Results from an EMSL Arrows Calculation
 |
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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=31620
archive.emsl.pnl.gov:chemdb2/35/75/dft-b3lyp-C7H7N2O6-55388.out-2016-7-4-5:6:41
argument 1 = /dtemp/bylaska/SNWC/tntjob_55388/dft-C7H7N2O6-56053-2016-7-4-6:59:21.nw
============================== echo of input deck ==============================
permanent_dir /dtemp/bylaska/SNWC/tntjob_55388
title "swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade "
#vtag= osmiles:O=N(=O)C1=CC(O)C(OC)=C([CH-]1)N(=O)=O:osmiles
echo
start dft-b3lyp-C7H7N2O6-55388
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
O 3.59342 0.14495 3.38366
N 3.37577 0.70627 2.29910
O 3.79183 1.82825 1.99124
C 2.57425 -0.00394 1.29849
C 2.10381 -1.22621 1.59199
C 1.25712 -2.01518 0.63657
O 0.05199 -2.30077 1.33466
C 0.95072 -1.33301 -0.69751
O 0.05636 -1.95900 -1.55461
C 0.09151 -3.38535 -1.59272
C 1.45943 -0.10932 -0.96264
C 2.27360 0.58722 0.01522
H 2.60622 1.60043 -0.19647
N 1.16488 0.54363 -2.23668
O 1.06801 1.77734 -2.21546
O 1.10093 -0.15154 -3.26067
H 2.30884 -1.70898 2.54569
H 1.77382 -2.96323 0.44975
H -0.67860 -1.83214 0.89425
H -0.42119 -3.71196 -2.50221
H -0.44922 -3.80065 -0.73734
H 1.11682 -3.76826 -1.62681
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; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.126000 1.576000 1.635000 1.635000 2.096000 1.576000 1.635000 1.576000 2.096000 1.635000 1.635000 1.172000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-C7H7N2O6-55388.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
56
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C7H7N2O6-55388.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
57
gaussian
output lumo-restricted.cube
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = g447
program = /dtemp/bylaska/bin/nwchem
date = Mon Jul 4 00:00:02 2016
compiled = Mon_Mar_28_11:49:51_2016
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28078
ga revision = 10636
input = /dtemp/bylaska/SNWC/tntjob_55388/dft-C7H7N2O6-56053-2016-7-4-6:59:21.nw
prefix = dft-b3lyp-C7H7N2O6-55388.
data base = /dtemp/bylaska/SNWC/tntjob_55388/dft-b3lyp-C7H7N2O6-55388.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_55388
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 1.97536414 0.66419676 3.39779730
2 N 7.0000 1.75771414 1.22551676 2.31323730
3 O 8.0000 2.17377414 2.34749676 2.00537730
4 C 6.0000 0.95619414 0.51530676 1.31262730
5 C 6.0000 0.48575414 -0.70696324 1.60612730
6 C 6.0000 -0.36093586 -1.49593324 0.65070730
7 O 8.0000 -1.56606586 -1.78152324 1.34879730
8 C 6.0000 -0.66733586 -0.81376324 -0.68337270
9 O 8.0000 -1.56169586 -1.43975324 -1.54047270
10 C 6.0000 -1.52654586 -2.86610324 -1.57858270
11 C 6.0000 -0.15862586 0.40992676 -0.94850270
12 C 6.0000 0.65554414 1.10646676 0.02935730
13 H 1.0000 0.98816414 2.11967676 -0.18233270
14 N 7.0000 -0.45317586 1.06287676 -2.22254270
15 O 8.0000 -0.55004586 2.29658676 -2.20132270
16 O 8.0000 -0.51712586 0.36770676 -3.24653270
17 H 1.0000 0.69078414 -1.18973324 2.55982730
18 H 1.0000 0.15576414 -2.44398324 0.46388730
19 H 1.0000 -2.29665586 -1.31289324 0.90838730
20 H 1.0000 -2.03924586 -3.19271324 -2.48807270
21 H 1.0000 -2.06727586 -3.28140324 -0.72320270
22 H 1.0000 -0.50123586 -3.24901324 -1.61267270
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1020.2060544040
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 1.24045
2 Stretch 2 3 1.23561
3 Stretch 2 4 1.46562
4 Stretch 4 5 1.34216
5 Stretch 4 12 1.44452
6 Stretch 5 6 1.50073
7 Stretch 5 17 1.08842
8 Stretch 6 7 1.42170
9 Stretch 6 8 1.52938
10 Stretch 6 18 1.09576
11 Stretch 7 19 0.97331
12 Stretch 8 9 1.38794
13 Stretch 8 11 1.35148
14 Stretch 9 10 1.42729
15 Stretch 10 20 1.09394
16 Stretch 10 21 1.09386
17 Stretch 10 22 1.09501
18 Stretch 11 12 1.45060
19 Stretch 11 14 1.46160
20 Stretch 12 13 1.08722
21 Stretch 14 15 1.23769
22 Stretch 14 16 1.23932
23 Bend 1 2 3 124.72666
24 Bend 1 2 4 118.26807
25 Bend 2 4 5 118.92626
26 Bend 2 4 12 121.46786
27 Bend 3 2 4 117.00452
28 Bend 4 5 6 122.49984
29 Bend 4 5 17 121.97271
30 Bend 4 12 11 121.27623
31 Bend 4 12 13 119.38548
32 Bend 5 4 12 119.60385
33 Bend 5 6 7 105.73837
34 Bend 5 6 8 115.71366
35 Bend 5 6 18 107.29918
36 Bend 6 5 17 115.52668
37 Bend 6 7 19 108.50442
38 Bend 6 8 9 117.81373
39 Bend 6 8 11 119.97238
40 Bend 7 6 8 110.37104
41 Bend 7 6 18 108.03701
42 Bend 8 6 18 109.36994
43 Bend 8 9 10 116.82998
44 Bend 8 11 12 120.91661
45 Bend 8 11 14 119.97626
46 Bend 9 8 11 121.99064
47 Bend 9 10 20 108.00033
48 Bend 9 10 21 110.26480
49 Bend 9 10 22 111.92218
50 Bend 11 12 13 119.20553
51 Bend 11 14 15 116.49550
52 Bend 11 14 16 118.68767
53 Bend 12 11 14 119.09102
54 Bend 15 14 16 124.69822
55 Bend 20 10 21 107.76401
56 Bend 20 10 22 107.97214
57 Bend 21 10 22 110.75957
58 Torsion 1 2 4 5 0.23403
59 Torsion 1 2 4 12 179.71324
60 Torsion 2 4 5 6 178.99479
61 Torsion 2 4 5 17 -0.67194
62 Torsion 2 4 12 11 -178.85857
63 Torsion 2 4 12 13 -3.08095
64 Torsion 3 2 4 5 179.93261
65 Torsion 3 2 4 12 -0.58818
66 Torsion 4 5 6 7 -122.96325
67 Torsion 4 5 6 8 -0.47578
68 Torsion 4 5 6 18 121.90494
69 Torsion 4 12 11 8 0.36304
70 Torsion 4 12 11 14 178.90308
71 Torsion 5 4 12 11 0.61717
72 Torsion 5 4 12 13 176.39480
73 Torsion 5 6 7 19 114.07556
74 Torsion 5 6 8 9 -173.25426
75 Torsion 5 6 8 11 1.42554
76 Torsion 6 5 4 12 -0.49432
77 Torsion 6 8 9 10 -36.06581
78 Torsion 6 8 11 12 -1.37320
79 Torsion 6 8 11 14 -179.90040
80 Torsion 7 6 5 17 56.72345
81 Torsion 7 6 8 9 -53.25714
82 Torsion 7 6 8 11 121.42267
83 Torsion 8 6 5 17 179.21093
84 Torsion 8 6 7 19 -11.76194
85 Torsion 8 9 10 20 -162.77255
86 Torsion 8 9 10 21 79.71556
87 Torsion 8 9 10 22 -44.05531
88 Torsion 8 11 12 13 -175.42204
89 Torsion 8 11 14 15 146.54487
90 Torsion 8 11 14 16 -37.22715
91 Torsion 9 8 6 18 65.47067
92 Torsion 9 8 11 12 173.07799
93 Torsion 9 8 11 14 -5.44921
94 Torsion 10 9 8 11 149.36846
95 Torsion 11 8 6 18 -119.84952
96 Torsion 12 4 5 17 179.83895
97 Torsion 12 11 14 15 -32.00919
98 Torsion 12 11 14 16 144.21879
99 Torsion 13 12 11 14 3.11800
100 Torsion 17 5 6 18 -58.40835
101 Torsion 18 6 7 19 -131.29944
XYZ format geometry
-------------------
22
geometry
O 1.97536414 0.66419676 3.39779730
N 1.75771414 1.22551676 2.31323730
O 2.17377414 2.34749676 2.00537730
C 0.95619414 0.51530676 1.31262730
C 0.48575414 -0.70696324 1.60612730
C -0.36093586 -1.49593324 0.65070730
O -1.56606586 -1.78152324 1.34879730
C -0.66733586 -0.81376324 -0.68337270
O -1.56169586 -1.43975324 -1.54047270
C -1.52654586 -2.86610324 -1.57858270
C -0.15862586 0.40992676 -0.94850270
C 0.65554414 1.10646676 0.02935730
H 0.98816414 2.11967676 -0.18233270
N -0.45317586 1.06287676 -2.22254270
O -0.55004586 2.29658676 -2.20132270
O -0.51712586 0.36770676 -3.24653270
H 0.69078414 -1.18973324 2.55982730
H 0.15576414 -2.44398324 0.46388730
H -2.29665586 -1.31289324 0.90838730
H -2.03924586 -3.19271324 -2.48807270
H -2.06727586 -3.28140324 -0.72320270
H -0.50123586 -3.24901324 -1.61267270
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.34412 | 1.24045
3 O | 2 N | 2.33496 | 1.23561
4 C | 2 N | 2.76963 | 1.46562
5 C | 4 C | 2.53632 | 1.34216
6 C | 5 C | 2.83596 | 1.50073
7 O | 6 C | 2.68662 | 1.42170
8 C | 6 C | 2.89011 | 1.52938
9 O | 8 C | 2.62282 | 1.38794
10 C | 9 O | 2.69719 | 1.42729
11 C | 8 C | 2.55393 | 1.35148
12 C | 4 C | 2.72975 | 1.44452
12 C | 11 C | 2.74124 | 1.45060
13 H | 12 C | 2.05454 | 1.08722
14 N | 11 C | 2.76203 | 1.46160
15 O | 14 N | 2.33889 | 1.23769
16 O | 14 N | 2.34197 | 1.23932
17 H | 5 C | 2.05681 | 1.08842
18 H | 6 C | 2.07068 | 1.09576
19 H | 7 O | 1.83929 | 0.97331
20 H | 10 C | 2.06725 | 1.09394
21 H | 10 C | 2.06710 | 1.09386
22 H | 10 C | 2.06927 | 1.09501
------------------------------------------------------------------------------
number of included internuclear distances: 22
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 124.73
1 O | 2 N | 4 C | 118.27
3 O | 2 N | 4 C | 117.00
2 N | 4 C | 5 C | 118.93
2 N | 4 C | 12 C | 121.47
5 C | 4 C | 12 C | 119.60
4 C | 5 C | 6 C | 122.50
4 C | 5 C | 17 H | 121.97
6 C | 5 C | 17 H | 115.53
5 C | 6 C | 7 O | 105.74
5 C | 6 C | 8 C | 115.71
5 C | 6 C | 18 H | 107.30
7 O | 6 C | 8 C | 110.37
7 O | 6 C | 18 H | 108.04
8 C | 6 C | 18 H | 109.37
6 C | 7 O | 19 H | 108.50
6 C | 8 C | 9 O | 117.81
6 C | 8 C | 11 C | 119.97
9 O | 8 C | 11 C | 121.99
8 C | 9 O | 10 C | 116.83
9 O | 10 C | 20 H | 108.00
9 O | 10 C | 21 H | 110.26
9 O | 10 C | 22 H | 111.92
20 H | 10 C | 21 H | 107.76
20 H | 10 C | 22 H | 107.97
21 H | 10 C | 22 H | 110.76
8 C | 11 C | 12 C | 120.92
8 C | 11 C | 14 N | 119.98
12 C | 11 C | 14 N | 119.09
4 C | 12 C | 11 C | 121.28
4 C | 12 C | 13 H | 119.39
11 C | 12 C | 13 H | 119.21
11 C | 14 N | 15 O | 116.50
11 C | 14 N | 16 O | 118.69
15 O | 14 N | 16 O | 124.70
------------------------------------------------------------------------------
number of included internuclear angles: 35
==============================================================================
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
----------------------------
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93 94 95
96 97 98 99 100
101
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 1.97536414 0.66419676 3.39779730
2 N 7.0000 1.75771414 1.22551676 2.31323730
3 O 8.0000 2.17377414 2.34749676 2.00537730
4 C 6.0000 0.95619414 0.51530676 1.31262730
5 C 6.0000 0.48575414 -0.70696324 1.60612730
6 C 6.0000 -0.36093586 -1.49593324 0.65070730
7 O 8.0000 -1.56606586 -1.78152324 1.34879730
8 C 6.0000 -0.66733586 -0.81376324 -0.68337270
9 O 8.0000 -1.56169586 -1.43975324 -1.54047270
10 C 6.0000 -1.52654586 -2.86610324 -1.57858270
11 C 6.0000 -0.15862586 0.40992676 -0.94850270
12 C 6.0000 0.65554414 1.10646676 0.02935730
13 H 1.0000 0.98816414 2.11967676 -0.18233270
14 N 7.0000 -0.45317586 1.06287676 -2.22254270
15 O 8.0000 -0.55004586 2.29658676 -2.20132270
16 O 8.0000 -0.51712586 0.36770676 -3.24653270
17 H 1.0000 0.69078414 -1.18973324 2.55982730
18 H 1.0000 0.15576414 -2.44398324 0.46388730
19 H 1.0000 -2.29665586 -1.31289324 0.90838730
20 H 1.0000 -2.03924586 -3.19271324 -2.48807270
21 H 1.0000 -2.06727586 -3.28140324 -0.72320270
22 H 1.0000 -0.50123586 -3.24901324 -1.61267270
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1020.2060544040
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 : 5.65619E-07
Largest S eigenvalue : 7.75723E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.66D-07 1.09D-06 1.67D-06 4.16D-06 5.65D-06 7.76D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -824.46520260
Renormalizing density from 111.00 to 112
Non-variational initial energy
------------------------------
Total energy = -837.151116
1-e energy = -3184.485749
2-e energy = 1327.128578
HOMO = 0.057308
LUMO = 0.117130
Time after variat. SCF: 11.4
Time prior to 1st pass: 11.4
Grid integrated density: 111.998304947328
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247462
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -830.9104645722 -1.85D+03 1.84D+01 8.61D+00 20.8
d= 0,ls=0.0,diis 2 -827.9682825505 2.94D+00 1.84D+01 2.80D+01 32.4
d= 0,ls=0.0,diis 3 -831.7482166493 -3.78D+00 7.73D-03 9.20D-01 41.9
d= 0,ls=0.0,diis 4 -831.7354431210 1.28D-02 2.94D-03 1.04D+00 51.4
d= 0,ls=0.0,diis 5 -831.8426120812 -1.07D-01 8.82D-04 2.45D-01 60.9
d= 0,ls=0.0,diis 6 -831.8666006225 -2.40D-02 3.10D-04 2.06D-02 70.5
Resetting Diis
d= 0,ls=0.0,diis 7 -831.8684265725 -1.83D-03 1.49D-04 5.50D-03 80.0
d= 0,ls=0.0,diis 8 -831.8688620077 -4.35D-04 1.68D-04 1.11D-03 89.5
d= 0,ls=0.0,diis 9 -831.8681612948 7.01D-04 1.22D-04 7.34D-03 99.1
d= 0,ls=0.0,diis 10 -831.8689902808 -8.29D-04 1.90D-05 7.31D-05 108.6
d= 0,ls=0.0,diis 11 -831.8689977949 -7.51D-06 5.61D-06 1.62D-05 118.2
d= 0,ls=0.0,diis 12 -831.8689998125 -2.02D-06 9.49D-06 1.53D-06 127.7
d= 0,ls=0.0,diis 13 -831.8690003345 -5.22D-07 3.84D-06 1.40D-06 137.3
Total DFT energy = -831.869000334538
One electron energy = -3179.120828567351
Coulomb energy = 1433.108055860670
Exchange-Corr. energy = -106.062282031832
Nuclear repulsion energy = 1020.206054403975
Numeric. integr. density = 111.999990319043
Total iterative time = 125.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.002895D+01
MO Center= 4.9D-01, -6.8D-01, 1.6D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.561163 5 C s 118 0.449449 5 C s
Vector 16 Occ=2.000000D+00 E=-1.098265D+00
MO Center= -4.9D-01, 1.2D+00, -2.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.392213 14 N s 393 0.268999 15 O s
422 0.266575 16 O s 368 0.165379 14 N s
397 0.156343 15 O s 426 0.152525 16 O s
Vector 17 Occ=2.000000D+00 E=-1.095251D+00
MO Center= 1.9D+00, 1.4D+00, 2.5D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391775 2 N s 64 0.271117 3 O s
6 0.264268 1 O s 10 0.157343 1 O s
68 0.157042 3 O s 39 0.154048 2 N s
Vector 18 Occ=2.000000D+00 E=-9.471441D-01
MO Center= -1.4D+00, -1.4D+00, -1.3D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.475854 9 O s 242 0.316036 9 O s
234 -0.160310 9 O s
Vector 19 Occ=2.000000D+00 E=-9.268900D-01
MO Center= -5.3D-01, 1.1D+00, -2.5D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.359687 16 O s 393 0.351001 15 O s
426 -0.247827 16 O s 397 0.242682 15 O s
366 0.178156 14 N py
Vector 20 Occ=2.000000D+00 E=-9.252196D-01
MO Center= 2.0D+00, 1.4D+00, 2.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360722 1 O s 64 -0.355661 3 O s
10 0.267559 1 O s 68 -0.261652 3 O s
37 -0.159424 2 N py
Vector 21 Occ=2.000000D+00 E=-9.034954D-01
MO Center= -1.5D+00, -1.6D+00, 9.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.487628 7 O s 184 0.343091 7 O s
176 -0.166132 7 O s 151 0.160216 6 C s
Vector 22 Occ=2.000000D+00 E=-7.338617D-01
MO Center= 1.6D-01, 2.2D-01, -1.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.267668 11 C s 93 0.224053 4 C s
325 0.179360 12 C s 209 0.161256 8 C s
122 0.151819 5 C s
Vector 23 Occ=2.000000D+00 E=-6.924998D-01
MO Center= 4.5D-01, 4.5D-01, 3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.266740 4 C s 296 -0.223445 11 C s
122 0.151146 5 C s
Vector 24 Occ=2.000000D+00 E=-6.300269D-01
MO Center= -2.8D-01, -5.5D-01, -7.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.269566 6 C s 209 0.178218 8 C s
Vector 25 Occ=2.000000D+00 E=-6.072111D-01
MO Center= -8.0D-01, -1.7D+00, -6.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.339361 10 C s
Vector 26 Occ=2.000000D+00 E=-5.618410D-01
MO Center= 2.0D-01, 5.0D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.290027 12 C s 364 -0.218824 14 N s
329 0.174047 12 C s
Vector 27 Occ=2.000000D+00 E=-5.421049D-01
MO Center= 1.3D-01, -4.9D-01, 4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.214558 2 N s 209 0.214574 8 C s
122 -0.207253 5 C s 267 0.176217 10 C s
238 -0.155980 9 O s
Vector 28 Occ=2.000000D+00 E=-4.945591D-01
MO Center= -1.6D-01, -4.5D-01, 2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.213597 6 C s 325 0.195492 12 C s
122 -0.150890 5 C s
Vector 29 Occ=2.000000D+00 E=-4.585584D-01
MO Center= -4.2D-02, 4.7D-01, -7.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.205000 14 N s 426 -0.195736 16 O s
422 -0.184263 16 O s 397 -0.178210 15 O s
393 -0.171495 15 O s
Vector 30 Occ=2.000000D+00 E=-4.410555D-01
MO Center= 8.4D-01, 8.8D-01, 8.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.188561 1 O s 6 0.174797 1 O s
68 0.169900 3 O s 35 -0.155807 2 N s
64 0.156278 3 O s
Vector 31 Occ=2.000000D+00 E=-4.168732D-01
MO Center= -5.1D-01, 3.8D-02, -1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.225238 14 N px
Vector 32 Occ=2.000000D+00 E=-4.079998D-01
MO Center= -2.6D-01, -4.2D-01, -5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.155017 9 O py
Vector 33 Occ=2.000000D+00 E=-4.041222D-01
MO Center= 1.8D+00, 1.3D+00, 2.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.285176 2 N px 32 0.186852 2 N px
40 0.179677 2 N px 7 0.154665 1 O px
Vector 34 Occ=2.000000D+00 E=-3.990400D-01
MO Center= -4.6D-01, 6.8D-01, -2.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.207938 16 O s 422 0.173935 16 O s
365 -0.163105 14 N px 367 0.155115 14 N pz
Vector 35 Occ=2.000000D+00 E=-3.931163D-01
MO Center= 5.4D-02, 3.9D-01, 5.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.155455 15 O s 366 0.150580 14 N py
Vector 36 Occ=2.000000D+00 E=-3.900815D-01
MO Center= 1.0D+00, 1.2D+00, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.194425 1 O s 68 -0.187280 3 O s
9 0.162131 1 O pz 6 0.155420 1 O s
66 -0.155171 3 O py
Vector 37 Occ=2.000000D+00 E=-3.639810D-01
MO Center= -1.2D-01, -4.7D-01, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.172774 4 C s 181 0.163559 7 O px
Vector 38 Occ=2.000000D+00 E=-3.633807D-01
MO Center= -1.2D+00, -2.0D+00, -1.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.186035 10 C px
Vector 39 Occ=2.000000D+00 E=-3.455512D-01
MO Center= -8.9D-01, -1.4D+00, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.163215 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.349158D-01
MO Center= -6.5D-01, -1.6D+00, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.160759 6 C py 457 0.155730 18 H s
152 0.151365 6 C px
Vector 41 Occ=2.000000D+00 E=-3.106623D-01
MO Center= -4.4D-01, -1.0D+00, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.153245 10 C pz
Vector 42 Occ=2.000000D+00 E=-2.867021D-01
MO Center= 1.5D-02, -4.0D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.150425 8 C s
Vector 43 Occ=2.000000D+00 E=-2.598065D-01
MO Center= -1.1D+00, -1.6D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.212016 7 O pz 187 0.180776 7 O pz
239 0.157181 9 O px
Vector 44 Occ=2.000000D+00 E=-2.471392D-01
MO Center= 2.8D-01, 2.0D-01, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.194851 12 C py 350 0.162114 13 H s
Vector 45 Occ=2.000000D+00 E=-2.316244D-01
MO Center= -1.1D+00, -1.2D+00, -3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.203608 6 C s 183 0.176996 7 O pz
239 -0.163047 9 O px 187 0.159061 7 O pz
Vector 46 Occ=2.000000D+00 E=-2.149511D-01
MO Center= -6.1D-01, -4.6D-01, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.159857 16 O py 428 0.151295 16 O py
Vector 47 Occ=2.000000D+00 E=-1.974740D-01
MO Center= -1.7D-02, 3.3D-01, -3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 -0.141502 9 O px 94 0.140363 4 C px
326 0.139794 12 C px 243 -0.137917 9 O px
396 -0.133794 15 O pz 394 -0.131446 15 O px
Vector 48 Occ=2.000000D+00 E=-1.945194D-01
MO Center= 2.3D-01, 1.2D+00, -9.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.262625 16 O px 427 0.239121 16 O px
394 -0.226914 15 O px 307 -0.207335 11 C pz
398 -0.206703 15 O px 372 -0.186265 14 N s
419 0.180738 16 O px 390 -0.155803 15 O px
Vector 49 Occ=2.000000D+00 E=-1.935653D-01
MO Center= 1.8D+00, 1.5D+00, 2.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.247204 1 O px 65 -0.246908 3 O px
11 0.224525 1 O px 69 -0.224349 3 O px
3 0.170062 1 O px 61 -0.169387 3 O px
Vector 50 Occ=2.000000D+00 E=-1.915538D-01
MO Center= 1.1D+00, 1.1D+00, 1.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.206157 3 O pz 71 0.195718 3 O pz
7 0.157022 1 O px
Vector 51 Occ=2.000000D+00 E=-1.811301D-01
MO Center= -1.9D-01, 1.0D+00, -8.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.303839 15 O pz 400 0.282807 15 O pz
392 0.212046 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.737805D-01
MO Center= 1.5D+00, 9.1D-01, 2.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.266808 1 O py 67 -0.251078 3 O pz
12 0.242477 1 O py 71 -0.227819 3 O pz
4 0.186822 1 O py 63 -0.174753 3 O pz
7 0.169154 1 O px 11 0.159942 1 O px
Vector 53 Occ=2.000000D+00 E=-1.698222D-01
MO Center= -6.6D-01, 1.2D-01, -2.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.295763 16 O py 428 0.268428 16 O py
420 0.206490 16 O py 425 -0.172668 16 O pz
429 -0.171216 16 O pz 241 -0.170073 9 O pz
245 -0.162674 9 O pz
Vector 54 Occ=2.000000D+00 E=-1.600926D-01
MO Center= -4.8D-01, -8.5D-01, 1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.273792 7 O py 186 0.257722 7 O py
178 0.189717 7 O py 187 0.169228 7 O pz
183 0.164130 7 O pz 67 -0.155603 3 O pz
Vector 55 Occ=2.000000D+00 E=-1.310102D-01
MO Center= -1.5D-01, -1.6D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.168009 11 C px
Vector 56 Occ=2.000000D+00 E=-1.919505D-02
MO Center= 1.3D-01, -1.5D-01, 3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.222624 12 C px 326 -0.208512 12 C px
127 0.205901 5 C px 123 0.170629 5 C px
214 0.168481 8 C px 334 -0.164453 12 C px
210 0.160833 8 C px
Vector 57 Occ=0.000000D+00 E= 3.495921D-02
MO Center= 1.1D+00, 1.2D+00, 9.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274726 2 N px 36 0.239051 2 N px
369 0.211553 14 N px 69 -0.183490 3 O px
11 -0.182484 1 O px 365 0.183152 14 N px
7 -0.165835 1 O px 161 -0.165537 6 C py
65 -0.164392 3 O px 32 0.159709 2 N px
Vector 58 Occ=0.000000D+00 E= 3.522187D-02
MO Center= 2.5D-02, 7.7D-01, -9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.319988 14 N px 365 0.273986 14 N px
398 -0.215445 15 O px 427 -0.213578 16 O px
275 0.211099 10 C s 394 -0.193113 15 O px
423 -0.191224 16 O px 499 -0.190602 22 H s
361 0.183077 14 N px 214 -0.167384 8 C px
Vector 59 Occ=0.000000D+00 E= 7.718963D-02
MO Center= -1.8D+00, -4.1D+00, -1.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.849025 10 C s 479 -2.484577 20 H s
489 -1.422991 21 H s 499 -1.387798 22 H s
220 1.247694 8 C pz 246 -0.970592 9 O s
271 0.909244 10 C s 162 -0.846713 6 C pz
307 -0.845027 11 C pz 372 -0.814634 14 N s
Vector 60 Occ=0.000000D+00 E= 1.019937D-01
MO Center= -2.4D+00, -2.0D+00, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.901373 10 C s 469 2.319693 19 H s
219 1.937821 8 C py 499 -1.855954 22 H s
160 1.739053 6 C px 459 -1.565934 18 H s
218 1.174805 8 C px 217 -1.020880 8 C s
277 0.869558 10 C py 161 -0.857118 6 C py
Vector 61 Occ=0.000000D+00 E= 1.044322D-01
MO Center= -3.6D-01, -3.0D+00, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 3.594413 20 H s 449 -2.799698 17 H s
459 -2.723229 18 H s 133 1.740014 5 C pz
278 1.582311 10 C pz 130 1.198355 5 C s
155 1.110286 6 C s 132 -1.072465 5 C py
489 -0.905163 21 H s 161 -0.896255 6 C py
Vector 62 Occ=0.000000D+00 E= 1.178135D-01
MO Center= -8.6D-01, -1.4D+00, -9.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 3.683307 21 H s 352 -3.037178 13 H s
335 2.818177 12 C py 372 2.561355 14 N s
275 -2.412742 10 C s 479 -2.272973 20 H s
307 2.120042 11 C pz 43 2.077777 2 N s
306 -1.967376 11 C py 278 -1.746791 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.243102D-01
MO Center= 1.1D-01, -2.5D+00, 6.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.332803 17 H s 133 -4.320776 5 C pz
499 -3.799804 22 H s 479 3.777934 20 H s
278 1.965480 10 C pz 104 1.872175 4 C pz
276 1.805516 10 C px 130 -1.755650 5 C s
336 -1.610369 12 C pz 220 -1.592883 8 C pz
Vector 64 Occ=0.000000D+00 E= 1.295111D-01
MO Center= 4.4D-01, 1.0D+00, -3.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 6.828294 13 H s 335 -6.203675 12 C py
219 -4.525704 8 C py 275 -3.802770 10 C s
449 -2.979859 17 H s 489 2.830344 21 H s
133 2.272048 5 C pz 132 -2.020157 5 C py
334 -1.938741 12 C px 306 1.875592 11 C py
Vector 65 Occ=0.000000D+00 E= 1.410485D-01
MO Center= -6.6D-01, -2.5D+00, -9.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.641130 18 H s 161 4.145469 6 C py
499 -3.902854 22 H s 275 3.262920 10 C s
449 -3.245511 17 H s 133 2.261249 5 C pz
307 -2.233431 11 C pz 132 -2.014718 5 C py
336 1.762357 12 C pz 489 1.714083 21 H s
Vector 66 Occ=0.000000D+00 E= 1.472372D-01
MO Center= 6.1D-02, -3.7D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.670173 2 N s 102 -1.617000 4 C px
459 -1.426005 18 H s 161 -1.357792 6 C py
219 1.204061 8 C py 489 -0.919990 21 H s
103 -0.848046 4 C py 104 -0.836577 4 C pz
306 -0.839243 11 C py 246 0.825205 9 O s
Vector 67 Occ=0.000000D+00 E= 1.588474D-01
MO Center= -1.1D-01, -1.4D+00, -4.1D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 5.798488 11 C pz 459 5.598888 18 H s
449 -4.773223 17 H s 372 4.081320 14 N s
489 -4.089279 21 H s 43 -3.686726 2 N s
220 -3.407895 8 C pz 479 3.233165 20 H s
161 3.172149 6 C py 499 -3.048206 22 H s
Vector 68 Occ=0.000000D+00 E= 1.620389D-01
MO Center= 3.4D-01, -3.8D-01, 8.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.732068 2 N s 104 -3.919448 4 C pz
102 -3.151329 4 C px 489 -3.110543 21 H s
352 2.813423 13 H s 103 -2.646390 4 C py
372 2.540287 14 N s 459 2.316484 18 H s
220 -2.248611 8 C pz 499 -2.076399 22 H s
Vector 69 Occ=0.000000D+00 E= 1.720831D-01
MO Center= -5.8D-01, 2.1D-01, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.055528 14 N s 307 4.711409 11 C pz
352 3.130173 13 H s 306 -3.036247 11 C py
43 2.460697 2 N s 277 2.371773 10 C py
275 2.273115 10 C s 72 -2.213879 3 O s
304 -2.037919 11 C s 217 -1.985140 8 C s
Vector 70 Occ=0.000000D+00 E= 1.799787D-01
MO Center= -9.8D-01, -1.6D+00, -7.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 4.956759 22 H s 43 4.428788 2 N s
276 -3.338673 10 C px 459 -3.167419 18 H s
218 -2.905778 8 C px 307 2.904304 11 C pz
372 2.866678 14 N s 489 -2.701076 21 H s
102 -2.473773 4 C px 220 -2.264941 8 C pz
Vector 71 Occ=0.000000D+00 E= 1.851027D-01
MO Center= -1.6D-01, -4.1D-01, 4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.428364 10 C s 161 -3.536089 6 C py
459 -2.711355 18 H s 219 2.007015 8 C py
159 1.780715 6 C s 352 -1.650241 13 H s
246 -1.510385 9 O s 155 1.489656 6 C s
304 1.470658 11 C s 333 1.389800 12 C s
Vector 72 Occ=0.000000D+00 E= 1.924585D-01
MO Center= -1.6D+00, -1.9D+00, -6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.346270 8 C py 372 5.128498 14 N s
160 4.559640 6 C px 479 4.395089 20 H s
159 -3.448806 6 C s 217 -3.423208 8 C s
278 3.319690 10 C pz 188 3.285485 7 O s
246 3.133799 9 O s 307 3.099437 11 C pz
Vector 73 Occ=0.000000D+00 E= 1.980763D-01
MO Center= -1.1D+00, -2.1D+00, -8.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.262259 10 C s 219 5.453488 8 C py
220 5.043458 8 C pz 218 4.838469 8 C px
489 -2.530613 21 H s 43 2.507402 2 N s
217 -2.484897 8 C s 334 2.367073 12 C px
469 2.367965 19 H s 479 -2.375313 20 H s
Vector 74 Occ=0.000000D+00 E= 2.000735D-01
MO Center= 2.9D-01, 2.3D-01, 7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.044785 2 N s 372 3.920850 14 N s
14 -2.793554 1 O s 430 -2.462571 16 O s
72 -1.861462 3 O s 46 1.551641 2 N pz
161 1.383515 6 C py 499 1.367257 22 H s
459 1.337759 18 H s 489 -1.338402 21 H s
Vector 75 Occ=0.000000D+00 E= 2.114250D-01
MO Center= 6.4D-02, -1.1D+00, -7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 4.456955 10 C pz 372 -4.068104 14 N s
219 3.933315 8 C py 489 -3.830432 21 H s
479 3.497470 20 H s 499 2.743310 22 H s
275 2.519918 10 C s 131 -2.307402 5 C px
352 -1.986233 13 H s 459 -1.990632 18 H s
Vector 76 Occ=0.000000D+00 E= 2.134483D-01
MO Center= -1.5D-02, 6.1D-02, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.114134 2 N s 459 -3.413962 18 H s
161 -3.210940 6 C py 102 -3.116435 4 C px
219 2.903855 8 C py 276 2.614302 10 C px
334 2.615576 12 C px 160 2.427398 6 C px
72 -2.333996 3 O s 499 -2.271408 22 H s
Vector 77 Occ=0.000000D+00 E= 2.232192D-01
MO Center= -1.0D-01, -1.9D+00, -3.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.982871 18 H s 479 -4.940427 20 H s
133 -3.000753 5 C pz 43 -2.853648 2 N s
278 -2.841017 10 C pz 449 2.782190 17 H s
275 2.477696 10 C s 276 -2.489697 10 C px
14 2.397029 1 O s 220 -2.353627 8 C pz
Vector 78 Occ=0.000000D+00 E= 2.270933D-01
MO Center= 3.6D-01, -1.2D+00, 1.3D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.137264 10 C s 449 7.073951 17 H s
133 -6.612691 5 C pz 219 6.127211 8 C py
43 -4.846687 2 N s 217 -4.647306 8 C s
278 4.601527 10 C pz 72 4.093739 3 O s
479 3.873211 20 H s 276 3.803275 10 C px
Vector 79 Occ=0.000000D+00 E= 2.283089D-01
MO Center= -2.9D-01, -2.8D-02, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.785892 10 C s 219 5.045683 8 C py
401 3.968873 15 O s 43 -3.895799 2 N s
374 -2.674403 14 N py 335 2.558962 12 C py
277 2.527817 10 C py 14 2.412655 1 O s
430 -2.408515 16 O s 160 2.370158 6 C px
Vector 80 Occ=0.000000D+00 E= 2.320982D-01
MO Center= 8.9D-01, -4.0D-01, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.563173 2 N s 459 6.502774 18 H s
372 -5.674783 14 N s 104 -5.392308 4 C pz
307 -5.275779 11 C pz 14 -4.702889 1 O s
162 -4.518258 6 C pz 102 -4.424297 4 C px
161 3.853715 6 C py 499 -3.590745 22 H s
Vector 81 Occ=0.000000D+00 E= 2.331055D-01
MO Center= -1.1D-01, 2.8D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 3.329332 14 N s 104 2.956002 4 C pz
459 2.937306 18 H s 401 -2.678632 15 O s
305 2.451594 11 C px 72 2.388556 3 O s
307 2.322816 11 C pz 188 -2.173919 7 O s
336 -2.121489 12 C pz 374 1.938594 14 N py
Vector 82 Occ=0.000000D+00 E= 2.377578D-01
MO Center= 8.2D-02, -5.5D-02, -5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.821323 12 C py 275 -5.841065 10 C s
352 -5.511746 13 H s 103 -3.997397 4 C py
479 -4.012571 20 H s 132 3.960071 5 C py
43 3.863256 2 N s 161 -3.750049 6 C py
499 3.500115 22 H s 278 -3.478018 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.422574D-01
MO Center= -9.9D-02, -6.1D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.496071 14 N s 307 7.150688 11 C pz
220 -5.853464 8 C pz 459 5.357857 18 H s
306 -4.770572 11 C py 335 4.546451 12 C py
161 4.322873 6 C py 499 -4.132419 22 H s
401 -3.729939 15 O s 336 -3.644104 12 C pz
Vector 84 Occ=0.000000D+00 E= 2.445137D-01
MO Center= -4.7D-02, -3.8D-01, 2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.955238 14 N s 307 6.653664 11 C pz
430 -6.186896 16 O s 133 5.537589 5 C pz
449 -5.380203 17 H s 275 -4.885876 10 C s
219 -4.043021 8 C py 335 -4.019667 12 C py
374 -3.986903 14 N py 43 -3.927908 2 N s
Vector 85 Occ=0.000000D+00 E= 2.539464D-01
MO Center= 3.9D-01, 5.8D-01, -7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.818258 12 C py 352 -8.172108 13 H s
372 6.456162 14 N s 218 6.173830 8 C px
275 4.506240 10 C s 307 4.339993 11 C pz
334 4.357127 12 C px 336 -3.823343 12 C pz
219 3.587806 8 C py 430 -3.595391 16 O s
Vector 86 Occ=0.000000D+00 E= 2.619016D-01
MO Center= -5.0D-01, -1.4D+00, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.536920 10 C s 43 9.344326 2 N s
372 -7.984020 14 N s 459 7.595468 18 H s
133 6.718567 5 C pz 219 6.724676 8 C py
218 6.136364 8 C px 449 -5.640724 17 H s
307 -5.465971 11 C pz 104 -5.151067 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.658608D-01
MO Center= -5.9D-01, 3.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -7.970205 11 C py 305 7.638656 11 C px
374 6.980511 14 N py 401 -6.770373 15 O s
218 -6.407893 8 C px 335 6.027123 12 C py
430 5.020031 16 O s 219 4.622092 8 C py
372 4.581183 14 N s 275 4.395975 10 C s
Vector 88 Occ=0.000000D+00 E= 2.673778D-01
MO Center= 4.3D-01, 2.3D-01, 4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.128751 1 O s 43 -5.115958 2 N s
104 4.577108 4 C pz 103 3.902922 4 C py
372 -3.795414 14 N s 430 3.679787 16 O s
489 3.566209 21 H s 46 -3.444439 2 N pz
352 -3.141932 13 H s 336 -2.931101 12 C pz
Vector 89 Occ=0.000000D+00 E= 2.687543D-01
MO Center= 3.0D-01, -1.2D+00, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.775604 6 C py 459 5.483942 18 H s
72 5.358527 3 O s 103 5.270312 4 C py
275 5.258328 10 C s 102 4.547140 4 C px
45 -4.482452 2 N py 307 4.406113 11 C pz
43 -4.358310 2 N s 499 -4.246174 22 H s
Vector 90 Occ=0.000000D+00 E= 2.741418D-01
MO Center= -7.2D-02, -3.7D-01, -4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.754180 8 C pz 102 6.609536 4 C px
305 6.424826 11 C px 275 5.739241 10 C s
219 4.791168 8 C py 334 -4.316477 12 C px
307 -4.143072 11 C pz 131 -3.979364 5 C px
162 -3.516398 6 C pz 160 3.317222 6 C px
Vector 91 Occ=0.000000D+00 E= 2.784073D-01
MO Center= 3.8D-01, 1.6D-02, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.206633 2 N s 103 -6.294799 4 C py
372 6.165896 14 N s 335 5.751964 12 C py
104 -5.703177 4 C pz 219 5.029637 8 C py
102 -4.933483 4 C px 306 -4.525899 11 C py
14 -4.389920 1 O s 133 4.366917 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.834043D-01
MO Center= 6.6D-01, 5.9D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.582980 12 C pz 45 -6.653775 2 N py
104 -6.444960 4 C pz 72 6.218597 3 O s
14 -5.928496 1 O s 133 5.575044 5 C pz
46 5.335809 2 N pz 132 -5.174277 5 C py
103 4.359587 4 C py 307 -4.050242 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.918873D-01
MO Center= -3.5D-01, -1.4D+00, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.633870 6 C px 430 -3.805010 16 O s
374 -3.729392 14 N py 131 -3.536902 5 C px
218 -2.958525 8 C px 219 -2.824701 8 C py
372 2.763660 14 N s 306 2.493169 11 C py
14 -2.448449 1 O s 401 2.446126 15 O s
Vector 94 Occ=0.000000D+00 E= 2.989908D-01
MO Center= -5.0D-01, -1.2D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.489204 14 N s 307 11.682577 11 C pz
306 -9.857787 11 C py 219 8.795517 8 C py
401 -6.775107 15 O s 275 6.583480 10 C s
374 6.044646 14 N py 130 -4.973222 5 C s
159 -4.828298 6 C s 162 4.791431 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.023053D-01
MO Center= 4.0D-01, -8.9D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -6.305072 14 N s 307 -6.158084 11 C pz
43 6.125142 2 N s 306 5.538057 11 C py
220 4.706289 8 C pz 275 3.720539 10 C s
449 3.463045 17 H s 459 -3.272634 18 H s
104 -3.006115 4 C pz 217 -2.925351 8 C s
Vector 96 Occ=0.000000D+00 E= 3.058192D-01
MO Center= 3.8D-01, 3.0D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.772827 2 N s 372 11.392355 14 N s
104 -7.913977 4 C pz 219 -7.611614 8 C py
102 -7.049988 4 C px 307 6.327578 11 C pz
220 -6.135853 8 C pz 72 -5.054230 3 O s
218 -4.512586 8 C px 304 -4.511512 11 C s
Vector 97 Occ=0.000000D+00 E= 3.102227D-01
MO Center= -2.4D-01, -2.0D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 5.898547 11 C pz 218 3.723982 8 C px
372 3.713187 14 N s 220 -3.651402 8 C pz
213 3.303480 8 C s 278 3.275894 10 C pz
131 3.066139 5 C px 336 -2.917578 12 C pz
305 -2.787383 11 C px 155 -2.542279 6 C s
Vector 98 Occ=0.000000D+00 E= 3.137915D-01
MO Center= 4.8D-01, 3.2D-01, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.584606 14 N s 307 15.155934 11 C pz
43 -14.021947 2 N s 104 9.797434 4 C pz
336 -7.940050 12 C pz 102 7.147064 4 C px
430 -6.329100 16 O s 14 4.912155 1 O s
375 -4.380153 14 N pz 162 4.211922 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.211063D-01
MO Center= 7.1D-02, -2.3D-01, 7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.330617 6 C py 14 -5.784306 1 O s
307 -5.495843 11 C pz 336 5.461302 12 C pz
132 -5.163069 5 C py 46 5.083840 2 N pz
45 -4.585702 2 N py 372 -4.222975 14 N s
278 3.904941 10 C pz 104 -3.833080 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.286919D-01
MO Center= 1.2D-01, 5.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.354511 14 N s 43 -6.379498 2 N s
160 4.186910 6 C px 133 4.156308 5 C pz
307 4.000953 11 C pz 220 3.849836 8 C pz
305 3.795595 11 C px 102 3.761937 4 C px
219 3.769877 8 C py 449 -3.497943 17 H s
Vector 101 Occ=0.000000D+00 E= 3.363843D-01
MO Center= -7.1D-02, -4.7D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.202299 8 C py 275 6.314831 10 C s
372 -6.305293 14 N s 218 5.440517 8 C px
43 4.002136 2 N s 307 -3.667307 11 C pz
103 -3.640351 4 C py 246 3.366053 9 O s
217 -3.246783 8 C s 104 -3.042308 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.408398D-01
MO Center= 2.6D-01, -1.1D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.958990 2 N s 275 -12.069870 10 C s
220 -6.456085 8 C pz 219 -6.234475 8 C py
307 5.336552 11 C pz 72 -4.443537 3 O s
102 -3.748034 4 C px 104 -3.720140 4 C pz
372 3.726906 14 N s 352 3.559676 13 H s
Vector 103 Occ=0.000000D+00 E= 3.475806D-01
MO Center= -3.2D-01, 2.7D-01, 2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.555094 10 C s 372 9.100253 14 N s
132 -8.112313 5 C py 161 8.142675 6 C py
45 -7.747755 2 N py 336 7.222758 12 C pz
220 6.667827 8 C pz 14 -6.158634 1 O s
72 5.916485 3 O s 219 5.942308 8 C py
Vector 104 Occ=0.000000D+00 E= 3.544135D-01
MO Center= -2.9D-01, 2.3D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.557806 2 N s 219 7.901935 8 C py
220 7.175492 8 C pz 275 6.703794 10 C s
217 -5.024267 8 C s 246 3.788254 9 O s
218 3.545698 8 C px 333 -3.349446 12 C s
101 -3.210457 4 C s 102 -2.997836 4 C px
Vector 105 Occ=0.000000D+00 E= 3.602491D-01
MO Center= 3.7D-01, -2.3D-02, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.290929 10 C s 307 5.588218 11 C pz
219 5.302387 8 C py 306 -4.767643 11 C py
278 4.173782 10 C pz 372 3.944664 14 N s
160 3.907745 6 C px 155 3.327060 6 C s
459 -3.175949 18 H s 213 -3.019965 8 C s
Vector 106 Occ=0.000000D+00 E= 3.661412D-01
MO Center= -5.4D-01, -1.2D+00, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.304133 10 C s 372 -8.952217 14 N s
218 8.730883 8 C px 219 6.656818 8 C py
307 -5.222284 11 C pz 271 5.060421 10 C s
305 -4.990098 11 C px 220 4.540834 8 C pz
334 3.506290 12 C px 217 -3.418759 8 C s
Vector 107 Occ=0.000000D+00 E= 3.736337D-01
MO Center= 3.4D-01, 3.7D-02, 8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.645684 5 C pz 306 -4.566046 11 C py
278 -4.334817 10 C pz 219 4.198364 8 C py
162 -4.109772 6 C pz 220 4.041216 8 C pz
161 -3.987128 6 C py 335 3.703777 12 C py
45 3.667632 2 N py 449 -3.482242 17 H s
Vector 108 Occ=0.000000D+00 E= 3.762561D-01
MO Center= 2.8D-02, -4.1D-02, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.599209 11 C pz 220 -10.767114 8 C pz
336 -8.924176 12 C pz 162 6.546363 6 C pz
372 6.115083 14 N s 278 4.424039 10 C pz
430 -4.300833 16 O s 375 -3.998599 14 N pz
102 3.934208 4 C px 160 3.805365 6 C px
Vector 109 Occ=0.000000D+00 E= 3.765034D-01
MO Center= 2.2D-01, -2.6D-01, 9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.399257 8 C py 213 4.306959 8 C s
155 -3.901815 6 C s 458 2.939117 18 H s
217 -2.733237 8 C s 43 2.710266 2 N s
275 2.453879 10 C s 307 -2.402483 11 C pz
300 -2.215297 11 C s 333 -2.186528 12 C s
Vector 110 Occ=0.000000D+00 E= 3.842126D-01
MO Center= -2.7D-01, -3.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.949413 6 C py 102 4.474793 4 C px
132 -4.198093 5 C py 352 -3.980524 13 H s
104 3.953592 4 C pz 336 -3.829975 12 C pz
374 -3.828234 14 N py 275 -3.737394 10 C s
271 -3.686243 10 C s 335 3.548192 12 C py
Vector 111 Occ=0.000000D+00 E= 3.907775D-01
MO Center= -8.5D-02, -3.1D-01, 9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.737535 5 C pz 219 -6.562380 8 C py
160 -5.876916 6 C px 449 -4.864503 17 H s
271 4.668333 10 C s 372 4.602464 14 N s
275 4.374438 10 C s 335 -4.315077 12 C py
374 -4.193080 14 N py 306 4.047350 11 C py
Vector 112 Occ=0.000000D+00 E= 3.939805D-01
MO Center= 5.1D-02, 1.0D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.245625 10 C s 104 7.187339 4 C pz
219 6.458736 8 C py 160 6.337434 6 C px
335 -5.055362 12 C py 220 4.809558 8 C pz
336 -4.586991 12 C pz 102 4.334043 4 C px
372 -4.290207 14 N s 334 -4.065071 12 C px
Vector 113 Occ=0.000000D+00 E= 4.030243D-01
MO Center= 1.2D-01, 3.1D-01, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.851865 10 C s 161 5.956264 6 C py
372 -5.878595 14 N s 336 -4.900719 12 C pz
46 -4.728448 2 N pz 305 4.241336 11 C px
278 4.100394 10 C pz 335 4.038218 12 C py
72 -3.896804 3 O s 162 3.868756 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.059207D-01
MO Center= -3.8D-01, -3.4D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.776197 6 C py 372 5.920356 14 N s
159 -5.325001 6 C s 459 5.340781 18 H s
304 -4.774315 11 C s 220 -4.305501 8 C pz
217 -4.022836 8 C s 43 3.819559 2 N s
218 -3.730108 8 C px 219 -3.682657 8 C py
Vector 115 Occ=0.000000D+00 E= 4.151932D-01
MO Center= 7.9D-02, 6.4D-02, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.354718 2 N py 46 -6.687310 2 N pz
14 6.488991 1 O s 275 -5.828914 10 C s
72 -5.588369 3 O s 246 4.048120 9 O s
271 -3.937538 10 C s 372 3.386785 14 N s
161 -3.192229 6 C py 104 3.172502 4 C pz
Vector 116 Occ=0.000000D+00 E= 4.185472D-01
MO Center= 2.6D-01, 6.4D-01, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.095094 5 C py 307 6.678130 11 C pz
374 -6.657188 14 N py 372 6.343449 14 N s
45 6.284136 2 N py 133 -5.837769 5 C pz
430 -5.751752 16 O s 336 -5.145985 12 C pz
103 -5.043348 4 C py 305 -4.840061 11 C px
Vector 117 Occ=0.000000D+00 E= 4.195721D-01
MO Center= -4.4D-01, -1.0D+00, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.094315 6 C py 275 6.526122 10 C s
306 6.312910 11 C py 459 6.138903 18 H s
307 -4.436812 11 C pz 155 -4.321093 6 C s
217 -3.797690 8 C s 45 3.653998 2 N py
220 3.624846 8 C pz 218 3.511896 8 C px
Vector 118 Occ=0.000000D+00 E= 4.263981D-01
MO Center= 2.2D-01, 4.6D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.455995 12 C py 219 9.595535 8 C py
132 6.655900 5 C py 275 5.711793 10 C s
352 -5.316615 13 H s 103 -5.106160 4 C py
160 4.323199 6 C px 449 3.990248 17 H s
133 -3.925824 5 C pz 155 3.809725 6 C s
Vector 119 Occ=0.000000D+00 E= 4.301387D-01
MO Center= -4.7D-01, 2.0D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.090391 8 C px 375 5.307034 14 N pz
336 5.000922 12 C pz 104 -4.293940 4 C pz
72 4.010214 3 O s 46 3.881107 2 N pz
305 -3.728295 11 C px 43 -3.657710 2 N s
334 3.447489 12 C px 220 -3.320896 8 C pz
Vector 120 Occ=0.000000D+00 E= 4.352684D-01
MO Center= 5.2D-01, 5.1D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.794694 8 C py 246 4.988022 9 O s
306 -4.997237 11 C py 372 -4.315128 14 N s
44 -4.099994 2 N px 271 -3.937543 10 C s
103 -3.717123 4 C py 160 3.723144 6 C px
102 3.598038 4 C px 104 -3.573083 4 C pz
Vector 121 Occ=0.000000D+00 E= 4.384291D-01
MO Center= -7.1D-01, 7.1D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.955890 10 C s 306 8.958216 11 C py
335 -6.831026 12 C py 372 -6.835164 14 N s
218 6.609549 8 C px 305 -5.427909 11 C px
374 -4.941578 14 N py 401 4.532751 15 O s
103 4.429687 4 C py 132 -4.201966 5 C py
Vector 122 Occ=0.000000D+00 E= 4.416107D-01
MO Center= 6.1D-01, 8.4D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.594647 11 C pz 374 6.222292 14 N py
336 -5.446332 12 C pz 305 4.564379 11 C px
97 4.337572 4 C s 220 -4.294030 8 C pz
162 4.091810 6 C pz 306 -4.044103 11 C py
43 -4.001808 2 N s 133 -4.015058 5 C pz
Vector 123 Occ=0.000000D+00 E= 4.468207D-01
MO Center= -1.0D+00, -1.1D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.651162 8 C py 246 6.028022 9 O s
218 5.244847 8 C px 275 4.457455 10 C s
162 3.976051 6 C pz 104 3.819636 4 C pz
133 -3.608938 5 C pz 336 -3.625592 12 C pz
271 -3.240003 10 C s 188 -3.215010 7 O s
Vector 124 Occ=0.000000D+00 E= 4.541104D-01
MO Center= -9.9D-03, -3.0D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.637600 10 C s 219 8.078031 8 C py
336 -6.860890 12 C pz 43 6.517164 2 N s
372 -6.312776 14 N s 335 6.146032 12 C py
104 6.061853 4 C pz 188 5.938212 7 O s
102 5.459732 4 C px 131 -4.511717 5 C px
Vector 125 Occ=0.000000D+00 E= 4.574621D-01
MO Center= 4.6D-02, 2.5D-01, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.148296 8 C py 336 8.845408 12 C pz
307 -7.003214 11 C pz 305 -6.135860 11 C px
104 -6.082861 4 C pz 306 -5.842726 11 C py
334 5.584381 12 C px 335 5.451725 12 C py
373 5.372910 14 N px 300 -5.337023 11 C s
Vector 126 Occ=0.000000D+00 E= 4.610817D-01
MO Center= 6.8D-02, -4.0D-02, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.776534 6 C py 103 5.681094 4 C py
132 -5.508084 5 C py 45 -4.862759 2 N py
218 4.625066 8 C px 133 4.408015 5 C pz
468 4.332918 19 H s 275 4.008408 10 C s
219 3.805926 8 C py 459 3.824201 18 H s
Vector 127 Occ=0.000000D+00 E= 4.695608D-01
MO Center= 1.9D-01, 6.4D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 7.129096 14 N py 401 -6.073002 15 O s
307 -4.702138 11 C pz 300 4.243479 11 C s
97 -4.038884 4 C s 14 3.963862 1 O s
306 -3.447987 11 C py 46 -3.264136 2 N pz
329 3.163774 12 C s 43 -3.128407 2 N s
Vector 128 Occ=0.000000D+00 E= 4.728415D-01
MO Center= -4.3D-01, -4.1D-01, -7.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -9.517990 8 C pz 374 9.468020 14 N py
219 9.000714 8 C py 430 7.383626 16 O s
159 -6.812128 6 C s 306 -6.517048 11 C py
162 6.316669 6 C pz 401 -5.737833 15 O s
458 4.854970 18 H s 188 4.817631 7 O s
Vector 129 Occ=0.000000D+00 E= 4.783925D-01
MO Center= 3.6D-01, -1.2D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.152479 14 N s 133 -7.457302 5 C pz
46 6.971643 2 N pz 72 6.194261 3 O s
45 -5.392628 2 N py 336 5.393784 12 C pz
160 4.638765 6 C px 449 4.448249 17 H s
131 -4.224083 5 C px 43 -3.966893 2 N s
Vector 130 Occ=0.000000D+00 E= 4.876504D-01
MO Center= -2.6D-02, -3.1D-01, 9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.037813 2 N s 220 -10.031718 8 C pz
307 9.179792 11 C pz 188 7.279763 7 O s
72 -6.741733 3 O s 102 -5.868213 4 C px
336 -5.496316 12 C pz 155 -5.365683 6 C s
372 4.664308 14 N s 131 4.278258 5 C px
Vector 131 Occ=0.000000D+00 E= 4.951539D-01
MO Center= -6.4D-01, -3.0D-01, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.318918 11 C pz 336 -11.967292 12 C pz
220 -10.234462 8 C pz 246 -10.184000 9 O s
102 8.311742 4 C px 162 7.596482 6 C pz
104 7.131670 4 C pz 334 -6.356150 12 C px
219 -5.680161 8 C py 161 5.559779 6 C py
Vector 132 Occ=0.000000D+00 E= 4.960949D-01
MO Center= -5.3D-01, 6.3D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 21.019056 14 N s 401 -10.010780 15 O s
306 -6.851074 11 C py 275 6.298791 10 C s
336 6.040919 12 C pz 374 5.715986 14 N py
459 5.685376 18 H s 14 -5.529349 1 O s
334 5.505291 12 C px 161 5.447791 6 C py
Vector 133 Occ=0.000000D+00 E= 4.998140D-01
MO Center= -4.3D-01, 2.3D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.613940 2 N s 219 8.324283 8 C py
72 -7.740077 3 O s 133 6.375166 5 C pz
218 6.147352 8 C px 374 5.711059 14 N py
335 5.516645 12 C py 14 -5.360880 1 O s
103 -5.018242 4 C py 104 -5.038500 4 C pz
Vector 134 Occ=0.000000D+00 E= 5.047407D-01
MO Center= -1.8D-01, 5.0D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 19.074343 14 N s 219 -8.374592 8 C py
307 7.950806 11 C pz 430 -7.853072 16 O s
401 -7.341860 15 O s 335 -5.570064 12 C py
220 -5.418052 8 C pz 43 5.363123 2 N s
213 4.747307 8 C s 188 4.720458 7 O s
center of mass
--------------
x = 0.04424207 y = 0.10938113 z = 0.00937923
moments of inertia (a.u.)
------------------
4759.691630387824 -990.145835422428 -1300.040623410036
-990.145835422428 4168.832275558842 -230.012956814818
-1300.040623410036 -230.012956814818 3026.755179744536
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.814983 -0.407491 -0.407491 0.000000
1 0 1 0 -1.760248 -0.880124 -0.880124 -0.000000
1 0 0 1 -0.637616 -0.318808 -0.318808 -0.000000
2 2 0 0 -74.368236 -355.504153 -355.504153 636.640070
2 1 1 0 -5.977686 -267.505666 -267.505666 529.033645
2 1 0 1 -9.634534 -336.057921 -336.057921 662.481309
2 0 2 0 -77.413055 -531.588253 -531.588253 985.763452
2 0 1 1 3.142981 -64.666950 -64.666950 132.476881
2 0 0 2 -95.294042 -800.509953 -800.509953 1505.725864
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 3.732897 1.255150 6.420906 -0.000848 -0.011003 0.009475
2 N 3.321598 2.315891 4.371385 0.002632 -0.001391 0.007959
3 O 4.107837 4.436126 3.789614 -0.002072 0.005278 -0.010262
4 C 1.806945 0.973789 2.480506 0.015908 -0.012780 0.042365
5 C 0.917942 -1.335967 3.035140 -0.002167 0.024552 -0.007249
6 C -0.682070 -2.826904 1.229658 -0.017108 -0.016025 0.010738
7 O -2.959435 -3.366591 2.548857 0.036445 0.014885 -0.004942
8 C -1.261082 -1.537790 -1.291387 -0.000208 0.025708 -0.013613
9 O -2.951177 -2.720739 -2.911071 -0.001617 0.004445 -0.001718
10 C -2.884753 -5.416150 -2.983089 0.001632 0.000097 0.002597
11 C -0.299759 0.774649 -1.792410 -0.020313 -0.017162 -0.030773
12 C 1.238799 2.090919 0.055477 -0.006814 -0.019624 0.000451
13 H 1.867359 4.005608 -0.344559 0.002765 0.008534 0.000017
14 N -0.856378 2.008546 -4.199997 -0.011145 -0.004571 0.000989
15 O -1.039436 4.339920 -4.159897 0.003320 0.009524 0.007685
16 O -0.977226 0.694865 -6.135057 0.001390 -0.013070 -0.009407
17 H 1.305393 -2.248270 4.837372 0.000544 -0.003140 0.006604
18 H 0.294352 -4.618459 0.876620 0.009894 0.008531 -0.001873
19 H -4.340050 -2.481008 1.716603 -0.008778 0.002193 -0.005776
20 H -3.853616 -6.033353 -4.701776 -0.001367 -0.005740 -0.000829
21 H -3.906585 -6.200953 -1.366655 -0.004538 0.001458 -0.001281
22 H -0.947198 -6.139745 -3.047510 0.002443 -0.000697 -0.001157
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.80 |
----------------------------------------
| WALL | 0.01 | 19.60 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -831.86900033 0.0D+00 0.03215 0.00828 0.00000 0.00000 185.0
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 1.24045 0.01311
2 Stretch 2 3 1.23561 0.00665
3 Stretch 2 4 1.46562 0.00129
4 Stretch 4 5 1.34216 -0.03031
5 Stretch 4 12 1.44452 0.02852
6 Stretch 5 6 1.50073 0.00521
7 Stretch 5 17 1.08842 0.00728
8 Stretch 6 7 1.42170 -0.03215
9 Stretch 6 8 1.52938 0.01542
10 Stretch 6 18 1.09576 -0.00240
11 Stretch 7 19 0.97331 0.01026
12 Stretch 8 9 1.38794 0.00389
13 Stretch 8 11 1.35148 -0.03047
14 Stretch 9 10 1.42729 0.00486
15 Stretch 10 20 1.09394 0.00304
16 Stretch 10 21 1.09386 0.00069
17 Stretch 10 22 1.09501 0.00257
18 Stretch 11 12 1.45060 0.02808
19 Stretch 11 14 1.46160 -0.00169
20 Stretch 12 13 1.08722 0.00880
21 Stretch 14 15 1.23769 0.00936
22 Stretch 14 16 1.23932 0.01503
23 Bend 1 2 3 124.72666 0.00658
24 Bend 1 2 4 118.26807 -0.00122
25 Bend 2 4 5 118.92626 0.00102
26 Bend 2 4 12 121.46786 0.01156
27 Bend 3 2 4 117.00452 -0.00536
28 Bend 4 5 6 122.49984 0.00332
29 Bend 4 5 17 121.97271 -0.00149
30 Bend 4 12 11 121.27623 0.00648
31 Bend 4 12 13 119.38548 -0.00413
32 Bend 5 4 12 119.60385 -0.01258
33 Bend 5 6 7 105.73837 -0.00962
34 Bend 5 6 8 115.71366 0.01575
35 Bend 5 6 18 107.29918 -0.00558
36 Bend 6 5 17 115.52668 -0.00182
37 Bend 6 7 19 108.50442 0.00093
38 Bend 6 8 9 117.81373 0.00130
39 Bend 6 8 11 119.97238 -0.00218
40 Bend 7 6 8 110.37104 -0.00374
41 Bend 7 6 18 108.03701 0.00651
42 Bend 8 6 18 109.36994 -0.00363
43 Bend 8 9 10 116.82998 -0.00113
44 Bend 8 11 12 120.91661 -0.01082
45 Bend 8 11 14 119.97626 -0.00009
46 Bend 9 8 11 121.99064 0.00091
47 Bend 9 10 20 108.00033 0.00384
48 Bend 9 10 21 110.26480 -0.00220
49 Bend 9 10 22 111.92218 0.00013
50 Bend 11 12 13 119.20553 -0.00240
51 Bend 11 14 15 116.49550 -0.00436
52 Bend 11 14 16 118.68767 -0.00154
53 Bend 12 11 14 119.09102 0.01090
54 Bend 15 14 16 124.69822 0.00573
55 Bend 20 10 21 107.76401 -0.00222
56 Bend 20 10 22 107.97214 -0.00113
57 Bend 21 10 22 110.75957 0.00158
58 Torsion 1 2 4 5 0.23403 0.00021
59 Torsion 1 2 4 12 179.71324 0.00004
60 Torsion 2 4 5 6 178.99479 0.00090
61 Torsion 2 4 5 17 -0.67194 0.00004
62 Torsion 2 4 12 11 -178.85857 0.00080
63 Torsion 2 4 12 13 -3.08095 -0.00005
64 Torsion 3 2 4 5 179.93261 0.00009
65 Torsion 3 2 4 12 -0.58818 -0.00007
66 Torsion 4 5 6 7 -122.96325 -0.00028
67 Torsion 4 5 6 8 -0.47578 -0.00221
68 Torsion 4 5 6 18 121.90494 -0.00059
69 Torsion 4 12 11 8 0.36304 -0.00049
70 Torsion 4 12 11 14 178.90308 -0.00107
71 Torsion 5 4 12 11 0.61717 0.00071
72 Torsion 5 4 12 13 176.39480 -0.00015
73 Torsion 5 6 7 19 114.07556 0.00720
74 Torsion 5 6 8 9 -173.25426 0.00212
75 Torsion 5 6 8 11 1.42554 0.00261
76 Torsion 6 5 4 12 -0.49432 0.00094
77 Torsion 6 8 9 10 -36.06581 0.00303
78 Torsion 6 8 11 12 -1.37320 -0.00079
79 Torsion 6 8 11 14 -179.90040 -0.00037
80 Torsion 7 6 5 17 56.72345 0.00053
81 Torsion 7 6 8 9 -53.25714 -0.00229
82 Torsion 7 6 8 11 121.42267 -0.00181
83 Torsion 8 6 5 17 179.21093 -0.00140
84 Torsion 8 6 7 19 -11.76194 -0.00352
85 Torsion 8 9 10 20 -162.77255 -0.00009
86 Torsion 8 9 10 21 79.71556 0.00156
87 Torsion 8 9 10 22 -44.05531 0.00104
88 Torsion 8 11 12 13 -175.42204 0.00044
89 Torsion 8 11 14 15 146.54487 0.00125
90 Torsion 8 11 14 16 -37.22715 -0.00109
91 Torsion 9 8 6 18 65.47067 0.00119
92 Torsion 9 8 11 12 173.07799 -0.00028
93 Torsion 9 8 11 14 -5.44921 0.00015
94 Torsion 10 9 8 11 149.36846 0.00271
95 Torsion 11 8 6 18 -119.84952 0.00168
96 Torsion 12 4 5 17 179.83895 0.00008
97 Torsion 12 11 14 15 -32.00919 0.00198
98 Torsion 12 11 14 16 144.21879 -0.00036
99 Torsion 13 12 11 14 3.11800 -0.00014
100 Torsion 17 5 6 18 -58.40835 0.00022
101 Torsion 18 6 7 19 -131.29944 -0.00090
Restricting large step in mode 28 eval= 6.0D-02 step= 3.1D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 : 5.60760E-07
Largest S eigenvalue : 8.03220E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.61D-07 9.07D-07 1.51D-06 4.46D-06 6.25D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 159.3
Time prior to 1st pass: 159.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8722881828 -1.86D+03 1.31D-03 9.40D-02 168.8
d= 0,ls=0.0,diis 2 -831.8852774437 -1.30D-02 2.50D-04 3.87D-03 178.4
d= 0,ls=0.0,diis 3 -831.8848895646 3.88D-04 1.51D-04 8.03D-03 188.0
d= 0,ls=0.0,diis 4 -831.8856546700 -7.65D-04 6.44D-05 8.46D-04 197.6
d= 0,ls=0.0,diis 5 -831.8857342795 -7.96D-05 2.48D-05 2.13D-04 207.2
d= 0,ls=0.0,diis 6 -831.8857575770 -2.33D-05 7.99D-06 2.52D-05 216.8
d= 0,ls=0.0,diis 7 -831.8857594437 -1.87D-06 4.85D-06 5.79D-06 226.3
d= 0,ls=0.0,diis 8 -831.8857600133 -5.70D-07 1.77D-06 9.45D-07 235.8
Total DFT energy = -831.885760013323
One electron energy = -3187.063031548499
Coulomb energy = 1437.098061913880
Exchange-Corr. energy = -106.129591193483
Nuclear repulsion energy = 1024.208800814778
Numeric. integr. density = 111.999921095298
Total iterative time = 76.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.003121D+01
MO Center= 6.7D-01, 1.1D+00, 2.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.565197 12 C s 321 0.452530 12 C s
Vector 16 Occ=2.000000D+00 E=-1.110210D+00
MO Center= -4.3D-01, 1.2D+00, -2.4D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389228 14 N s 422 0.271160 16 O s
393 0.264231 15 O s 368 0.164797 14 N s
426 0.155167 16 O s 397 0.151215 15 O s
Vector 17 Occ=2.000000D+00 E=-1.103159D+00
MO Center= 1.9D+00, 1.4D+00, 2.4D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.389542 2 N s 6 0.269721 1 O s
64 0.264981 3 O s 10 0.157887 1 O s
68 0.154047 3 O s 39 0.150198 2 N s
Vector 18 Occ=2.000000D+00 E=-9.492105D-01
MO Center= -1.4D+00, -1.5D+00, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.486502 9 O s 242 0.317041 9 O s
234 -0.163579 9 O s
Vector 19 Occ=2.000000D+00 E=-9.297299D-01
MO Center= -4.7D-01, 1.2D+00, -2.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 0.354165 15 O s 422 -0.354149 16 O s
397 0.246108 15 O s 426 -0.245015 16 O s
366 0.181067 14 N py
Vector 20 Occ=2.000000D+00 E=-9.235496D-01
MO Center= 2.0D+00, 1.5D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.358620 3 O s 6 0.354358 1 O s
68 -0.266453 3 O s 10 0.263562 1 O s
37 -0.158136 2 N py
Vector 21 Occ=2.000000D+00 E=-8.897148D-01
MO Center= -1.6D+00, -1.7D+00, 1.1D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.498913 7 O s 184 0.359071 7 O s
176 -0.170220 7 O s 151 0.159221 6 C s
Vector 22 Occ=2.000000D+00 E=-7.429653D-01
MO Center= 2.4D-01, 3.2D-01, 3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.265846 11 C s 93 0.233085 4 C s
325 0.204364 12 C s
Vector 23 Occ=2.000000D+00 E=-6.925843D-01
MO Center= 4.7D-01, 5.4D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.260670 4 C s 296 -0.226479 11 C s
Vector 24 Occ=2.000000D+00 E=-6.381485D-01
MO Center= -3.5D-01, -7.0D-01, -5.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.275525 6 C s 209 0.201127 8 C s
267 -0.151373 10 C s
Vector 25 Occ=2.000000D+00 E=-6.085811D-01
MO Center= -7.7D-01, -1.7D+00, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.335804 10 C s
Vector 26 Occ=2.000000D+00 E=-5.686473D-01
MO Center= 3.3D-01, 6.5D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.292930 12 C s 364 -0.220847 14 N s
Vector 27 Occ=2.000000D+00 E=-5.364663D-01
MO Center= 4.0D-02, -6.3D-01, 3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.238049 5 C s 209 -0.222844 8 C s
35 -0.193022 2 N s 267 -0.178482 10 C s
238 0.160960 9 O s
Vector 28 Occ=2.000000D+00 E=-4.971951D-01
MO Center= -2.3D-01, -5.6D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.235257 6 C s 325 0.173327 12 C s
Vector 29 Occ=2.000000D+00 E=-4.567337D-01
MO Center= 8.0D-02, 6.1D-01, -7.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.206550 16 O s 364 0.205273 14 N s
422 -0.192396 16 O s 397 -0.182094 15 O s
393 -0.172554 15 O s 10 0.153290 1 O s
Vector 30 Occ=2.000000D+00 E=-4.400422D-01
MO Center= 7.7D-01, 9.4D-01, 5.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.185086 1 O s 68 0.175954 3 O s
6 0.169082 1 O s 64 0.159668 3 O s
35 -0.155188 2 N s
Vector 31 Occ=2.000000D+00 E=-4.195851D-01
MO Center= -4.7D-01, 2.6D-01, -1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.254434 14 N px 361 0.167542 14 N px
369 0.159181 14 N px
Vector 32 Occ=2.000000D+00 E=-4.073984D-01
MO Center= 6.6D-01, 3.0D-01, 6.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.147312 2 N py 38 0.145507 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.063909D-01
MO Center= 8.7D-01, 5.7D-01, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.256649 2 N px 32 0.168162 2 N px
Vector 34 Occ=2.000000D+00 E=-3.993013D-01
MO Center= -3.6D-01, 4.9D-01, -1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.206746 16 O s 422 0.172902 16 O s
Vector 35 Occ=2.000000D+00 E=-3.919134D-01
MO Center= -3.6D-01, 2.8D-01, -5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.184624 15 O s 366 0.178678 14 N py
395 -0.159824 15 O py 393 -0.152560 15 O s
Vector 36 Occ=2.000000D+00 E=-3.881689D-01
MO Center= 1.4D+00, 1.3D+00, 1.4D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.222933 1 O s 68 -0.211413 3 O s
9 0.184014 1 O pz 6 0.179592 1 O s
64 -0.170709 3 O s 66 -0.170318 3 O py
37 0.163302 2 N py 38 -0.157322 2 N pz
Vector 37 Occ=2.000000D+00 E=-3.660598D-01
MO Center= -7.3D-02, -3.3D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.193605 4 C s
Vector 38 Occ=2.000000D+00 E=-3.620017D-01
MO Center= -1.2D+00, -2.0D+00, -8.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.187855 10 C px
Vector 39 Occ=2.000000D+00 E=-3.495174D-01
MO Center= -7.3D-01, -1.2D+00, -5.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.176616 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.290100D-01
MO Center= -6.2D-01, -1.6D+00, 3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.174945 6 C px 457 0.157571 18 H s
181 -0.155312 7 O px
Vector 41 Occ=2.000000D+00 E=-3.120892D-01
MO Center= -4.7D-01, -1.0D+00, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.157476 10 C pz
Vector 42 Occ=2.000000D+00 E=-2.906964D-01
MO Center= 7.3D-04, -3.4D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.150648 8 C s
Vector 43 Occ=2.000000D+00 E=-2.654434D-01
MO Center= 1.2D-01, -4.0D-01, 1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.170711 5 C pz 447 0.153164 17 H s
Vector 44 Occ=2.000000D+00 E=-2.576988D-01
MO Center= -1.1D+00, -1.5D+00, -5.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.169921 9 O px 183 0.164164 7 O pz
Vector 45 Occ=2.000000D+00 E=-2.313646D-01
MO Center= -9.9D-01, -1.1D+00, -6.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.208995 6 C s 183 0.172416 7 O pz
182 -0.159134 7 O py 187 0.154734 7 O pz
Vector 46 Occ=2.000000D+00 E=-2.153210D-01
MO Center= -4.8D-01, -4.4D-01, -8.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.146215 16 O py 428 0.137006 16 O py
Vector 47 Occ=2.000000D+00 E=-2.039702D-01
MO Center= -1.7D-01, 2.1D-01, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.145930 15 O pz 239 -0.142727 9 O px
243 -0.138342 9 O px 326 0.138200 12 C px
400 -0.135939 15 O pz 94 0.134511 4 C px
Vector 48 Occ=2.000000D+00 E=-1.940571D-01
MO Center= 4.2D-01, 1.3D+00, -5.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.242296 16 O px 394 0.224316 15 O px
427 -0.220412 16 O px 398 0.205354 15 O px
307 0.203075 11 C pz 372 0.185353 14 N s
419 -0.166454 16 O px 390 0.154038 15 O px
Vector 49 Occ=2.000000D+00 E=-1.905311D-01
MO Center= 7.1D-01, 1.3D+00, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.192837 15 O px 423 -0.192038 16 O px
398 0.176562 15 O px 427 -0.174828 16 O px
307 0.172420 11 C pz 67 -0.159360 3 O pz
71 -0.151737 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.894859D-01
MO Center= 2.1D+00, 1.6D+00, 2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.268336 1 O px 65 -0.247946 3 O px
11 0.244494 1 O px 69 -0.226284 3 O px
3 0.184501 1 O px 61 -0.169930 3 O px
Vector 51 Occ=2.000000D+00 E=-1.810962D-01
MO Center= -3.9D-01, 7.2D-01, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.284292 15 O pz 400 0.264044 15 O pz
392 0.198445 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.677761D-01
MO Center= 1.4D-01, -1.7D-01, 1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.204083 1 O py 182 -0.194238 7 O py
12 0.186797 1 O py 186 -0.179801 7 O py
67 -0.159024 3 O pz
Vector 53 Occ=2.000000D+00 E=-1.665102D-01
MO Center= -7.3D-03, 6.0D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.274369 16 O py 428 0.250091 16 O py
420 0.191150 16 O py 396 0.171261 15 O pz
400 0.160736 15 O pz
Vector 54 Occ=2.000000D+00 E=-1.588324D-01
MO Center= 1.4D-01, -1.9D-01, 1.5D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.219839 7 O py 67 0.218142 3 O pz
186 -0.206283 7 O py 71 0.203997 3 O pz
187 -0.166628 7 O pz 183 -0.164932 7 O pz
63 0.151898 3 O pz 178 -0.152475 7 O py
Vector 55 Occ=2.000000D+00 E=-1.284275D-01
MO Center= -5.3D-02, -8.0D-02, -7.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.169859 11 C px 301 0.152978 11 C px
Vector 56 Occ=2.000000D+00 E=-3.011805D-02
MO Center= 5.9D-02, -3.1D-01, 3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.201261 5 C px 330 -0.200285 12 C px
326 -0.190296 12 C px 123 0.168319 5 C px
214 0.167624 8 C px 210 0.163506 8 C px
458 -0.159556 18 H s
Vector 57 Occ=0.000000D+00 E= 3.842959D-02
MO Center= 6.3D-01, 7.1D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.271369 10 C s 369 0.228018 14 N px
40 -0.217128 2 N px 459 0.210725 18 H s
499 -0.200788 22 H s 365 0.194108 14 N px
36 -0.188834 2 N px 161 0.173135 6 C py
214 -0.170546 8 C px 398 -0.154574 15 O px
Vector 58 Occ=0.000000D+00 E= 4.130362D-02
MO Center= 5.1D-01, 1.2D+00, -4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.309546 14 N px 365 0.264599 14 N px
40 0.213219 2 N px 427 -0.207816 16 O px
398 -0.199551 15 O px 423 -0.185239 16 O px
36 0.184059 2 N px 394 -0.177410 15 O px
361 0.176442 14 N px 335 0.167179 12 C py
Vector 59 Occ=0.000000D+00 E= 7.836891D-02
MO Center= -1.8D+00, -4.1D+00, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.154824 10 C s 479 -2.332508 20 H s
489 -1.487559 21 H s 499 -1.446195 22 H s
220 1.303172 8 C pz 246 -0.994553 9 O s
307 -0.949424 11 C pz 271 0.924154 10 C s
372 -0.872572 14 N s 162 -0.850807 6 C pz
Vector 60 Occ=0.000000D+00 E= 1.033381D-01
MO Center= -2.1D+00, -2.2D+00, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.970146 10 C s 469 2.292474 19 H s
219 2.251994 8 C py 459 -2.050679 18 H s
499 -2.037252 22 H s 160 1.923703 6 C px
479 1.392304 20 H s 218 1.256022 8 C px
276 1.015340 10 C px 161 -1.008268 6 C py
Vector 61 Occ=0.000000D+00 E= 1.050884D-01
MO Center= -6.8D-01, -2.7D+00, 4.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 3.263589 20 H s 449 -2.862383 17 H s
459 -2.664619 18 H s 133 1.848819 5 C pz
275 -1.495588 10 C s 130 1.366369 5 C s
278 1.308202 10 C pz 161 -1.158918 6 C py
159 1.127589 6 C s 155 1.078557 6 C s
Vector 62 Occ=0.000000D+00 E= 1.175836D-01
MO Center= -6.0D-01, -1.1D+00, -9.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.494657 13 H s 489 -3.441987 21 H s
335 -3.102134 12 C py 372 -2.813802 14 N s
307 -2.521577 11 C pz 43 -2.186544 2 N s
306 2.004983 11 C py 479 1.936718 20 H s
275 1.785338 10 C s 278 1.471242 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.252933D-01
MO Center= 1.7D-02, -2.5D+00, 5.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.226234 17 H s 133 -4.208442 5 C pz
499 -3.797100 22 H s 479 3.678167 20 H s
130 -1.843805 5 C s 104 1.750269 4 C pz
278 1.751596 10 C pz 276 1.729718 10 C px
336 -1.731021 12 C pz 220 -1.604752 8 C pz
Vector 64 Occ=0.000000D+00 E= 1.288922D-01
MO Center= 3.4D-01, 7.2D-01, -4.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 6.764034 13 H s 335 -5.832518 12 C py
219 -4.281177 8 C py 275 -3.787865 10 C s
489 3.124992 21 H s 449 -2.954528 17 H s
133 2.206906 5 C pz 132 -1.960682 5 C py
278 -1.913269 10 C pz 334 -1.905644 12 C px
Vector 65 Occ=0.000000D+00 E= 1.417270D-01
MO Center= -4.4D-01, -2.4D+00, 4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.594091 18 H s 161 4.075840 6 C py
449 -3.766709 17 H s 499 -3.616764 22 H s
275 3.337052 10 C s 133 2.565809 5 C pz
132 -2.028556 5 C py 307 -1.809405 11 C pz
336 1.790279 12 C pz 479 1.687286 20 H s
Vector 66 Occ=0.000000D+00 E= 1.450738D-01
MO Center= 1.8D-02, -4.4D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.288501 18 H s 161 1.868116 6 C py
499 -1.300898 22 H s 102 1.293705 4 C px
219 -1.165437 8 C py 43 -1.123832 2 N s
306 0.990090 11 C py 220 -0.964449 8 C pz
246 -0.955113 9 O s 489 0.957350 21 H s
Vector 67 Occ=0.000000D+00 E= 1.600704D-01
MO Center= -3.7D-01, -1.6D+00, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.108945 11 C pz 459 5.411187 18 H s
449 -4.824739 17 H s 489 -4.583641 21 H s
372 4.289476 14 N s 220 -3.534523 8 C pz
479 3.338429 20 H s 43 -3.176029 2 N s
161 2.897619 6 C py 499 -2.907771 22 H s
Vector 68 Occ=0.000000D+00 E= 1.616427D-01
MO Center= 4.7D-01, -2.3D-01, 8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.661599 2 N s 104 -4.453828 4 C pz
102 -3.644521 4 C px 103 -3.205621 4 C py
352 2.780996 13 H s 372 2.714192 14 N s
489 -2.676511 21 H s 159 -1.839255 6 C s
217 -1.699845 8 C s 220 -1.622630 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.723877D-01
MO Center= -6.5D-01, 2.2D-01, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.506178 14 N s 307 4.451243 11 C pz
306 -2.803308 11 C py 352 2.774896 13 H s
277 2.432624 10 C py 275 2.385499 10 C s
43 2.112507 2 N s 72 -2.112309 3 O s
333 -1.894237 12 C s 220 1.764445 8 C pz
Vector 70 Occ=0.000000D+00 E= 1.796908D-01
MO Center= -8.8D-01, -1.5D+00, -6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.659160 2 N s 499 4.596799 22 H s
276 -3.095942 10 C px 307 3.018944 11 C pz
372 2.927861 14 N s 218 -2.659668 8 C px
102 -2.509813 4 C px 489 -2.490615 21 H s
220 -2.440060 8 C pz 352 2.290979 13 H s
Vector 71 Occ=0.000000D+00 E= 1.850262D-01
MO Center= -2.2D-01, -6.7D-02, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.655763 6 C py 459 3.160590 18 H s
275 -2.974884 10 C s 218 1.884979 8 C px
246 1.653683 9 O s 160 -1.628265 6 C px
219 -1.561665 8 C py 159 -1.475582 6 C s
14 1.452100 1 O s 306 1.399504 11 C py
Vector 72 Occ=0.000000D+00 E= 1.939048D-01
MO Center= -1.6D+00, -2.1D+00, -7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.021097 8 C py 372 5.221827 14 N s
160 4.457533 6 C px 479 4.347921 20 H s
159 -3.669130 6 C s 246 3.319133 9 O s
278 3.180692 10 C pz 188 3.132270 7 O s
217 -3.132167 8 C s 275 -3.010114 10 C s
Vector 73 Occ=0.000000D+00 E= 1.971892D-01
MO Center= -5.4D-01, -1.2D+00, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.736829 10 C s 219 6.256294 8 C py
220 4.616731 8 C pz 218 3.836868 8 C px
43 3.764082 2 N s 352 -3.276645 13 H s
335 2.951291 12 C py 489 -2.851338 21 H s
334 2.607621 12 C px 161 -2.520508 6 C py
Vector 74 Occ=0.000000D+00 E= 2.009597D-01
MO Center= 2.5D-01, -4.3D-01, 7.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.924273 10 C s 43 -4.129799 2 N s
372 -3.422963 14 N s 218 2.825363 8 C px
219 2.580775 8 C py 220 2.549677 8 C pz
14 2.389919 1 O s 430 2.064869 16 O s
160 1.874272 6 C px 499 -1.861678 22 H s
Vector 75 Occ=0.000000D+00 E= 2.101889D-01
MO Center= -5.5D-02, 1.6D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.565807 2 N s 275 -3.182632 10 C s
102 -2.988350 4 C px 161 -2.913875 6 C py
459 -2.543527 18 H s 72 -2.428190 3 O s
334 2.311872 12 C px 401 2.090199 15 O s
218 -2.070993 8 C px 220 -2.065716 8 C pz
Vector 76 Occ=0.000000D+00 E= 2.126518D-01
MO Center= -1.4D-01, -1.4D+00, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 4.716417 10 C pz 479 3.948670 20 H s
489 -3.952423 21 H s 219 3.213015 8 C py
499 3.110237 22 H s 372 -2.979359 14 N s
459 -2.226045 18 H s 162 2.054984 6 C pz
131 -1.964675 5 C px 352 -1.961443 13 H s
Vector 77 Occ=0.000000D+00 E= 2.233448D-01
MO Center= -1.7D-01, -2.1D+00, -5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.588775 18 H s 479 -5.486345 20 H s
278 -3.612887 10 C pz 276 -3.413225 10 C px
160 -3.074848 6 C px 219 -2.958633 8 C py
161 2.587041 6 C py 306 2.110428 11 C py
335 -1.795860 12 C py 126 1.771946 5 C s
Vector 78 Occ=0.000000D+00 E= 2.243976D-01
MO Center= 2.0D-01, -1.4D+00, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.662391 10 C s 449 6.471945 17 H s
133 -5.663110 5 C pz 499 -3.880169 22 H s
217 -3.827610 8 C s 130 -3.325808 5 C s
278 3.058575 10 C pz 159 -3.020420 6 C s
219 3.005285 8 C py 372 -2.960571 14 N s
Vector 79 Occ=0.000000D+00 E= 2.293064D-01
MO Center= -3.4D-01, 1.1D-01, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.709723 10 C s 219 7.091240 8 C py
401 5.604824 15 O s 372 -5.129595 14 N s
217 -4.058367 8 C s 307 -3.527406 11 C pz
374 -3.355127 14 N py 43 -2.994837 2 N s
160 2.937867 6 C px 335 2.941704 12 C py
Vector 80 Occ=0.000000D+00 E= 2.327465D-01
MO Center= 1.4D-01, 3.4D-01, 4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.852966 2 N s 104 -6.843930 4 C pz
307 -6.281909 11 C pz 372 -5.745756 14 N s
336 5.122004 12 C pz 72 -3.986315 3 O s
305 -3.567200 11 C px 133 3.475533 5 C pz
162 -3.337729 6 C pz 102 -2.721796 4 C px
Vector 81 Occ=0.000000D+00 E= 2.338765D-01
MO Center= 7.4D-01, -4.4D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.987585 2 N s 459 5.930664 18 H s
275 -5.152478 10 C s 14 -4.772191 1 O s
102 -4.516909 4 C px 162 -4.027203 6 C pz
161 3.543951 6 C py 104 -3.009571 4 C pz
133 2.906070 5 C pz 219 -2.777640 8 C py
Vector 82 Occ=0.000000D+00 E= 2.373176D-01
MO Center= 2.8D-01, 4.9D-01, -4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.264729 12 C py 352 -7.076635 13 H s
43 4.888747 2 N s 132 3.948036 5 C py
104 -3.912457 4 C pz 103 -3.882279 4 C py
372 -3.726921 14 N s 275 -3.684991 10 C s
14 -3.118251 1 O s 479 -3.113488 20 H s
Vector 83 Occ=0.000000D+00 E= 2.429690D-01
MO Center= -3.9D-01, -4.7D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.297027 14 N s 307 8.312425 11 C pz
430 -5.090738 16 O s 220 -5.052529 8 C pz
459 4.999322 18 H s 161 4.431400 6 C py
336 -4.223431 12 C pz 14 3.768898 1 O s
219 -3.680790 8 C py 102 3.335788 4 C px
Vector 84 Occ=0.000000D+00 E= 2.456016D-01
MO Center= 2.1D-02, -9.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.305093 5 C pz 449 -5.649692 17 H s
275 -5.199566 10 C s 335 -5.057676 12 C py
430 -4.234592 16 O s 352 3.920879 13 H s
161 -3.867728 6 C py 479 -3.755913 20 H s
43 -3.655323 2 N s 374 -3.661891 14 N py
Vector 85 Occ=0.000000D+00 E= 2.530790D-01
MO Center= 3.7D-01, 2.3D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.294446 14 N s 352 -7.141486 13 H s
335 6.983543 12 C py 307 6.483129 11 C pz
218 5.236292 8 C px 336 -4.749709 12 C pz
430 -4.505689 16 O s 275 4.193486 10 C s
334 3.752266 12 C px 131 3.723022 5 C px
Vector 86 Occ=0.000000D+00 E= 2.622879D-01
MO Center= -7.3D-01, -1.1D+00, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -9.748057 14 N s 43 9.132343 2 N s
307 -8.172211 11 C pz 218 7.846043 8 C px
275 7.481232 10 C s 459 6.111433 18 H s
133 5.922607 5 C pz 104 -5.633070 4 C pz
220 5.440381 8 C pz 306 5.094731 11 C py
Vector 87 Occ=0.000000D+00 E= 2.648483D-01
MO Center= -2.3D-01, -1.1D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.195885 10 C s 449 -6.130566 17 H s
459 5.862729 18 H s 374 5.688429 14 N py
401 -5.371560 15 O s 219 5.128001 8 C py
499 -5.150222 22 H s 133 5.021145 5 C pz
430 4.941960 16 O s 305 4.611250 11 C px
Vector 88 Occ=0.000000D+00 E= 2.679137D-01
MO Center= 4.2D-02, -5.5D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.195304 4 C py 306 4.698509 11 C py
374 -4.423837 14 N py 335 -4.394478 12 C py
72 4.305578 3 O s 307 4.297261 11 C pz
305 -4.263956 11 C px 161 4.214955 6 C py
401 4.147698 15 O s 218 4.120634 8 C px
Vector 89 Occ=0.000000D+00 E= 2.702877D-01
MO Center= 4.8D-01, 6.4D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.653052 1 O s 43 -5.212889 2 N s
430 5.197063 16 O s 372 -5.147378 14 N s
104 5.088200 4 C pz 46 -4.540484 2 N pz
72 -3.980844 3 O s 374 3.813697 14 N py
45 3.769276 2 N py 133 -3.626742 5 C pz
Vector 90 Occ=0.000000D+00 E= 2.734356D-01
MO Center= 1.1D-01, -2.0D-01, 8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 8.042671 4 C px 43 -7.009577 2 N s
220 6.563408 8 C pz 305 6.331466 11 C px
275 5.457121 10 C s 334 -4.671365 12 C px
131 -3.981045 5 C px 103 3.920870 4 C py
161 3.309265 6 C py 160 3.096102 6 C px
Vector 91 Occ=0.000000D+00 E= 2.816443D-01
MO Center= 3.7D-01, 7.8D-02, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.354705 2 N s 104 -10.208110 4 C pz
336 7.202939 12 C pz 133 7.101197 5 C pz
14 -6.283593 1 O s 162 -5.598399 6 C pz
372 5.602253 14 N s 102 -5.376634 4 C px
220 5.141175 8 C pz 334 4.633505 12 C px
Vector 92 Occ=0.000000D+00 E= 2.837412D-01
MO Center= 5.6D-01, 4.4D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.087058 2 N s 72 -9.025857 3 O s
103 -7.771339 4 C py 219 6.590833 8 C py
336 -6.559748 12 C pz 335 6.427965 12 C py
307 6.330575 11 C pz 45 6.205626 2 N py
161 -6.127592 6 C py 306 -5.871198 11 C py
Vector 93 Occ=0.000000D+00 E= 2.928730D-01
MO Center= -4.7D-01, -1.7D+00, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.273972 6 C px 372 4.013318 14 N s
430 -3.546874 16 O s 43 3.512809 2 N s
131 -2.774986 5 C px 374 -2.724063 14 N py
307 2.665994 11 C pz 352 -2.486914 13 H s
246 2.462873 9 O s 14 -2.421640 1 O s
Vector 94 Occ=0.000000D+00 E= 3.010608D-01
MO Center= -3.2D-01, -4.0D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.106266 14 N s 307 12.097111 11 C pz
306 -10.987142 11 C py 401 -7.038256 15 O s
219 6.288070 8 C py 374 6.238925 14 N py
220 -6.022341 8 C pz 130 -5.328953 5 C s
159 -4.866137 6 C s 162 4.725224 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.043597D-01
MO Center= 4.4D-01, -3.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.526606 2 N s 275 4.899788 10 C s
217 -4.296718 8 C s 14 -3.896037 1 O s
104 -3.757486 4 C pz 372 3.770109 14 N s
159 -3.508382 6 C s 304 -3.227867 11 C s
335 -3.201107 12 C py 97 -3.143958 4 C s
Vector 96 Occ=0.000000D+00 E= 3.108261D-01
MO Center= 7.7D-02, 1.7D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.324814 2 N s 219 -11.178318 8 C py
372 9.247965 14 N s 220 -8.047468 8 C pz
104 -6.797066 4 C pz 275 -6.767518 10 C s
307 6.376462 11 C pz 102 -6.101560 4 C px
218 -5.540413 8 C px 335 -4.840179 12 C py
Vector 97 Occ=0.000000D+00 E= 3.148599D-01
MO Center= -2.7D-01, -9.5D-01, -9.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 4.754745 10 C pz 213 3.887988 8 C s
220 -3.525029 8 C pz 218 3.324428 8 C px
307 3.161862 11 C pz 155 -3.043952 6 C s
161 3.024319 6 C py 275 2.827867 10 C s
479 2.710143 20 H s 334 2.656489 12 C px
Vector 98 Occ=0.000000D+00 E= 3.169942D-01
MO Center= 3.9D-01, 2.3D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 17.705430 11 C pz 372 16.512192 14 N s
43 -14.469896 2 N s 104 11.172613 4 C pz
336 -10.460440 12 C pz 102 9.036222 4 C px
430 -7.158461 16 O s 14 6.580608 1 O s
375 -5.009587 14 N pz 306 -4.626902 11 C py
Vector 99 Occ=0.000000D+00 E= 3.221062D-01
MO Center= 1.2D-01, 2.4D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.581155 11 C pz 336 -7.022745 12 C pz
14 6.127312 1 O s 46 -5.850569 2 N pz
161 -5.875155 6 C py 45 5.566201 2 N py
72 -4.782930 3 O s 132 4.759720 5 C py
374 -3.656175 14 N py 372 3.565663 14 N s
Vector 100 Occ=0.000000D+00 E= 3.318825D-01
MO Center= 3.6D-01, 4.4D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -5.728429 14 N s 219 -5.628906 8 C py
43 5.381791 2 N s 220 -5.352061 8 C pz
275 -4.323899 10 C s 160 -4.000794 6 C px
102 -3.466664 4 C px 133 -3.275862 5 C pz
300 2.821356 11 C s 305 -2.721493 11 C px
Vector 101 Occ=0.000000D+00 E= 3.366358D-01
MO Center= -3.2D-01, -2.4D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.511250 14 N s 43 -7.918335 2 N s
219 -7.292127 8 C py 218 -4.908885 8 C px
307 4.878108 11 C pz 275 -4.820952 10 C s
103 4.199060 4 C py 305 4.057168 11 C px
104 3.824000 4 C pz 217 3.408474 8 C s
Vector 102 Occ=0.000000D+00 E= 3.411246D-01
MO Center= 3.0D-01, -9.7D-02, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.960803 10 C s 43 11.335095 2 N s
220 -7.072286 8 C pz 219 -6.531492 8 C py
307 4.833397 11 C pz 218 -4.110814 8 C px
72 -3.633147 3 O s 352 3.647830 13 H s
335 -3.568313 12 C py 97 -3.049386 4 C s
Vector 103 Occ=0.000000D+00 E= 3.489422D-01
MO Center= -3.6D-01, 3.9D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.096775 10 C s 372 9.898481 14 N s
220 8.492223 8 C pz 219 7.409988 8 C py
45 -6.869087 2 N py 132 -6.858176 5 C py
336 6.496448 12 C pz 14 -5.441139 1 O s
161 5.251784 6 C py 72 4.709851 3 O s
Vector 104 Occ=0.000000D+00 E= 3.566870D-01
MO Center= -1.9D-01, 2.5D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.530990 2 N s 219 5.586735 8 C py
220 4.980947 8 C pz 217 -4.379787 8 C s
102 -3.902898 4 C px 275 3.905827 10 C s
161 -3.732713 6 C py 374 -3.292590 14 N py
218 3.271797 8 C px 246 3.080394 9 O s
Vector 105 Occ=0.000000D+00 E= 3.621703D-01
MO Center= -2.5D-02, -1.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.256238 14 N s 43 -5.337245 2 N s
307 5.321177 11 C pz 306 -5.148693 11 C py
305 4.953054 11 C px 218 -4.203591 8 C px
160 3.757423 6 C px 213 -3.466169 8 C s
219 3.150006 8 C py 188 2.791032 7 O s
Vector 106 Occ=0.000000D+00 E= 3.684992D-01
MO Center= -1.0D-01, -1.0D+00, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.476840 10 C s 372 -5.128393 14 N s
278 4.812114 10 C pz 218 4.670271 8 C px
271 4.554492 10 C s 133 -4.157614 5 C pz
155 3.348806 6 C s 498 -3.330470 22 H s
306 3.001351 11 C py 488 -2.997849 21 H s
Vector 107 Occ=0.000000D+00 E= 3.736446D-01
MO Center= 5.3D-02, -1.9D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.110657 11 C pz 220 -10.900345 8 C pz
336 -9.112033 12 C pz 219 -8.873802 8 C py
372 8.837073 14 N s 275 -6.458534 10 C s
162 5.938230 6 C pz 430 -4.614507 16 O s
161 4.064427 6 C py 104 3.848564 4 C pz
Vector 108 Occ=0.000000D+00 E= 3.771135D-01
MO Center= -5.9D-01, -8.3D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.753156 10 C s 307 5.071038 11 C pz
219 4.676976 8 C py 220 -4.104857 8 C pz
271 3.707717 10 C s 162 3.685406 6 C pz
217 -3.618489 8 C s 159 -3.588724 6 C s
336 -3.461493 12 C pz 43 2.982480 2 N s
Vector 109 Occ=0.000000D+00 E= 3.807431D-01
MO Center= 4.5D-01, -1.0D-02, 7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.604948 5 C pz 161 -4.450345 6 C py
213 -4.321291 8 C s 162 -4.266341 6 C pz
155 2.960291 6 C s 220 2.946444 8 C pz
449 -2.956637 17 H s 45 2.832120 2 N py
275 2.737217 10 C s 130 2.464217 5 C s
Vector 110 Occ=0.000000D+00 E= 3.880603D-01
MO Center= 1.5D-01, 5.1D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.663104 5 C pz 336 -5.745461 12 C pz
275 5.437943 10 C s 449 -5.298682 17 H s
307 4.983347 11 C pz 375 -3.860862 14 N pz
220 3.651473 8 C pz 448 -3.335583 17 H s
219 3.138601 8 C py 45 3.016844 2 N py
Vector 111 Occ=0.000000D+00 E= 3.933369D-01
MO Center= 3.7D-01, -4.4D-02, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.628835 4 C pz 160 7.155420 6 C px
336 -7.045717 12 C pz 102 6.747597 4 C px
133 -6.762496 5 C pz 131 -5.502428 5 C px
219 5.129119 8 C py 103 4.956204 4 C py
372 -4.876214 14 N s 271 -4.537086 10 C s
Vector 112 Occ=0.000000D+00 E= 3.995759D-01
MO Center= 2.0D-01, 2.8D-01, -1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.118017 10 C s 335 -5.525637 12 C py
104 5.284170 4 C pz 220 4.977548 8 C pz
374 -4.078361 14 N py 336 -3.747074 12 C pz
334 -3.530320 12 C px 352 3.391640 13 H s
401 3.195952 15 O s 102 3.167704 4 C px
Vector 113 Occ=0.000000D+00 E= 4.041471D-01
MO Center= -3.3D-01, -3.2D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.958861 6 C py 459 5.891570 18 H s
307 5.720837 11 C pz 219 -5.363673 8 C py
305 4.813826 11 C px 43 4.777811 2 N s
159 -4.673122 6 C s 374 -4.694052 14 N py
218 -4.585146 8 C px 334 -4.486500 12 C px
Vector 114 Occ=0.000000D+00 E= 4.052226D-01
MO Center= -6.7D-02, 4.9D-01, -9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.016053 10 C s 372 -7.334372 14 N s
219 7.096094 8 C py 335 6.194964 12 C py
336 -5.608605 12 C pz 352 -4.552211 13 H s
46 -4.423828 2 N pz 104 3.996561 4 C pz
305 3.958608 11 C px 213 -3.735034 8 C s
Vector 115 Occ=0.000000D+00 E= 4.158600D-01
MO Center= 1.2D-01, 2.9D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.281148 2 N pz 335 5.856711 12 C py
14 -5.433212 1 O s 45 -5.008030 2 N py
72 4.826118 3 O s 334 4.542464 12 C px
275 4.433008 10 C s 352 -4.154858 13 H s
305 -3.837524 11 C px 430 -3.612362 16 O s
Vector 116 Occ=0.000000D+00 E= 4.196869D-01
MO Center= -2.3D-01, -7.4D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.853591 10 C s 161 7.871542 6 C py
306 6.056764 11 C py 459 5.649971 18 H s
45 4.904143 2 N py 217 -4.597699 8 C s
374 -4.461953 14 N py 14 4.318675 1 O s
155 -4.050233 6 C s 218 3.790111 8 C px
Vector 117 Occ=0.000000D+00 E= 4.225704D-01
MO Center= 4.1D-01, 3.3D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.781386 5 C py 336 -8.802705 12 C pz
45 8.532045 2 N py 307 8.364666 11 C pz
133 -7.687194 5 C pz 335 7.675320 12 C py
46 -7.064609 2 N pz 14 6.568298 1 O s
103 -6.478359 4 C py 372 6.164163 14 N s
Vector 118 Occ=0.000000D+00 E= 4.270861D-01
MO Center= -1.9D-01, 2.7D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.452785 8 C py 307 -7.223592 11 C pz
335 7.168880 12 C py 220 5.677076 8 C pz
275 5.445873 10 C s 352 -3.997784 13 H s
246 3.526280 9 O s 161 3.078135 6 C py
126 -2.989702 5 C s 217 -3.003134 8 C s
Vector 119 Occ=0.000000D+00 E= 4.305364D-01
MO Center= -5.0D-02, 6.4D-02, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.850472 8 C py 218 4.719444 8 C px
374 4.448693 14 N py 335 4.233021 12 C py
375 4.203135 14 N pz 430 3.986117 16 O s
401 -3.622341 15 O s 43 -3.539445 2 N s
72 3.355035 3 O s 46 3.322150 2 N pz
Vector 120 Occ=0.000000D+00 E= 4.384807D-01
MO Center= -8.1D-01, -5.6D-02, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 8.830004 11 C py 218 8.568995 8 C px
305 -8.383151 11 C px 275 8.271241 10 C s
374 -6.049416 14 N py 372 -5.551828 14 N s
336 5.456632 12 C pz 334 5.021888 12 C px
401 4.847856 15 O s 335 -4.750441 12 C py
Vector 121 Occ=0.000000D+00 E= 4.397784D-01
MO Center= 4.6D-01, 4.0D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.763840 8 C py 336 6.824465 12 C pz
104 -6.265069 4 C pz 133 4.908245 5 C pz
307 -4.828984 11 C pz 103 -4.769227 4 C py
220 4.392134 8 C pz 271 -4.304454 10 C s
44 -4.036583 2 N px 246 4.011698 9 O s
Vector 122 Occ=0.000000D+00 E= 4.475579D-01
MO Center= -8.0D-01, -8.5D-01, -9.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 6.771370 11 C px 336 -6.593303 12 C pz
307 5.450916 11 C pz 373 -4.752489 14 N px
300 4.471459 11 C s 188 4.263211 7 O s
374 4.124021 14 N py 218 -3.914833 8 C px
104 3.617041 4 C pz 161 3.317244 6 C py
Vector 123 Occ=0.000000D+00 E= 4.496151D-01
MO Center= -9.5D-01, -5.6D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.517323 8 C py 246 6.792206 9 O s
275 5.755660 10 C s 375 -5.344653 14 N pz
218 4.240763 8 C px 271 -3.709782 10 C s
162 3.689444 6 C pz 276 3.232605 10 C px
130 -3.048937 5 C s 160 2.875952 6 C px
Vector 124 Occ=0.000000D+00 E= 4.532738D-01
MO Center= 4.1D-02, 5.7D-02, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.672571 12 C pz 307 -6.888139 11 C pz
375 6.520002 14 N pz 104 -5.059143 4 C pz
334 5.023804 12 C px 430 4.888509 16 O s
43 4.557735 2 N s 305 -4.482870 11 C px
335 4.376894 12 C py 374 4.341528 14 N py
Vector 125 Occ=0.000000D+00 E= 4.623802D-01
MO Center= 1.3D-01, 5.9D-02, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -5.214600 5 C pz 102 5.038512 4 C px
468 -4.578816 19 H s 132 4.545029 5 C py
43 4.508097 2 N s 103 -4.434728 4 C py
336 -4.400957 12 C pz 45 4.314984 2 N py
335 4.244144 12 C py 161 -4.182724 6 C py
Vector 126 Occ=0.000000D+00 E= 4.684008D-01
MO Center= 3.9D-01, 9.4D-02, 9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.552263 8 C py 275 9.420685 10 C s
372 -7.473403 14 N s 218 6.463280 8 C px
43 5.101634 2 N s 335 5.037631 12 C py
45 -5.007669 2 N py 306 -4.928795 11 C py
188 4.476031 7 O s 104 4.262785 4 C pz
Vector 127 Occ=0.000000D+00 E= 4.737144D-01
MO Center= -2.3D-01, 1.3D-02, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 11.592753 14 N py 401 -10.152152 15 O s
336 8.422507 12 C pz 219 6.984701 8 C py
43 -6.521800 2 N s 162 6.293402 6 C pz
306 -6.263671 11 C py 372 5.614311 14 N s
220 -5.485461 8 C pz 159 -5.349677 6 C s
Vector 128 Occ=0.000000D+00 E= 4.771850D-01
MO Center= -1.2D-02, 2.6D-01, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.056290 8 C pz 307 -6.295525 11 C pz
188 -5.719445 7 O s 46 -5.357595 2 N pz
97 -4.898790 4 C s 132 -4.738997 5 C py
160 -4.746734 6 C px 44 -4.627828 2 N px
162 -4.575519 6 C pz 275 4.381700 10 C s
Vector 129 Occ=0.000000D+00 E= 4.813779D-01
MO Center= 2.8D-01, 2.1D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.875887 11 C pz 220 -6.818445 8 C pz
72 -6.489423 3 O s 133 6.315334 5 C pz
45 6.269871 2 N py 46 -5.823105 2 N pz
131 5.784967 5 C px 102 -5.197151 4 C px
336 -4.756153 12 C pz 372 -4.742618 14 N s
Vector 130 Occ=0.000000D+00 E= 4.844323D-01
MO Center= -4.1D-02, 2.2D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -6.927994 14 N s 102 6.795013 4 C px
430 4.480021 16 O s 155 4.456073 6 C s
43 -4.300124 2 N s 188 -4.068042 7 O s
334 -3.947802 12 C px 131 -3.634777 5 C px
44 -3.491428 2 N px 104 3.383916 4 C pz
Vector 131 Occ=0.000000D+00 E= 4.939214D-01
MO Center= -9.2D-01, -8.0D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.244858 14 N s 246 -10.465421 9 O s
307 10.272124 11 C pz 161 7.592368 6 C py
220 -7.154987 8 C pz 430 -6.151726 16 O s
213 5.655104 8 C s 336 -5.346706 12 C pz
459 5.339065 18 H s 162 5.288511 6 C pz
Vector 132 Occ=0.000000D+00 E= 4.973544D-01
MO Center= 1.4D-01, 7.3D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -11.721759 12 C pz 104 11.210497 4 C pz
14 10.155834 1 O s 43 -9.735669 2 N s
46 -9.095762 2 N pz 401 8.523274 15 O s
372 -8.465363 14 N s 334 -7.683076 12 C px
133 -7.555219 5 C pz 102 7.168118 4 C px
Vector 133 Occ=0.000000D+00 E= 4.994556D-01
MO Center= -4.1D-01, 1.8D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.585223 11 C pz 336 -8.501636 12 C pz
375 -6.825427 14 N pz 72 -6.729004 3 O s
219 6.235698 8 C py 45 5.817735 2 N py
43 5.786861 2 N s 306 -5.483531 11 C py
335 5.133992 12 C py 162 4.907422 6 C pz
Vector 134 Occ=0.000000D+00 E= 5.081239D-01
MO Center= -1.7D-02, 5.7D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 22.408428 14 N s 307 15.756915 11 C pz
430 -11.779877 16 O s 336 -8.691623 12 C pz
43 8.509954 2 N s 401 -8.130073 15 O s
375 -7.695003 14 N pz 220 -6.363408 8 C pz
188 5.780831 7 O s 133 5.511541 5 C pz
center of mass
--------------
x = 0.05318615 y = 0.11925305 z = 0.01361448
moments of inertia (a.u.)
------------------
4658.282358863729 -1038.156186760825 -1210.230997700017
-1038.156186760825 4023.215954962136 -202.337553866003
-1210.230997700017 -202.337553866003 3088.780281531796
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.735454 -0.815873 -0.815873 0.896293
1 0 1 0 -1.640420 -1.320233 -1.320233 1.000047
1 0 0 1 -0.749456 -0.577141 -0.577141 0.404827
2 2 0 0 -74.731751 -358.055770 -358.055770 641.379790
2 1 1 0 -6.687701 -280.148894 -280.148894 553.610088
2 1 0 1 -9.068765 -313.174029 -313.174029 617.279293
2 0 2 0 -78.143731 -545.560866 -545.560866 1012.978000
2 0 1 1 3.406184 -57.487466 -57.487466 118.381117
2 0 0 2 -94.546051 -761.944614 -761.944614 1429.343177
Line search:
step= 1.00 grad=-3.3D-02 hess= 1.6D-02 energy= -831.885760 mode=accept
new step= 1.00 predicted energy= -831.885760
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 1.99662726 0.75454508 3.29282887
2 N 7.0000 1.74995483 1.25915070 2.20398057
3 O 8.0000 2.17649903 2.36984954 1.90031136
4 C 6.0000 0.93088454 0.51197109 1.24826522
5 C 6.0000 0.46305438 -0.73016102 1.60086078
6 C 6.0000 -0.41352615 -1.55404573 0.70159905
7 O 8.0000 -1.67249542 -1.87889195 1.38353138
8 C 6.0000 -0.65999335 -0.83751312 -0.60993503
9 O 8.0000 -1.54746011 -1.43553981 -1.48545401
10 C 6.0000 -1.50418802 -2.85086828 -1.59465628
11 C 6.0000 -0.12707360 0.40858955 -0.87738224
12 C 6.0000 0.67333809 1.14064183 0.02059021
13 H 1.0000 1.00930567 2.13528599 -0.20516822
14 N 7.0000 -0.38876424 1.08025501 -2.15167055
15 O 8.0000 -0.50085131 2.30193095 -2.16059178
16 O 8.0000 -0.46352175 0.41778012 -3.17560641
17 H 1.0000 0.69022935 -1.17157862 2.55698382
18 H 1.0000 0.05868930 -2.52970150 0.51743811
19 H 1.0000 -2.37783860 -1.40163782 0.94514136
20 H 1.0000 -2.02898881 -3.09466574 -2.51749267
21 H 1.0000 -2.01050868 -3.33334800 -0.75497182
22 H 1.0000 -0.48028120 -3.22006962 -1.67008118
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1024.2088008148
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.8962930336 1.0000467519 0.4048267094
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 : 5.60760E-07
Largest S eigenvalue : 8.03220E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.61D-07 9.07D-07 1.51D-06 4.46D-06 6.25D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 236.4
Time prior to 1st pass: 236.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8857601146 -1.86D+03 1.85D-06 1.38D-07 245.9
d= 0,ls=0.0,diis 2 -831.8857600630 5.16D-08 4.12D-06 6.57D-07 255.4
Total DFT energy = -831.885760062971
One electron energy = -3187.064845908790
Coulomb energy = 1437.099926275569
Exchange-Corr. energy = -106.129641244528
Nuclear repulsion energy = 1024.208800814778
Numeric. integr. density = 111.999921092198
Total iterative time = 19.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.003110D+01
MO Center= 6.7D-01, 1.1D+00, 2.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.565197 12 C s 321 0.452530 12 C s
Vector 16 Occ=2.000000D+00 E=-1.110175D+00
MO Center= -4.3D-01, 1.2D+00, -2.4D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389201 14 N s 422 0.271259 16 O s
393 0.264164 15 O s 368 0.164785 14 N s
426 0.155234 16 O s 397 0.151173 15 O s
Vector 17 Occ=2.000000D+00 E=-1.103163D+00
MO Center= 1.9D+00, 1.4D+00, 2.4D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.389517 2 N s 6 0.269722 1 O s
64 0.265014 3 O s 10 0.157889 1 O s
68 0.154072 3 O s 39 0.150186 2 N s
Vector 18 Occ=2.000000D+00 E=-9.491630D-01
MO Center= -1.4D+00, -1.5D+00, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.486466 9 O s 242 0.317021 9 O s
234 -0.163568 9 O s
Vector 19 Occ=2.000000D+00 E=-9.297065D-01
MO Center= -4.7D-01, 1.2D+00, -2.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 0.354195 15 O s 422 -0.354128 16 O s
397 0.246127 15 O s 426 -0.245012 16 O s
366 0.181054 14 N py
Vector 20 Occ=2.000000D+00 E=-9.235670D-01
MO Center= 2.0D+00, 1.5D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.358633 3 O s 6 0.354371 1 O s
68 -0.266466 3 O s 10 0.263575 1 O s
37 -0.158126 2 N py
Vector 21 Occ=2.000000D+00 E=-8.897307D-01
MO Center= -1.6D+00, -1.7D+00, 1.1D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.498903 7 O s 184 0.359062 7 O s
176 -0.170215 7 O s 151 0.159210 6 C s
Vector 22 Occ=2.000000D+00 E=-7.429239D-01
MO Center= 2.4D-01, 3.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.265667 11 C s 93 0.233240 4 C s
325 0.204330 12 C s
Vector 23 Occ=2.000000D+00 E=-6.925520D-01
MO Center= 4.7D-01, 5.3D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.260507 4 C s 296 -0.226633 11 C s
Vector 24 Occ=2.000000D+00 E=-6.381329D-01
MO Center= -3.4D-01, -7.0D-01, -5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.275639 6 C s 209 0.200955 8 C s
267 -0.151179 10 C s
Vector 25 Occ=2.000000D+00 E=-6.085681D-01
MO Center= -7.7D-01, -1.7D+00, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.335907 10 C s
Vector 26 Occ=2.000000D+00 E=-5.686114D-01
MO Center= 3.3D-01, 6.5D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.292909 12 C s 364 -0.220892 14 N s
Vector 27 Occ=2.000000D+00 E=-5.364625D-01
MO Center= 4.0D-02, -6.3D-01, 3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.238087 5 C s 209 -0.222786 8 C s
35 -0.193082 2 N s 267 -0.178397 10 C s
238 0.160934 9 O s
Vector 28 Occ=2.000000D+00 E=-4.971809D-01
MO Center= -2.3D-01, -5.6D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.235194 6 C s 325 0.173378 12 C s
Vector 29 Occ=2.000000D+00 E=-4.567276D-01
MO Center= 8.1D-02, 6.1D-01, -7.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.206586 16 O s 364 0.205213 14 N s
422 -0.192423 16 O s 397 -0.181932 15 O s
393 -0.172418 15 O s 10 0.153364 1 O s
Vector 30 Occ=2.000000D+00 E=-4.400411D-01
MO Center= 7.7D-01, 9.4D-01, 5.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.185009 1 O s 68 0.175960 3 O s
6 0.169009 1 O s 64 0.159677 3 O s
35 -0.155093 2 N s
Vector 31 Occ=2.000000D+00 E=-4.195555D-01
MO Center= -4.7D-01, 2.6D-01, -1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.254338 14 N px 361 0.167478 14 N px
369 0.159117 14 N px
Vector 32 Occ=2.000000D+00 E=-4.073826D-01
MO Center= 6.9D-01, 3.2D-01, 7.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.147893 2 N py 38 0.145942 2 N pz
36 -0.133164 2 N px
Vector 33 Occ=2.000000D+00 E=-4.063779D-01
MO Center= 8.5D-01, 5.5D-01, 9.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.254986 2 N px 32 0.167074 2 N px
Vector 34 Occ=2.000000D+00 E=-3.992915D-01
MO Center= -3.6D-01, 4.9D-01, -1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.206564 16 O s 422 0.172746 16 O s
Vector 35 Occ=2.000000D+00 E=-3.918922D-01
MO Center= -3.6D-01, 2.8D-01, -5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.184431 15 O s 366 0.178438 14 N py
395 -0.159638 15 O py 393 -0.152421 15 O s
Vector 36 Occ=2.000000D+00 E=-3.881829D-01
MO Center= 1.4D+00, 1.3D+00, 1.4D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.222783 1 O s 68 -0.211075 3 O s
9 0.183890 1 O pz 6 0.179477 1 O s
64 -0.170429 3 O s 66 -0.170096 3 O py
37 0.163008 2 N py 38 -0.157340 2 N pz
Vector 37 Occ=2.000000D+00 E=-3.660610D-01
MO Center= -7.2D-02, -3.3D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.193731 4 C s
Vector 38 Occ=2.000000D+00 E=-3.619868D-01
MO Center= -1.2D+00, -2.0D+00, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.188027 10 C px
Vector 39 Occ=2.000000D+00 E=-3.495046D-01
MO Center= -7.3D-01, -1.2D+00, -5.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.176594 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.290134D-01
MO Center= -6.2D-01, -1.6D+00, 3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.174928 6 C px 457 0.157598 18 H s
181 -0.155271 7 O px
Vector 41 Occ=2.000000D+00 E=-3.120745D-01
MO Center= -4.7D-01, -1.0D+00, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.157563 10 C pz
Vector 42 Occ=2.000000D+00 E=-2.906853D-01
MO Center= 9.5D-04, -3.4D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.150709 8 C s
Vector 43 Occ=2.000000D+00 E=-2.654578D-01
MO Center= 1.2D-01, -4.0D-01, 1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.170617 5 C pz 447 0.153032 17 H s
Vector 44 Occ=2.000000D+00 E=-2.576764D-01
MO Center= -1.1D+00, -1.5D+00, -5.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.169841 9 O px 183 0.164113 7 O pz
Vector 45 Occ=2.000000D+00 E=-2.313446D-01
MO Center= -9.9D-01, -1.1D+00, -6.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.209035 6 C s 183 0.172351 7 O pz
182 -0.159128 7 O py 187 0.154680 7 O pz
Vector 46 Occ=2.000000D+00 E=-2.153093D-01
MO Center= -4.8D-01, -4.4D-01, -8.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.146408 16 O py 428 0.137179 16 O py
Vector 47 Occ=2.000000D+00 E=-2.039445D-01
MO Center= -1.7D-01, 2.1D-01, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.145688 15 O pz 239 -0.142724 9 O px
243 -0.138338 9 O px 326 0.138238 12 C px
400 -0.135716 15 O pz 94 0.134679 4 C px
Vector 48 Occ=2.000000D+00 E=-1.940633D-01
MO Center= 4.2D-01, 1.3D+00, -5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.241535 16 O px 394 0.223585 15 O px
427 -0.219717 16 O px 398 0.204680 15 O px
307 0.202373 11 C pz 372 0.184691 14 N s
419 -0.165932 16 O px 390 0.153537 15 O px
Vector 49 Occ=2.000000D+00 E=-1.905363D-01
MO Center= 7.0D-01, 1.3D+00, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.193713 15 O px 423 -0.193021 16 O px
398 0.177361 15 O px 427 -0.175720 16 O px
307 0.173127 11 C pz 67 -0.158563 3 O pz
71 -0.150982 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.895162D-01
MO Center= 2.1D+00, 1.6D+00, 2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.268485 1 O px 65 -0.247684 3 O px
11 0.244625 1 O px 69 -0.226038 3 O px
3 0.184608 1 O px 61 -0.169747 3 O px
Vector 51 Occ=2.000000D+00 E=-1.810623D-01
MO Center= -3.9D-01, 7.2D-01, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.284290 15 O pz 400 0.264046 15 O pz
392 0.198446 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.677937D-01
MO Center= 1.5D-01, -1.7D-01, 1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205107 1 O py 182 -0.194493 7 O py
12 0.187752 1 O py 186 -0.180035 7 O py
67 -0.159765 3 O pz
Vector 53 Occ=2.000000D+00 E=-1.665210D-01
MO Center= -1.6D-02, 6.0D-01, -1.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.275112 16 O py 428 0.250725 16 O py
420 0.191669 16 O py 396 0.172011 15 O pz
400 0.161455 15 O pz
Vector 54 Occ=2.000000D+00 E=-1.588590D-01
MO Center= 1.4D-01, -1.9D-01, 1.5D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.219961 7 O py 67 0.217974 3 O pz
186 -0.206394 7 O py 71 0.203832 3 O pz
187 -0.166722 7 O pz 183 -0.165026 7 O pz
178 -0.152560 7 O py 63 0.151783 3 O pz
Vector 55 Occ=2.000000D+00 E=-1.284051D-01
MO Center= -5.3D-02, -8.0D-02, -7.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.169897 11 C px 301 0.153017 11 C px
Vector 56 Occ=2.000000D+00 E=-3.010424D-02
MO Center= 5.9D-02, -3.1D-01, 3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.201311 5 C px 330 -0.200230 12 C px
326 -0.190242 12 C px 123 0.168361 5 C px
214 0.167590 8 C px 210 0.163477 8 C px
458 -0.159575 18 H s
Vector 57 Occ=0.000000D+00 E= 3.843178D-02
MO Center= 6.5D-01, 7.1D-01, 4.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.271837 10 C s 369 0.226273 14 N px
40 -0.218328 2 N px 459 0.210952 18 H s
499 -0.200409 22 H s 365 0.192609 14 N px
36 -0.189867 2 N px 161 0.173615 6 C py
214 -0.170279 8 C px 398 -0.153460 15 O px
Vector 58 Occ=0.000000D+00 E= 4.132381D-02
MO Center= 5.0D-01, 1.2D+00, -4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.310856 14 N px 365 0.265704 14 N px
40 0.211997 2 N px 427 -0.208640 16 O px
398 -0.200443 15 O px 423 -0.185979 16 O px
36 0.182991 2 N px 394 -0.178202 15 O px
361 0.177179 14 N px 335 0.167705 12 C py
Vector 59 Occ=0.000000D+00 E= 7.836974D-02
MO Center= -1.8D+00, -4.1D+00, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.154904 10 C s 479 -2.332254 20 H s
489 -1.487659 21 H s 499 -1.446232 22 H s
220 1.303262 8 C pz 246 -0.994596 9 O s
307 -0.949476 11 C pz 271 0.924149 10 C s
372 -0.872674 14 N s 162 -0.850894 6 C pz
Vector 60 Occ=0.000000D+00 E= 1.033406D-01
MO Center= -2.1D+00, -2.2D+00, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.967752 10 C s 469 2.291823 19 H s
219 2.251884 8 C py 459 -2.054102 18 H s
499 -2.037387 22 H s 160 1.924169 6 C px
479 1.396070 20 H s 218 1.255812 8 C px
276 1.016080 10 C px 161 -1.009743 6 C py
Vector 61 Occ=0.000000D+00 E= 1.050852D-01
MO Center= -6.8D-01, -2.7D+00, 4.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 3.261139 20 H s 449 -2.863997 17 H s
459 -2.662326 18 H s 133 1.849940 5 C pz
275 -1.500460 10 C s 130 1.367310 5 C s
278 1.306429 10 C pz 161 -1.157785 6 C py
159 1.128612 6 C s 155 1.078560 6 C s
Vector 62 Occ=0.000000D+00 E= 1.175886D-01
MO Center= -6.0D-01, -1.1D+00, -9.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.492571 13 H s 489 -3.443106 21 H s
335 -3.100099 12 C py 372 -2.813291 14 N s
307 -2.520771 11 C pz 43 -2.186866 2 N s
306 2.004071 11 C py 479 1.938572 20 H s
275 1.787143 10 C s 278 1.472574 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.252905D-01
MO Center= 1.6D-02, -2.5D+00, 5.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.228136 17 H s 133 -4.209616 5 C pz
499 -3.795983 22 H s 479 3.679003 20 H s
130 -1.843502 5 C s 104 1.749114 4 C pz
278 1.752541 10 C pz 276 1.729626 10 C px
336 -1.731892 12 C pz 220 -1.604423 8 C pz
Vector 64 Occ=0.000000D+00 E= 1.288979D-01
MO Center= 3.4D-01, 7.2D-01, -4.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 6.764981 13 H s 335 -5.833219 12 C py
219 -4.281417 8 C py 275 -3.786425 10 C s
489 3.124378 21 H s 449 -2.949789 17 H s
133 2.202933 5 C pz 132 -1.959955 5 C py
278 -1.911603 10 C pz 334 -1.906474 12 C px
Vector 65 Occ=0.000000D+00 E= 1.417268D-01
MO Center= -4.4D-01, -2.4D+00, 4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.598912 18 H s 161 4.079211 6 C py
449 -3.766551 17 H s 499 -3.620151 22 H s
275 3.339751 10 C s 133 2.565617 5 C pz
132 -2.028763 5 C py 307 -1.808012 11 C pz
336 1.790011 12 C pz 479 1.687900 20 H s
Vector 66 Occ=0.000000D+00 E= 1.450971D-01
MO Center= 2.0D-02, -4.4D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.277702 18 H s 161 1.861986 6 C py
102 1.296552 4 C px 499 -1.293980 22 H s
219 -1.166668 8 C py 43 -1.128323 2 N s
306 0.988632 11 C py 220 -0.964713 8 C pz
246 -0.953925 9 O s 489 0.955077 21 H s
Vector 67 Occ=0.000000D+00 E= 1.600702D-01
MO Center= -3.7D-01, -1.6D+00, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.109539 11 C pz 459 5.408998 18 H s
449 -4.823248 17 H s 489 -4.582263 21 H s
372 4.288341 14 N s 220 -3.533990 8 C pz
479 3.337814 20 H s 43 -3.180531 2 N s
161 2.897756 6 C py 499 -2.906860 22 H s
Vector 68 Occ=0.000000D+00 E= 1.616441D-01
MO Center= 4.7D-01, -2.3D-01, 8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.658526 2 N s 104 -4.451790 4 C pz
102 -3.642616 4 C px 103 -3.204211 4 C py
352 2.783305 13 H s 372 2.716599 14 N s
489 -2.679103 21 H s 159 -1.840127 6 C s
217 -1.699438 8 C s 220 -1.625051 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.723955D-01
MO Center= -6.5D-01, 2.2D-01, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.505664 14 N s 307 4.451123 11 C pz
306 -2.803614 11 C py 352 2.773062 13 H s
277 2.432871 10 C py 275 2.386050 10 C s
43 2.111594 2 N s 72 -2.112937 3 O s
333 -1.893308 12 C s 220 1.765076 8 C pz
Vector 70 Occ=0.000000D+00 E= 1.796935D-01
MO Center= -8.8D-01, -1.5D+00, -6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.659537 2 N s 499 4.596584 22 H s
276 -3.095902 10 C px 307 3.019497 11 C pz
372 2.927923 14 N s 218 -2.659028 8 C px
102 -2.510153 4 C px 489 -2.490524 21 H s
220 -2.439645 8 C pz 352 2.292423 13 H s
Vector 71 Occ=0.000000D+00 E= 1.850339D-01
MO Center= -2.2D-01, -6.8D-02, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.657893 6 C py 459 3.162427 18 H s
275 -2.981892 10 C s 218 1.884075 8 C px
246 1.653386 9 O s 160 -1.630472 6 C px
219 -1.565899 8 C py 159 -1.475237 6 C s
14 1.453746 1 O s 306 1.400501 11 C py
Vector 72 Occ=0.000000D+00 E= 1.939086D-01
MO Center= -1.6D+00, -2.1D+00, -7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.016112 8 C py 372 5.220619 14 N s
160 4.456705 6 C px 479 4.349764 20 H s
159 -3.670086 6 C s 246 3.319247 9 O s
278 3.180269 10 C pz 188 3.131778 7 O s
217 -3.131097 8 C s 275 -3.023341 10 C s
Vector 73 Occ=0.000000D+00 E= 1.972016D-01
MO Center= -5.4D-01, -1.2D+00, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.735658 10 C s 219 6.262596 8 C py
220 4.616647 8 C pz 218 3.841253 8 C px
43 3.766429 2 N s 352 -3.275603 13 H s
335 2.951921 12 C py 489 -2.849136 21 H s
334 2.608863 12 C px 161 -2.519673 6 C py
Vector 74 Occ=0.000000D+00 E= 2.009597D-01
MO Center= 2.5D-01, -4.3D-01, 7.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.916723 10 C s 43 -4.132906 2 N s
372 -3.424328 14 N s 218 2.822822 8 C px
219 2.578252 8 C py 220 2.547959 8 C pz
14 2.391965 1 O s 430 2.066096 16 O s
160 1.874034 6 C px 499 -1.860303 22 H s
Vector 75 Occ=0.000000D+00 E= 2.101970D-01
MO Center= -5.4D-02, 1.6D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.563294 2 N s 275 -3.187052 10 C s
102 -2.985719 4 C px 161 -2.914033 6 C py
459 -2.545342 18 H s 72 -2.428134 3 O s
334 2.312061 12 C px 401 2.090754 15 O s
218 -2.071695 8 C px 220 -2.065960 8 C pz
Vector 76 Occ=0.000000D+00 E= 2.126558D-01
MO Center= -1.4D-01, -1.4D+00, -8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 4.714209 10 C pz 479 3.944452 20 H s
489 -3.956103 21 H s 219 3.206922 8 C py
499 3.113693 22 H s 372 -2.976290 14 N s
459 -2.219337 18 H s 162 2.055626 6 C pz
131 -1.964241 5 C px 43 -1.952340 2 N s
Vector 77 Occ=0.000000D+00 E= 2.233422D-01
MO Center= -1.7D-01, -2.1D+00, -5.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.592999 18 H s 479 -5.480337 20 H s
278 -3.604975 10 C pz 276 -3.404175 10 C px
160 -3.067214 6 C px 219 -2.950001 8 C py
161 2.589755 6 C py 306 2.112852 11 C py
335 -1.793179 12 C py 126 1.775675 5 C s
Vector 78 Occ=0.000000D+00 E= 2.243978D-01
MO Center= 2.0D-01, -1.4D+00, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.661335 10 C s 449 6.476898 17 H s
133 -5.666913 5 C pz 499 -3.882645 22 H s
217 -3.827256 8 C s 130 -3.326383 5 C s
278 3.073386 10 C pz 159 -3.019352 6 C s
219 3.019214 8 C py 372 -2.962298 14 N s
Vector 79 Occ=0.000000D+00 E= 2.293123D-01
MO Center= -3.4D-01, 1.1D-01, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.708541 10 C s 219 7.089277 8 C py
401 5.603628 15 O s 372 -5.123554 14 N s
217 -4.056849 8 C s 307 -3.526331 11 C pz
374 -3.354671 14 N py 43 -2.992707 2 N s
160 2.936840 6 C px 335 2.938402 12 C py
Vector 80 Occ=0.000000D+00 E= 2.327519D-01
MO Center= 1.4D-01, 3.4D-01, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.865671 2 N s 104 -6.844900 4 C pz
307 -6.285627 11 C pz 372 -5.752539 14 N s
336 5.119384 12 C pz 72 -3.986854 3 O s
305 -3.562727 11 C px 133 3.471258 5 C pz
162 -3.342337 6 C pz 102 -2.725668 4 C px
Vector 81 Occ=0.000000D+00 E= 2.338782D-01
MO Center= 7.3D-01, -4.4D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.976455 2 N s 459 5.930175 18 H s
275 -5.152771 10 C s 14 -4.771490 1 O s
102 -4.514790 4 C px 162 -4.023149 6 C pz
161 3.542846 6 C py 104 -3.001318 4 C pz
133 2.902604 5 C pz 219 -2.777552 8 C py
Vector 82 Occ=0.000000D+00 E= 2.373296D-01
MO Center= 2.8D-01, 4.9D-01, -4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.267456 12 C py 352 -7.078150 13 H s
43 4.889566 2 N s 132 3.946360 5 C py
104 -3.916711 4 C pz 103 -3.883577 4 C py
372 -3.730928 14 N s 275 -3.681028 10 C s
14 -3.118922 1 O s 479 -3.113801 20 H s
Vector 83 Occ=0.000000D+00 E= 2.429710D-01
MO Center= -3.9D-01, -4.7D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.295372 14 N s 307 8.310065 11 C pz
430 -5.090581 16 O s 220 -5.050365 8 C pz
459 5.000638 18 H s 161 4.431152 6 C py
336 -4.221705 12 C pz 14 3.765621 1 O s
219 -3.681731 8 C py 102 3.333814 4 C px
Vector 84 Occ=0.000000D+00 E= 2.456049D-01
MO Center= 2.1D-02, -9.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.303740 5 C pz 449 -5.647813 17 H s
275 -5.197772 10 C s 335 -5.061186 12 C py
430 -4.233142 16 O s 352 3.924380 13 H s
161 -3.867420 6 C py 479 -3.755586 20 H s
43 -3.655156 2 N s 374 -3.662440 14 N py
Vector 85 Occ=0.000000D+00 E= 2.530900D-01
MO Center= 3.7D-01, 2.3D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.291913 14 N s 352 -7.139390 13 H s
335 6.979914 12 C py 307 6.483143 11 C pz
218 5.236717 8 C px 336 -4.751533 12 C pz
430 -4.505520 16 O s 275 4.185994 10 C s
334 3.753508 12 C px 131 3.724883 5 C px
Vector 86 Occ=0.000000D+00 E= 2.622880D-01
MO Center= -7.3D-01, -1.1D+00, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -9.750767 14 N s 43 9.133444 2 N s
307 -8.176382 11 C pz 218 7.842424 8 C px
275 7.490634 10 C s 459 6.115958 18 H s
133 5.927708 5 C pz 104 -5.636884 4 C pz
220 5.439037 8 C pz 306 5.091117 11 C py
Vector 87 Occ=0.000000D+00 E= 2.648516D-01
MO Center= -2.2D-01, -1.1D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.193065 10 C s 449 -6.127957 17 H s
459 5.862982 18 H s 374 5.683301 14 N py
401 -5.368535 15 O s 499 -5.153925 22 H s
219 5.121348 8 C py 133 5.014201 5 C pz
430 4.935349 16 O s 305 4.609550 11 C px
Vector 88 Occ=0.000000D+00 E= 2.679175D-01
MO Center= 4.2D-02, -5.5D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.188291 4 C py 306 4.701478 11 C py
374 -4.438848 14 N py 335 -4.394388 12 C py
72 4.314397 3 O s 307 4.291885 11 C pz
305 -4.267676 11 C px 161 4.210626 6 C py
401 4.160930 15 O s 218 4.123991 8 C px
Vector 89 Occ=0.000000D+00 E= 2.702941D-01
MO Center= 4.8D-01, 6.4D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.648461 1 O s 43 -5.223744 2 N s
430 5.189979 16 O s 372 -5.151077 14 N s
104 5.095977 4 C pz 46 -4.536801 2 N pz
72 -3.971183 3 O s 374 3.803519 14 N py
45 3.761745 2 N py 133 -3.624496 5 C pz
Vector 90 Occ=0.000000D+00 E= 2.734374D-01
MO Center= 1.1D-01, -2.0D-01, 8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 8.044278 4 C px 43 -7.011144 2 N s
220 6.561686 8 C pz 305 6.333651 11 C px
275 5.453332 10 C s 334 -4.673674 12 C px
131 -3.981049 5 C px 103 3.919891 4 C py
161 3.306418 6 C py 160 3.094976 6 C px
Vector 91 Occ=0.000000D+00 E= 2.816476D-01
MO Center= 3.7D-01, 7.8D-02, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.338449 2 N s 104 -10.208396 4 C pz
336 7.210859 12 C pz 133 7.102609 5 C pz
14 -6.284410 1 O s 162 -5.601047 6 C pz
372 5.593921 14 N s 102 -5.373436 4 C px
220 5.140621 8 C pz 334 4.634627 12 C px
Vector 92 Occ=0.000000D+00 E= 2.837490D-01
MO Center= 5.6D-01, 4.4D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.107097 2 N s 72 -9.025848 3 O s
103 -7.775881 4 C py 219 6.594833 8 C py
336 -6.548024 12 C pz 335 6.431761 12 C py
307 6.322332 11 C pz 45 6.200839 2 N py
161 -6.127921 6 C py 306 -5.872311 11 C py
Vector 93 Occ=0.000000D+00 E= 2.928774D-01
MO Center= -4.7D-01, -1.7D+00, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.274293 6 C px 372 4.017034 14 N s
430 -3.547532 16 O s 43 3.520168 2 N s
131 -2.774533 5 C px 374 -2.724204 14 N py
307 2.667102 11 C pz 352 -2.487197 13 H s
246 2.463110 9 O s 14 -2.423342 1 O s
Vector 94 Occ=0.000000D+00 E= 3.010632D-01
MO Center= -3.2D-01, -4.0D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.103289 14 N s 307 12.096833 11 C pz
306 -10.988980 11 C py 401 -7.037757 15 O s
219 6.287517 8 C py 374 6.239271 14 N py
220 -6.022223 8 C pz 130 -5.326474 5 C s
159 -4.862209 6 C s 162 4.723725 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.043612D-01
MO Center= 4.4D-01, -3.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.530427 2 N s 275 4.907064 10 C s
217 -4.299116 8 C s 14 -3.900674 1 O s
372 3.781288 14 N s 104 -3.760214 4 C pz
159 -3.514360 6 C s 304 -3.229293 11 C s
335 -3.201265 12 C py 97 -3.145731 4 C s
Vector 96 Occ=0.000000D+00 E= 3.108382D-01
MO Center= 7.7D-02, 1.7D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.315269 2 N s 219 -11.182072 8 C py
372 9.247942 14 N s 220 -8.048591 8 C pz
104 -6.793126 4 C pz 275 -6.772705 10 C s
307 6.377707 11 C pz 102 -6.097911 4 C px
218 -5.542219 8 C px 335 -4.842370 12 C py
Vector 97 Occ=0.000000D+00 E= 3.148645D-01
MO Center= -2.7D-01, -9.5D-01, -9.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 4.758434 10 C pz 213 3.887747 8 C s
220 -3.530198 8 C pz 218 3.323407 8 C px
307 3.181879 11 C pz 155 -3.043405 6 C s
161 3.026649 6 C py 275 2.826148 10 C s
479 2.713624 20 H s 162 2.646178 6 C pz
Vector 98 Occ=0.000000D+00 E= 3.169982D-01
MO Center= 4.0D-01, 2.3D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 17.701300 11 C pz 372 16.503832 14 N s
43 -14.467812 2 N s 104 11.172607 4 C pz
336 -10.462665 12 C pz 102 9.038018 4 C px
430 -7.158470 16 O s 14 6.583512 1 O s
375 -5.011544 14 N pz 306 -4.626327 11 C py
Vector 99 Occ=0.000000D+00 E= 3.221075D-01
MO Center= 1.2D-01, 2.4D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.581949 11 C pz 336 -7.022836 12 C pz
14 6.124243 1 O s 46 -5.848712 2 N pz
161 -5.871655 6 C py 45 5.566281 2 N py
72 -4.784465 3 O s 132 4.757752 5 C py
374 -3.657375 14 N py 372 3.562772 14 N s
Vector 100 Occ=0.000000D+00 E= 3.318906D-01
MO Center= 3.6D-01, 4.4D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -5.736566 14 N s 219 -5.616139 8 C py
43 5.382916 2 N s 220 -5.341900 8 C pz
275 -4.311667 10 C s 160 -3.999481 6 C px
102 -3.465956 4 C px 133 -3.276743 5 C pz
300 2.821955 11 C s 305 -2.723206 11 C px
Vector 101 Occ=0.000000D+00 E= 3.366376D-01
MO Center= -3.2D-01, -2.4D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.508764 14 N s 43 -7.921412 2 N s
219 -7.290240 8 C py 218 -4.907660 8 C px
307 4.879506 11 C pz 275 -4.817893 10 C s
103 4.198983 4 C py 305 4.057282 11 C px
104 3.825809 4 C pz 217 3.408976 8 C s
Vector 102 Occ=0.000000D+00 E= 3.411288D-01
MO Center= 3.0D-01, -9.6D-02, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.959528 10 C s 43 11.336707 2 N s
220 -7.070306 8 C pz 219 -6.531350 8 C py
307 4.833493 11 C pz 218 -4.111510 8 C px
72 -3.632639 3 O s 352 3.648791 13 H s
335 -3.568425 12 C py 97 -3.049803 4 C s
Vector 103 Occ=0.000000D+00 E= 3.489516D-01
MO Center= -3.6D-01, 3.9D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.097103 10 C s 372 9.905748 14 N s
220 8.489719 8 C pz 219 7.408516 8 C py
45 -6.867440 2 N py 132 -6.858173 5 C py
336 6.491576 12 C pz 14 -5.437426 1 O s
161 5.252315 6 C py 72 4.709735 3 O s
Vector 104 Occ=0.000000D+00 E= 3.566920D-01
MO Center= -1.9D-01, 2.5D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.526209 2 N s 219 5.591220 8 C py
220 4.985725 8 C pz 217 -4.380708 8 C s
102 -3.900527 4 C px 275 3.913259 10 C s
161 -3.732197 6 C py 374 -3.291748 14 N py
218 3.274345 8 C px 246 3.081024 9 O s
Vector 105 Occ=0.000000D+00 E= 3.621790D-01
MO Center= -2.4D-02, -1.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.256146 14 N s 43 -5.340316 2 N s
307 5.315801 11 C pz 306 -5.149671 11 C py
305 4.952337 11 C px 218 -4.203573 8 C px
160 3.753689 6 C px 213 -3.466086 8 C s
219 3.148576 8 C py 188 2.789516 7 O s
Vector 106 Occ=0.000000D+00 E= 3.684994D-01
MO Center= -1.0D-01, -1.0D+00, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.468245 10 C s 372 -5.129304 14 N s
278 4.810932 10 C pz 218 4.668704 8 C px
271 4.551915 10 C s 133 -4.159409 5 C pz
155 3.348561 6 C s 498 -3.329209 22 H s
306 3.003286 11 C py 488 -2.996552 21 H s
Vector 107 Occ=0.000000D+00 E= 3.736509D-01
MO Center= 5.3D-02, -1.9D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.108199 11 C pz 220 -10.895692 8 C pz
336 -9.109151 12 C pz 219 -8.884093 8 C py
372 8.840168 14 N s 275 -6.482149 10 C s
162 5.930160 6 C pz 430 -4.613747 16 O s
161 4.064535 6 C py 104 3.847398 4 C pz
Vector 108 Occ=0.000000D+00 E= 3.771205D-01
MO Center= -5.9D-01, -8.3D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.747520 10 C s 307 5.094328 11 C pz
219 4.663907 8 C py 220 -4.124149 8 C pz
162 3.698662 6 C pz 271 3.706323 10 C s
217 -3.616384 8 C s 159 -3.592956 6 C s
336 -3.474907 12 C pz 43 2.979972 2 N s
Vector 109 Occ=0.000000D+00 E= 3.807440D-01
MO Center= 4.5D-01, -1.1D-02, 7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.605570 5 C pz 161 -4.454318 6 C py
213 -4.321699 8 C s 162 -4.269219 6 C pz
155 2.960330 6 C s 220 2.950950 8 C pz
449 -2.955185 17 H s 45 2.830979 2 N py
275 2.748494 10 C s 130 2.463827 5 C s
Vector 110 Occ=0.000000D+00 E= 3.880674D-01
MO Center= 1.5D-01, 5.0D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.672059 5 C pz 336 -5.738507 12 C pz
275 5.440995 10 C s 449 -5.303890 17 H s
307 4.977028 11 C pz 375 -3.859745 14 N pz
220 3.655600 8 C pz 448 -3.337724 17 H s
219 3.140456 8 C py 45 3.018221 2 N py
Vector 111 Occ=0.000000D+00 E= 3.933371D-01
MO Center= 3.7D-01, -4.4D-02, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.629476 4 C pz 160 7.155501 6 C px
336 -7.049532 12 C pz 102 6.749003 4 C px
133 -6.759554 5 C pz 131 -5.502200 5 C px
219 5.125731 8 C py 103 4.956640 4 C py
372 -4.873696 14 N s 271 -4.537919 10 C s
Vector 112 Occ=0.000000D+00 E= 3.995963D-01
MO Center= 2.0D-01, 2.8D-01, -9.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.119147 10 C s 335 -5.516207 12 C py
104 5.286818 4 C pz 220 4.975352 8 C pz
374 -4.073884 14 N py 336 -3.748969 12 C pz
334 -3.527273 12 C px 352 3.385325 13 H s
401 3.195188 15 O s 102 3.166502 4 C px
Vector 113 Occ=0.000000D+00 E= 4.041570D-01
MO Center= -3.3D-01, -3.2D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.953681 6 C py 459 5.891521 18 H s
307 5.713557 11 C pz 219 -5.381961 8 C py
305 4.801530 11 C px 43 4.776761 2 N s
374 -4.703624 14 N py 159 -4.670435 6 C s
218 -4.580761 8 C px 334 -4.485555 12 C px
Vector 114 Occ=0.000000D+00 E= 4.052351D-01
MO Center= -6.7D-02, 4.8D-01, -9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.019088 10 C s 372 -7.322497 14 N s
219 7.077543 8 C py 335 6.182391 12 C py
336 -5.616018 12 C pz 352 -4.542134 13 H s
46 -4.422803 2 N pz 104 3.995533 4 C pz
305 3.973047 11 C px 213 -3.730139 8 C s
Vector 115 Occ=0.000000D+00 E= 4.158698D-01
MO Center= 1.2D-01, 2.9D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.275874 2 N pz 335 5.863354 12 C py
14 -5.427580 1 O s 45 -5.002621 2 N py
72 4.822587 3 O s 334 4.541643 12 C px
275 4.442976 10 C s 352 -4.159804 13 H s
305 -3.835195 11 C px 430 -3.611408 16 O s
Vector 116 Occ=0.000000D+00 E= 4.196896D-01
MO Center= -2.3D-01, -7.4D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.850700 10 C s 161 7.872274 6 C py
306 6.056039 11 C py 459 5.649921 18 H s
45 4.907567 2 N py 217 -4.596919 8 C s
374 -4.456508 14 N py 14 4.323800 1 O s
155 -4.051416 6 C s 218 3.789351 8 C px
Vector 117 Occ=0.000000D+00 E= 4.225709D-01
MO Center= 4.1D-01, 3.4D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.780297 5 C py 336 -8.808113 12 C pz
45 8.535306 2 N py 307 8.370151 11 C pz
133 -7.687055 5 C pz 335 7.672500 12 C py
46 -7.067894 2 N pz 14 6.571368 1 O s
103 -6.478128 4 C py 372 6.165081 14 N s
Vector 118 Occ=0.000000D+00 E= 4.270898D-01
MO Center= -1.9D-01, 2.8D-01, 7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.454920 8 C py 307 -7.219353 11 C pz
335 7.172970 12 C py 220 5.675226 8 C pz
275 5.442486 10 C s 352 -3.999921 13 H s
246 3.525942 9 O s 161 3.073682 6 C py
126 -2.989877 5 C s 217 -3.000234 8 C s
Vector 119 Occ=0.000000D+00 E= 4.305428D-01
MO Center= -5.0D-02, 6.4D-02, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.854356 8 C py 218 4.720655 8 C px
374 4.448580 14 N py 335 4.230937 12 C py
375 4.202185 14 N pz 430 3.986103 16 O s
401 -3.622221 15 O s 43 -3.541663 2 N s
72 3.352159 3 O s 46 3.317705 2 N pz
Vector 120 Occ=0.000000D+00 E= 4.384886D-01
MO Center= -8.1D-01, -5.7D-02, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 8.832998 11 C py 218 8.568587 8 C px
305 -8.379378 11 C px 275 8.273922 10 C s
374 -6.046532 14 N py 372 -5.550329 14 N s
336 5.447947 12 C pz 334 5.020886 12 C px
401 4.843284 15 O s 335 -4.749368 12 C py
Vector 121 Occ=0.000000D+00 E= 4.397831D-01
MO Center= 4.6D-01, 4.0D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.765426 8 C py 336 6.833021 12 C pz
104 -6.270668 4 C pz 133 4.910909 5 C pz
307 -4.835116 11 C pz 103 -4.766373 4 C py
220 4.392082 8 C pz 271 -4.301880 10 C s
44 -4.035297 2 N px 246 4.012220 9 O s
Vector 122 Occ=0.000000D+00 E= 4.475642D-01
MO Center= -8.0D-01, -8.5D-01, -9.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 6.770908 11 C px 336 -6.585995 12 C pz
307 5.444716 11 C pz 373 -4.748488 14 N px
300 4.467396 11 C s 188 4.267791 7 O s
374 4.127165 14 N py 218 -3.919730 8 C px
104 3.610622 4 C pz 161 3.315279 6 C py
Vector 123 Occ=0.000000D+00 E= 4.496252D-01
MO Center= -9.5D-01, -5.6D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.519855 8 C py 246 6.789887 9 O s
275 5.764593 10 C s 375 -5.345482 14 N pz
218 4.239631 8 C px 162 3.688458 6 C pz
271 -3.706584 10 C s 276 3.232458 10 C px
130 -3.047894 5 C s 160 2.877076 6 C px
Vector 124 Occ=0.000000D+00 E= 4.532828D-01
MO Center= 4.2D-02, 5.8D-02, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.679224 12 C pz 307 -6.891592 11 C pz
375 6.526326 14 N pz 104 -5.064356 4 C pz
334 5.025832 12 C px 430 4.888302 16 O s
43 4.557345 2 N s 305 -4.484942 11 C px
335 4.375638 12 C py 374 4.340395 14 N py
Vector 125 Occ=0.000000D+00 E= 4.623817D-01
MO Center= 1.3D-01, 5.9D-02, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -5.212716 5 C pz 102 5.036370 4 C px
468 -4.580029 19 H s 132 4.546042 5 C py
43 4.508579 2 N s 103 -4.437302 4 C py
336 -4.402231 12 C pz 45 4.319243 2 N py
335 4.244349 12 C py 161 -4.185215 6 C py
Vector 126 Occ=0.000000D+00 E= 4.684029D-01
MO Center= 3.9D-01, 9.3D-02, 9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.557651 8 C py 275 9.424359 10 C s
372 -7.469567 14 N s 218 6.461204 8 C px
43 5.101606 2 N s 335 5.042024 12 C py
45 -5.004383 2 N py 306 -4.936741 11 C py
188 4.480526 7 O s 104 4.265218 4 C pz
Vector 127 Occ=0.000000D+00 E= 4.737232D-01
MO Center= -2.3D-01, 1.2D-02, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 11.587226 14 N py 401 -10.149859 15 O s
336 8.420952 12 C pz 219 6.970024 8 C py
43 -6.526588 2 N s 162 6.297755 6 C pz
306 -6.255668 11 C py 372 5.616754 14 N s
220 -5.496967 8 C pz 159 -5.349410 6 C s
Vector 128 Occ=0.000000D+00 E= 4.771905D-01
MO Center= -1.3D-02, 2.6D-01, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.047996 8 C pz 307 -6.293562 11 C pz
188 -5.722752 7 O s 46 -5.361833 2 N pz
97 -4.900252 4 C s 132 -4.739809 5 C py
160 -4.744006 6 C px 44 -4.629195 2 N px
162 -4.565700 6 C pz 275 4.382912 10 C s
Vector 129 Occ=0.000000D+00 E= 4.813772D-01
MO Center= 2.8D-01, 2.1D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.875558 11 C pz 220 -6.818419 8 C pz
72 -6.491544 3 O s 133 6.316813 5 C pz
45 6.269613 2 N py 46 -5.817635 2 N pz
131 5.786969 5 C px 102 -5.202897 4 C px
336 -4.752512 12 C pz 372 -4.740581 14 N s
Vector 130 Occ=0.000000D+00 E= 4.844399D-01
MO Center= -4.1D-02, 2.2D-01, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -6.937301 14 N s 102 6.791855 4 C px
430 4.483006 16 O s 155 4.450932 6 C s
43 -4.285545 2 N s 188 -4.060124 7 O s
334 -3.950280 12 C px 131 -3.634131 5 C px
44 -3.487110 2 N px 104 3.383698 4 C pz
Vector 131 Occ=0.000000D+00 E= 4.939337D-01
MO Center= -9.2D-01, -8.0D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.250171 14 N s 246 -10.461420 9 O s
307 10.288173 11 C pz 161 7.591552 6 C py
220 -7.161030 8 C pz 430 -6.159548 16 O s
213 5.651030 8 C s 336 -5.358789 12 C pz
459 5.342859 18 H s 162 5.296113 6 C pz
Vector 132 Occ=0.000000D+00 E= 4.973712D-01
MO Center= 1.4D-01, 7.3D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -11.700510 12 C pz 104 11.204198 4 C pz
14 10.156205 1 O s 43 -9.760968 2 N s
46 -9.088054 2 N pz 401 8.530498 15 O s
372 -8.478436 14 N s 334 -7.675941 12 C px
133 -7.558993 5 C pz 219 -7.199867 8 C py
Vector 133 Occ=0.000000D+00 E= 4.994630D-01
MO Center= -4.1D-01, 1.8D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.571823 11 C pz 336 -8.509982 12 C pz
375 -6.815683 14 N pz 72 -6.719939 3 O s
219 6.227520 8 C py 45 5.820208 2 N py
43 5.755023 2 N s 306 -5.466827 11 C py
335 5.121059 12 C py 162 4.905192 6 C pz
Vector 134 Occ=0.000000D+00 E= 5.081296D-01
MO Center= -1.7D-02, 5.7D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 22.407670 14 N s 307 15.769992 11 C pz
430 -11.786380 16 O s 336 -8.703604 12 C pz
43 8.519303 2 N s 401 -8.124025 15 O s
375 -7.701166 14 N pz 220 -6.371890 8 C pz
188 5.780993 7 O s 133 5.509724 5 C pz
center of mass
--------------
x = 0.05318615 y = 0.11925305 z = 0.01361448
moments of inertia (a.u.)
------------------
4658.282358863729 -1038.156186760825 -1210.230997700017
-1038.156186760825 4023.215954962136 -202.337553866003
-1210.230997700017 -202.337553866003 3088.780281531796
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.736397 -0.816345 -0.816345 0.896293
1 0 1 0 -1.638381 -1.319214 -1.319214 1.000047
1 0 0 1 -0.751930 -0.578379 -0.578379 0.404827
2 2 0 0 -74.734240 -358.057015 -358.057015 641.379790
2 1 1 0 -6.689862 -280.149975 -280.149975 553.610088
2 1 0 1 -9.073145 -313.176219 -313.176219 617.279293
2 0 2 0 -78.146486 -545.562243 -545.562243 1012.978000
2 0 1 1 3.405638 -57.487739 -57.487739 118.381117
2 0 0 2 -94.563499 -761.953338 -761.953338 1429.343177
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 3.773078 1.425883 6.222544 0.000061 0.008373 -0.009466
2 N 3.306935 2.379450 4.164919 -0.001712 -0.000503 -0.002101
3 O 4.112987 4.478366 3.591068 -0.000606 -0.007003 0.006729
4 C 1.759117 0.967485 2.358879 0.005631 -0.003368 0.009216
5 C 0.875046 -1.379804 3.025188 0.001643 0.006356 0.004927
6 C -0.781451 -2.936721 1.325830 -0.014756 -0.018992 0.007869
7 O -3.160558 -3.550591 2.614495 0.004553 0.010848 -0.004357
8 C -1.247207 -1.582670 -1.152610 -0.002532 0.008482 -0.006739
9 O -2.924276 -2.712777 -2.807101 -0.000204 -0.003007 0.000469
10 C -2.842503 -5.387360 -3.013463 0.000841 0.000062 0.003406
11 C -0.240134 0.772122 -1.658012 -0.000945 -0.003415 -0.006933
12 C 1.272424 2.155501 0.038910 0.001576 0.002525 -0.003987
13 H 1.907311 4.035105 -0.387712 0.000104 0.002028 -0.000141
14 N -0.734658 2.041386 -4.066068 0.002222 0.000411 0.003856
15 O -0.946472 4.350019 -4.082926 0.000235 -0.008157 -0.005724
16 O -0.875929 0.789490 -6.001026 -0.000848 0.010303 0.007408
17 H 1.304344 -2.213963 4.831999 -0.002675 -0.002633 -0.000616
18 H 0.110907 -4.780443 0.977816 0.007961 0.003682 -0.003529
19 H -4.493463 -2.648711 1.786058 0.002030 -0.005808 0.000864
20 H -3.834233 -5.848070 -4.757371 -0.000026 -0.000527 -0.000170
21 H -3.799310 -6.299114 -1.426690 -0.001998 0.000048 -0.001114
22 H -0.907600 -6.085049 -3.155996 -0.000555 0.000295 0.000132
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.67 |
----------------------------------------
| WALL | 0.01 | 19.43 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -831.88576006 -1.7D-02 0.01185 0.00285 0.09923 0.20963 308.8
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 1.22518 -0.01185
2 Stretch 2 3 1.22793 -0.00821
3 Stretch 2 4 1.46374 -0.00398
4 Stretch 4 5 1.37335 0.00121
5 Stretch 4 12 1.40312 0.00602
6 Stretch 5 6 1.50195 0.00498
7 Stretch 5 17 1.07733 -0.00003
8 Stretch 6 7 1.46818 -0.00838
9 Stretch 6 8 1.51469 0.00686
10 Stretch 6 18 1.09946 0.00074
11 Stretch 7 19 0.95784 -0.00478
12 Stretch 8 9 1.38267 0.00088
13 Stretch 8 11 1.38141 0.00223
14 Stretch 9 10 1.42019 -0.00011
15 Stretch 10 20 1.08926 0.00027
16 Stretch 10 21 1.09280 0.00005
17 Stretch 10 22 1.09105 -0.00063
18 Stretch 11 12 1.40816 0.00324
19 Stretch 11 14 1.46404 -0.00394
20 Stretch 12 13 1.07385 0.00194
21 Stretch 14 15 1.22684 -0.00810
22 Stretch 14 16 1.22185 -0.01174
23 Bend 1 2 3 121.49260 -0.00393
24 Bend 1 2 4 118.86155 0.00145
25 Bend 2 4 5 118.99098 0.00230
26 Bend 2 4 12 116.44149 -0.00200
27 Bend 3 2 4 119.64557 0.00248
28 Bend 4 5 6 122.76726 -0.00008
29 Bend 4 5 17 121.77685 0.00206
30 Bend 4 12 11 115.42712 0.00108
31 Bend 4 12 13 122.78733 -0.00058
32 Bend 5 4 12 124.56604 -0.00031
33 Bend 5 6 7 110.10476 -0.00046
34 Bend 5 6 8 110.72611 0.00012
35 Bend 5 6 18 109.65750 -0.00130
36 Bend 6 5 17 115.44745 -0.00196
37 Bend 6 7 19 107.97649 0.00143
38 Bend 6 8 9 116.62300 -0.00255
39 Bend 6 8 11 122.11249 -0.00081
40 Bend 7 6 8 111.54999 -0.00020
41 Bend 7 6 18 104.46288 0.00223
42 Bend 8 6 18 110.15980 -0.00033
43 Bend 8 9 10 117.39792 -0.00005
44 Bend 8 11 12 124.38589 0.00001
45 Bend 8 11 14 120.88999 0.00270
46 Bend 9 8 11 121.00895 0.00338
47 Bend 9 10 20 105.87370 0.00012
48 Bend 9 10 21 111.51807 -0.00006
49 Bend 9 10 22 111.78607 0.00015
50 Bend 11 12 13 121.68773 -0.00053
51 Bend 11 14 15 118.65293 0.00277
52 Bend 11 14 16 119.44577 0.00157
53 Bend 12 11 14 114.71723 -0.00272
54 Bend 15 14 16 121.88569 -0.00433
55 Bend 20 10 21 109.20421 -0.00070
56 Bend 20 10 22 108.53241 -0.00010
57 Bend 21 10 22 109.78719 0.00053
58 Torsion 1 2 4 5 0.06032 0.00013
59 Torsion 1 2 4 12 179.63633 0.00002
60 Torsion 2 4 5 6 178.33105 0.00019
61 Torsion 2 4 5 17 -0.56367 -0.00034
62 Torsion 2 4 12 11 -179.41185 0.00041
63 Torsion 2 4 12 13 -2.95594 -0.00020
64 Torsion 3 2 4 5 179.87298 0.00012
65 Torsion 3 2 4 12 -0.55101 0.00000
66 Torsion 4 5 6 7 -122.60009 -0.00027
67 Torsion 4 5 6 8 1.22911 -0.00076
68 Torsion 4 5 6 18 122.99555 -0.00197
69 Torsion 4 12 11 8 0.80291 -0.00038
70 Torsion 4 12 11 14 179.85211 -0.00080
71 Torsion 5 4 12 11 0.13779 0.00030
72 Torsion 5 4 12 13 176.59370 -0.00030
73 Torsion 5 6 7 19 111.29567 0.00119
74 Torsion 5 6 8 9 -174.58678 0.00023
75 Torsion 5 6 8 11 -0.34269 0.00068
76 Torsion 6 5 4 12 -1.20793 0.00032
77 Torsion 6 8 9 10 -39.09140 0.00260
78 Torsion 6 8 11 12 -0.66404 -0.00013
79 Torsion 6 8 11 14 -179.65759 0.00036
80 Torsion 7 6 5 17 56.35935 0.00027
81 Torsion 7 6 8 9 -51.59100 -0.00042
82 Torsion 7 6 8 11 122.65309 0.00004
83 Torsion 8 6 5 17 -179.81144 -0.00022
84 Torsion 8 6 7 19 -12.05389 0.00149
85 Torsion 8 9 10 20 -162.99750 0.00053
86 Torsion 8 9 10 21 78.33577 0.00133
87 Torsion 8 9 10 22 -44.99469 0.00057
88 Torsion 8 11 12 13 -175.69569 0.00022
89 Torsion 8 11 14 15 145.18174 -0.00005
90 Torsion 8 11 14 16 -36.22797 0.00023
91 Torsion 9 8 6 18 63.94227 0.00201
92 Torsion 9 8 11 12 173.33144 -0.00000
93 Torsion 9 8 11 14 -5.66211 0.00049
94 Torsion 10 9 8 11 146.59659 0.00240
95 Torsion 11 8 6 18 -121.81364 0.00247
96 Torsion 12 4 5 17 179.89735 -0.00021
97 Torsion 12 11 14 15 -33.90392 0.00038
98 Torsion 12 11 14 16 144.68637 0.00067
99 Torsion 13 12 11 14 3.35351 -0.00020
100 Torsion 17 5 6 18 -58.04501 -0.00143
101 Torsion 18 6 7 19 -131.03547 0.00066
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 : 5.40625E-07
Largest S eigenvalue : 8.10705E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.41D-07 8.66D-07 1.45D-06 4.53D-06 6.29D-06 8.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 277.2
Time prior to 1st pass: 277.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8833034313 -1.86D+03 5.77D-04 3.51D-02 286.8
d= 0,ls=0.0,diis 2 -831.8881353406 -4.83D-03 1.08D-04 1.50D-03 296.5
d= 0,ls=0.0,diis 3 -831.8878977569 2.38D-04 7.71D-05 4.09D-03 306.1
d= 0,ls=0.0,diis 4 -831.8882964924 -3.99D-04 2.31D-05 5.84D-05 315.8
d= 0,ls=0.0,diis 5 -831.8882968549 -3.63D-07 1.34D-05 5.14D-05 325.4
d= 0,ls=0.0,diis 6 -831.8883032712 -6.42D-06 3.67D-06 4.55D-06 335.1
d= 0,ls=0.0,diis 7 -831.8883037072 -4.36D-07 1.34D-06 5.41D-07 344.7
Total DFT energy = -831.888303707165
One electron energy = -3188.306301664345
Coulomb energy = 1437.730316566040
Exchange-Corr. energy = -106.103429870315
Nuclear repulsion energy = 1024.791111261454
Numeric. integr. density = 111.999952874705
Total iterative time = 67.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.003181D+01
MO Center= 6.7D-01, 1.1D+00, 2.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.565177 12 C s 321 0.452468 12 C s
Vector 16 Occ=2.000000D+00 E=-1.102280D+00
MO Center= -4.5D-01, 1.2D+00, -2.4D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.390723 14 N s 393 0.267757 15 O s
422 0.268647 16 O s 368 0.163854 14 N s
397 0.154172 15 O s 426 0.154250 16 O s
Vector 17 Occ=2.000000D+00 E=-1.094916D+00
MO Center= 1.9D+00, 1.4D+00, 2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391167 2 N s 6 0.267346 1 O s
64 0.268424 3 O s 10 0.157001 1 O s
68 0.156974 3 O s
Vector 18 Occ=2.000000D+00 E=-9.484506D-01
MO Center= -1.3D+00, -1.4D+00, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.486814 9 O s 242 0.315875 9 O s
234 -0.163612 9 O s
Vector 19 Occ=2.000000D+00 E=-9.279704D-01
MO Center= -4.9D-01, 1.1D+00, -2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.357268 16 O s 393 0.350957 15 O s
426 -0.247171 16 O s 397 0.244069 15 O s
366 0.180636 14 N py
Vector 20 Occ=2.000000D+00 E=-9.213290D-01
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358145 1 O s 64 -0.357688 3 O s
10 0.266038 1 O s 68 -0.265813 3 O s
37 -0.156603 2 N py
Vector 21 Occ=2.000000D+00 E=-8.809460D-01
MO Center= -1.6D+00, -1.7D+00, 1.2D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.501235 7 O s 184 0.361404 7 O s
176 -0.170893 7 O s 151 0.161111 6 C s
Vector 22 Occ=2.000000D+00 E=-7.449605D-01
MO Center= 2.5D-01, 3.1D-01, 8.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.262094 11 C s 93 0.236277 4 C s
325 0.210342 12 C s
Vector 23 Occ=2.000000D+00 E=-6.904695D-01
MO Center= 4.4D-01, 5.0D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.257209 4 C s 296 -0.228223 11 C s
Vector 24 Occ=2.000000D+00 E=-6.388006D-01
MO Center= -3.3D-01, -6.9D-01, -2.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.277021 6 C s 209 0.201424 8 C s
122 0.152799 5 C s
Vector 25 Occ=2.000000D+00 E=-6.076965D-01
MO Center= -7.4D-01, -1.6D+00, -5.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.336762 10 C s
Vector 26 Occ=2.000000D+00 E=-5.715419D-01
MO Center= 3.3D-01, 6.5D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.288117 12 C s 364 -0.225967 14 N s
422 0.152254 16 O s
Vector 27 Occ=2.000000D+00 E=-5.350300D-01
MO Center= 7.1D-02, -6.0D-01, 3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.240730 5 C s 209 -0.218744 8 C s
35 -0.197559 2 N s 267 -0.176652 10 C s
238 0.159352 9 O s
Vector 28 Occ=2.000000D+00 E=-4.967404D-01
MO Center= -2.4D-01, -5.4D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.238734 6 C s 325 0.169386 12 C s
Vector 29 Occ=2.000000D+00 E=-4.584520D-01
MO Center= 1.0D-01, 5.9D-01, -6.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.201965 14 N s 426 -0.202133 16 O s
422 -0.190015 16 O s 397 -0.174659 15 O s
393 -0.166166 15 O s 10 0.153148 1 O s
35 -0.152287 2 N s
Vector 30 Occ=2.000000D+00 E=-4.409127D-01
MO Center= 7.4D-01, 8.9D-01, 4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.176963 1 O s 68 0.168580 3 O s
6 0.162651 1 O s 64 0.152998 3 O s
35 -0.150132 2 N s
Vector 31 Occ=2.000000D+00 E=-4.169460D-01
MO Center= -4.5D-01, 1.9D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.244080 14 N px 361 0.160738 14 N px
369 0.154869 14 N px
Vector 32 Occ=2.000000D+00 E=-4.053736D-01
MO Center= -1.9D-01, -4.9D-01, -4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.146471 9 O py
Vector 33 Occ=2.000000D+00 E=-4.029336D-01
MO Center= 1.7D+00, 1.2D+00, 2.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.285421 2 N px 32 0.187050 2 N px
40 0.177218 2 N px 7 0.152500 1 O px
Vector 34 Occ=2.000000D+00 E=-3.986703D-01
MO Center= -2.6D-01, 9.1D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217802 16 O s 397 -0.183754 15 O s
422 0.179284 16 O s 395 -0.162504 15 O py
425 -0.161923 16 O pz 366 0.158974 14 N py
393 -0.151231 15 O s
Vector 35 Occ=2.000000D+00 E=-3.893859D-01
MO Center= -1.8D-01, 4.7D-02, 8.5D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.126322 14 N py 397 -0.122917 15 O s
181 0.114309 7 O px
Vector 36 Occ=2.000000D+00 E=-3.884931D-01
MO Center= 1.2D+00, 1.2D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.207838 1 O s 68 -0.191983 3 O s
9 0.172724 1 O pz 6 0.167913 1 O s
66 -0.157499 3 O py 64 -0.154937 3 O s
38 -0.154015 2 N pz
Vector 37 Occ=2.000000D+00 E=-3.660446D-01
MO Center= -1.2D-01, -3.4D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188478 4 C s
Vector 38 Occ=2.000000D+00 E=-3.593559D-01
MO Center= -1.2D+00, -1.9D+00, -9.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.184781 10 C px
Vector 39 Occ=2.000000D+00 E=-3.503768D-01
MO Center= -6.6D-01, -1.1D+00, -4.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.176001 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.244915D-01
MO Center= -6.0D-01, -1.5D+00, 3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.177899 6 C px 181 -0.168911 7 O px
Vector 41 Occ=2.000000D+00 E=-3.129892D-01
MO Center= -5.6D-01, -1.2D+00, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.162109 10 C pz
Vector 42 Occ=2.000000D+00 E=-2.916071D-01
MO Center= 1.5D-02, -2.8D-01, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.149719 8 C s 327 0.148067 12 C py
Vector 43 Occ=2.000000D+00 E=-2.676643D-01
MO Center= 1.6D-01, -4.1D-01, 9.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.179400 5 C pz 447 0.161056 17 H s
Vector 44 Occ=2.000000D+00 E=-2.559913D-01
MO Center= -1.1D+00, -1.5D+00, -5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.171309 7 O pz 239 0.170282 9 O px
Vector 45 Occ=2.000000D+00 E=-2.305426D-01
MO Center= -9.6D-01, -1.0D+00, 2.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.210359 6 C s 183 0.172661 7 O pz
182 -0.165357 7 O py 187 0.154816 7 O pz
Vector 46 Occ=2.000000D+00 E=-2.165866D-01
MO Center= -4.5D-01, -5.2D-01, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.133170 16 O py 428 0.123922 16 O py
Vector 47 Occ=2.000000D+00 E=-2.049617D-01
MO Center= -2.5D-01, 1.8D-01, -9.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.143207 16 O pz 239 0.135885 9 O px
241 -0.134994 9 O pz 396 0.135407 15 O pz
243 0.131493 9 O px 326 -0.129453 12 C px
Vector 48 Occ=2.000000D+00 E=-1.947494D-01
MO Center= -6.2D-02, 1.2D+00, -1.7D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.282816 16 O px 427 0.257138 16 O px
394 -0.255148 15 O px 307 -0.236953 11 C pz
398 -0.233738 15 O px 372 -0.214848 14 N s
419 0.194524 16 O px 390 -0.175182 15 O px
Vector 49 Occ=2.000000D+00 E=-1.910149D-01
MO Center= 2.0D+00, 1.5D+00, 2.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.273346 3 O px 69 0.249121 3 O px
7 -0.241190 1 O px 11 -0.219829 1 O px
61 0.188005 3 O px 3 -0.165517 1 O px
Vector 50 Occ=2.000000D+00 E=-1.895908D-01
MO Center= 1.3D+00, 1.3D+00, 1.3D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.225393 3 O pz 71 0.213917 3 O pz
63 0.157635 3 O pz 7 0.155324 1 O px
Vector 51 Occ=2.000000D+00 E=-1.817306D-01
MO Center= -3.5D-01, 1.1D+00, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.321489 15 O pz 400 0.299500 15 O pz
392 0.224060 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.690885D-01
MO Center= 1.3D+00, 8.3D-01, 2.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.271067 1 O py 12 0.249093 1 O py
67 -0.225050 3 O pz 71 -0.204828 3 O pz
4 0.189314 1 O py 7 0.167879 1 O px
11 0.159936 1 O px 63 -0.156301 3 O pz
Vector 53 Occ=2.000000D+00 E=-1.667413D-01
MO Center= -6.2D-01, -8.7D-02, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.266590 16 O py 428 0.241317 16 O py
420 0.186185 16 O py 241 -0.184586 9 O pz
245 -0.174664 9 O pz 425 -0.160244 16 O pz
429 -0.159951 16 O pz
Vector 54 Occ=2.000000D+00 E=-1.582387D-01
MO Center= -6.5D-01, -9.9D-01, 1.4D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.263905 7 O py 186 0.246489 7 O py
187 0.211078 7 O pz 183 0.209969 7 O pz
178 0.183171 7 O py 67 -0.154351 3 O pz
Vector 55 Occ=2.000000D+00 E=-1.278219D-01
MO Center= -4.1D-02, -9.6D-02, -2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.170426 11 C px 301 0.154033 11 C px
94 -0.150516 4 C px
Vector 56 Occ=2.000000D+00 E=-3.295598D-02
MO Center= 3.2D-02, -3.5D-01, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.199353 5 C px 330 -0.194321 12 C px
326 -0.185940 12 C px 123 0.166674 5 C px
214 0.164968 8 C px 210 0.163139 8 C px
458 -0.162105 18 H s
Vector 57 Occ=0.000000D+00 E= 3.555735D-02
MO Center= 6.7D-01, 7.2D-01, 4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.247885 10 C s 369 0.225830 14 N px
40 -0.220129 2 N px 459 0.201570 18 H s
365 0.193333 14 N px 36 -0.192075 2 N px
499 -0.187913 22 H s 161 0.179490 6 C py
214 -0.164355 8 C px 398 -0.153614 15 O px
Vector 58 Occ=0.000000D+00 E= 3.754478D-02
MO Center= 4.8D-01, 1.2D+00, -4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.311376 14 N px 365 0.267181 14 N px
40 0.209370 2 N px 427 -0.209698 16 O px
398 -0.202147 15 O px 423 -0.187567 16 O px
36 0.181639 2 N px 394 -0.180179 15 O px
361 0.178455 14 N px 335 0.163664 12 C py
Vector 59 Occ=0.000000D+00 E= 7.927242D-02
MO Center= -1.7D+00, -4.1D+00, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.374844 10 C s 479 -2.276947 20 H s
489 -1.535188 21 H s 499 -1.446152 22 H s
220 1.335441 8 C pz 246 -0.966804 9 O s
307 -0.949676 11 C pz 372 -0.922005 14 N s
271 0.915105 10 C s 161 -0.832046 6 C py
Vector 60 Occ=0.000000D+00 E= 1.042683D-01
MO Center= -2.2D+00, -2.1D+00, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.047577 10 C s 219 2.374258 8 C py
469 2.296309 19 H s 459 -2.174325 18 H s
499 -2.048266 22 H s 160 1.900641 6 C px
479 1.620119 20 H s 218 1.304777 8 C px
278 1.173548 10 C pz 161 -1.135844 6 C py
Vector 61 Occ=0.000000D+00 E= 1.056066D-01
MO Center= -6.1D-01, -2.6D+00, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 -3.094242 20 H s 449 2.871563 17 H s
459 2.795317 18 H s 133 -1.891913 5 C pz
275 1.596938 10 C s 161 1.447592 6 C py
130 -1.439058 5 C s 159 -1.204417 6 C s
278 -1.186824 10 C pz 217 -1.117055 8 C s
Vector 62 Occ=0.000000D+00 E= 1.173977D-01
MO Center= -3.6D-01, -7.5D-01, -9.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.946652 13 H s 335 -3.411833 12 C py
489 -3.199739 21 H s 372 -2.704421 14 N s
307 -2.576317 11 C pz 43 -2.145642 2 N s
306 1.972973 11 C py 479 1.684804 20 H s
499 1.434333 22 H s 278 1.248813 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.257235D-01
MO Center= -2.9D-02, -2.4D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.071384 17 H s 133 -4.122625 5 C pz
499 -3.786999 22 H s 479 3.623822 20 H s
130 -1.817497 5 C s 276 1.726367 10 C px
336 -1.609701 12 C pz 278 1.589590 10 C pz
104 1.575919 4 C pz 220 -1.580627 8 C pz
Vector 64 Occ=0.000000D+00 E= 1.286702D-01
MO Center= 2.0D-01, 3.0D-01, -4.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 6.492438 13 H s 335 -5.448633 12 C py
219 -3.956986 8 C py 275 -3.654455 10 C s
489 3.383361 21 H s 449 -3.151640 17 H s
133 2.350022 5 C pz 278 -2.008010 10 C pz
132 -1.977753 5 C py 334 -1.798993 12 C px
Vector 65 Occ=0.000000D+00 E= 1.414440D-01
MO Center= -2.1D-01, -1.9D+00, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.884349 18 H s 449 -3.881116 17 H s
161 3.626156 6 C py 275 3.039079 10 C s
499 -2.942406 22 H s 133 2.635932 5 C pz
132 -1.889145 5 C py 307 -1.885771 11 C pz
43 1.856112 2 N s 479 1.833629 20 H s
Vector 66 Occ=0.000000D+00 E= 1.435389D-01
MO Center= -1.4D-01, -8.7D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.703296 18 H s 161 2.796826 6 C py
499 -2.060186 22 H s 275 1.527092 10 C s
246 -1.142852 9 O s 306 1.116914 11 C py
220 -0.979084 8 C pz 102 0.949681 4 C px
335 -0.948480 12 C py 489 0.922768 21 H s
Vector 67 Occ=0.000000D+00 E= 1.604913D-01
MO Center= -4.2D-01, -1.6D+00, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 5.919467 11 C pz 459 5.336852 18 H s
449 -4.908966 17 H s 489 -4.566166 21 H s
372 4.224915 14 N s 220 -3.419385 8 C pz
479 3.256757 20 H s 43 -2.920226 2 N s
161 2.805035 6 C py 499 -2.676155 22 H s
Vector 68 Occ=0.000000D+00 E= 1.611534D-01
MO Center= 4.6D-01, -2.3D-01, 8.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.712720 2 N s 104 -4.475847 4 C pz
102 -3.735161 4 C px 103 -3.337436 4 C py
352 2.668748 13 H s 372 2.597926 14 N s
489 -2.521401 21 H s 159 -1.778579 6 C s
217 -1.663341 8 C s 304 -1.573366 11 C s
Vector 69 Occ=0.000000D+00 E= 1.725477D-01
MO Center= -6.7D-01, 1.0D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.223074 14 N s 307 4.160304 11 C pz
306 -2.704356 11 C py 275 2.564565 10 C s
352 2.504004 13 H s 277 2.476923 10 C py
220 2.150123 8 C pz 43 2.102334 2 N s
72 -2.106605 3 O s 161 -1.951618 6 C py
Vector 70 Occ=0.000000D+00 E= 1.797372D-01
MO Center= -7.5D-01, -1.3D+00, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.536528 2 N s 499 4.144068 22 H s
307 3.347038 11 C pz 372 2.914684 14 N s
276 -2.829893 10 C px 220 -2.693182 8 C pz
275 -2.631219 10 C s 102 -2.536983 4 C px
352 2.499381 13 H s 218 -2.367511 8 C px
Vector 71 Occ=0.000000D+00 E= 1.849423D-01
MO Center= -2.6D-01, -2.5D-02, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.592839 6 C py 459 3.247584 18 H s
218 2.404633 8 C px 275 -2.257814 10 C s
43 -1.985236 2 N s 160 -1.978090 6 C px
246 1.734469 9 O s 306 1.718440 11 C py
14 1.422898 1 O s 219 -1.401059 8 C py
Vector 72 Occ=0.000000D+00 E= 1.943628D-01
MO Center= -1.5D+00, -1.6D+00, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.785179 8 C py 372 5.316993 14 N s
160 4.607099 6 C px 479 3.882913 20 H s
159 -3.488700 6 C s 217 -3.376447 8 C s
246 3.353524 9 O s 278 3.244688 10 C pz
188 3.179352 7 O s 277 2.727436 10 C py
Vector 73 Occ=0.000000D+00 E= 1.968991D-01
MO Center= -4.6D-01, -1.5D+00, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.534254 10 C s 219 4.886036 8 C py
220 4.345166 8 C pz 43 4.040389 2 N s
489 -3.364053 21 H s 161 -3.111441 6 C py
352 -3.112228 13 H s 218 2.870760 8 C px
335 2.568524 12 C py 334 2.550957 12 C px
Vector 74 Occ=0.000000D+00 E= 2.011142D-01
MO Center= 2.5D-01, -4.6D-01, 8.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.033638 10 C s 43 -4.223384 2 N s
372 -3.458758 14 N s 219 3.367786 8 C py
218 3.168512 8 C px 220 2.930572 8 C pz
14 2.446403 1 O s 459 -2.099568 18 H s
430 1.960617 16 O s 160 1.904592 6 C px
Vector 75 Occ=0.000000D+00 E= 2.092526D-01
MO Center= -2.9D-01, -2.5D-03, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.810689 2 N s 275 -4.584091 10 C s
102 -3.085914 4 C px 220 -2.565369 8 C pz
489 2.573179 21 H s 218 -2.534835 8 C px
72 -2.477701 3 O s 161 -2.406582 6 C py
401 2.153145 15 O s 334 2.069253 12 C px
Vector 76 Occ=0.000000D+00 E= 2.133022D-01
MO Center= -1.2D-01, -1.4D+00, -9.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 4.835915 10 C pz 479 4.360514 20 H s
489 -3.743808 21 H s 219 3.374693 8 C py
372 -2.891981 14 N s 499 2.836619 22 H s
459 -2.508182 18 H s 162 2.103155 6 C pz
352 -2.033144 13 H s 335 1.928573 12 C py
Vector 77 Occ=0.000000D+00 E= 2.228695D-01
MO Center= -1.5D-01, -1.6D+00, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 5.601621 20 H s 459 -4.808458 18 H s
275 4.608026 10 C s 276 4.544179 10 C px
278 4.560666 10 C pz 219 4.385070 8 C py
160 3.927309 6 C px 449 3.579067 17 H s
499 -3.384645 22 H s 133 -2.478780 5 C pz
Vector 78 Occ=0.000000D+00 E= 2.237765D-01
MO Center= 2.3D-01, -1.6D+00, 7.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.378142 10 C s 449 5.414635 17 H s
133 -5.310084 5 C pz 459 4.719265 18 H s
217 -2.972781 8 C s 130 -2.901400 5 C s
372 -2.580191 14 N s 159 -2.564065 6 C s
161 2.508032 6 C py 306 2.445174 11 C py
Vector 79 Occ=0.000000D+00 E= 2.290728D-01
MO Center= -2.9D-01, 2.6D-01, -7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.678102 10 C s 219 6.391652 8 C py
401 6.108097 15 O s 372 -5.754768 14 N s
307 -4.416677 11 C pz 217 -3.921256 8 C s
374 -3.870894 14 N py 336 3.003468 12 C pz
335 2.969330 12 C py 220 2.951535 8 C pz
Vector 80 Occ=0.000000D+00 E= 2.329093D-01
MO Center= 2.3D-01, 3.3D-01, 7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -4.278111 12 C pz 305 3.988243 11 C px
307 3.900748 11 C pz 459 3.527631 18 H s
104 3.476294 4 C pz 218 -3.380884 8 C px
275 -3.338722 10 C s 372 3.329015 14 N s
72 2.884900 3 O s 161 1.763759 6 C py
Vector 81 Occ=0.000000D+00 E= 2.345808D-01
MO Center= 8.3D-01, -4.7D-01, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.722129 2 N s 275 -5.775403 10 C s
104 -5.550713 4 C pz 162 -5.194214 6 C pz
102 -5.157624 4 C px 307 -4.898398 11 C pz
14 -4.763786 1 O s 133 4.545821 5 C pz
372 -4.414480 14 N s 459 4.296901 18 H s
Vector 82 Occ=0.000000D+00 E= 2.367721D-01
MO Center= 1.4D-01, 4.0D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.031840 12 C py 352 -7.184854 13 H s
43 5.859492 2 N s 104 -4.600363 4 C pz
372 -4.119138 14 N s 103 -3.732107 4 C py
132 3.589849 5 C py 334 3.328270 12 C px
275 -3.032735 10 C s 14 -3.009759 1 O s
Vector 83 Occ=0.000000D+00 E= 2.431648D-01
MO Center= -4.1D-01, -5.4D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.947645 14 N s 307 7.757104 11 C pz
430 -5.097174 16 O s 459 5.027836 18 H s
161 4.972580 6 C py 220 -4.635942 8 C pz
219 -4.249556 8 C py 14 3.940298 1 O s
336 -3.846274 12 C pz 102 3.323000 4 C px
Vector 84 Occ=0.000000D+00 E= 2.465925D-01
MO Center= -2.1D-01, -1.0D+00, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.353198 10 C s 133 6.271816 5 C pz
335 -5.834437 12 C py 449 -4.921825 17 H s
161 -4.822341 6 C py 352 4.612066 13 H s
479 -4.424706 20 H s 499 3.829755 22 H s
162 -3.747668 6 C pz 278 -3.698680 10 C pz
Vector 85 Occ=0.000000D+00 E= 2.525571D-01
MO Center= 4.9D-01, 9.9D-02, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.510925 14 N s 307 7.137031 11 C pz
352 -6.283257 13 H s 335 5.826567 12 C py
336 -4.938675 12 C pz 218 4.753540 8 C px
430 -4.541829 16 O s 131 4.423302 5 C px
334 3.806596 12 C px 275 3.351121 10 C s
Vector 86 Occ=0.000000D+00 E= 2.620002D-01
MO Center= -8.7D-01, -9.1D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.046978 14 N s 307 8.743545 11 C pz
218 -7.902954 8 C px 43 -6.736115 2 N s
220 -6.572326 8 C pz 160 6.121412 6 C px
306 -5.874160 11 C py 305 5.321896 11 C px
336 -4.595320 12 C pz 104 4.511279 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.644695D-01
MO Center= 4.9D-02, -1.5D+00, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.375546 10 C s 459 8.284827 18 H s
449 -8.152203 17 H s 133 7.826227 5 C pz
43 6.744247 2 N s 161 5.676520 6 C py
219 5.144840 8 C py 430 4.938363 16 O s
499 -4.719663 22 H s 14 -4.055208 1 O s
Vector 88 Occ=0.000000D+00 E= 2.674207D-01
MO Center= -5.8D-02, -2.0D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 6.073494 14 N py 430 5.410264 16 O s
401 -5.373850 15 O s 305 5.012900 11 C px
307 -4.923198 11 C pz 72 -4.606816 3 O s
335 4.542960 12 C py 103 -4.482995 4 C py
306 -4.364532 11 C py 218 -4.288824 8 C px
Vector 89 Occ=0.000000D+00 E= 2.706150D-01
MO Center= 3.2D-01, 5.9D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.274260 14 N s 14 -5.150808 1 O s
104 -4.958276 4 C pz 430 -4.671891 16 O s
133 4.084648 5 C pz 43 3.723488 2 N s
46 3.688910 2 N pz 336 3.597258 12 C pz
72 3.276528 3 O s 449 -3.250605 17 H s
Vector 90 Occ=0.000000D+00 E= 2.731480D-01
MO Center= 2.5D-01, -1.1D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.132085 2 N s 102 -7.969245 4 C px
220 -5.852802 8 C pz 305 -5.734675 11 C px
103 -5.638602 4 C py 275 -4.462488 10 C s
14 -4.297055 1 O s 334 4.301908 12 C px
161 -3.698742 6 C py 131 3.506102 5 C px
Vector 91 Occ=0.000000D+00 E= 2.809386D-01
MO Center= 2.7D-01, -2.6D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.018882 2 N s 104 -9.321658 4 C pz
336 6.454706 12 C pz 133 6.281139 5 C pz
220 5.704177 8 C pz 14 -5.525178 1 O s
162 -5.490751 6 C pz 372 5.357039 14 N s
102 -5.099134 4 C px 334 4.522362 12 C px
Vector 92 Occ=0.000000D+00 E= 2.831034D-01
MO Center= 7.0D-01, 6.0D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.710400 2 N s 72 -9.106362 3 O s
103 -7.563576 4 C py 336 -7.336832 12 C pz
335 6.733371 12 C py 45 6.674361 2 N py
307 6.491039 11 C pz 161 -6.349247 6 C py
132 6.049603 5 C py 219 6.045931 8 C py
Vector 93 Occ=0.000000D+00 E= 2.921747D-01
MO Center= -4.6D-01, -1.7D+00, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.282852 6 C px 372 3.230581 14 N s
219 -3.160700 8 C py 430 -3.113634 16 O s
14 -2.761695 1 O s 374 -2.533045 14 N py
131 -2.460679 5 C px 352 -2.326088 13 H s
46 2.284167 2 N pz 306 2.271178 11 C py
Vector 94 Occ=0.000000D+00 E= 3.006392D-01
MO Center= -3.7D-01, -4.2D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.090607 14 N s 306 -10.837267 11 C py
307 9.955188 11 C pz 219 6.768924 8 C py
401 -6.715685 15 O s 374 6.545327 14 N py
130 -4.770851 5 C s 220 -4.676983 8 C pz
162 3.880978 6 C pz 159 -3.798275 6 C s
Vector 95 Occ=0.000000D+00 E= 3.050807D-01
MO Center= 4.3D-01, -2.0D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.213585 2 N s 372 6.347530 14 N s
275 4.498462 10 C s 159 -4.106642 6 C s
217 -4.119639 8 C s 304 -3.777837 11 C s
14 -3.649154 1 O s 104 -3.575506 4 C pz
307 3.539403 11 C pz 335 -3.403405 12 C py
Vector 96 Occ=0.000000D+00 E= 3.091139D-01
MO Center= 1.7D-01, 3.1D-02, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.448298 14 N s 43 10.659701 2 N s
307 10.491924 11 C pz 220 -9.052782 8 C pz
219 -7.662555 8 C py 102 -5.596474 4 C px
275 -4.570280 10 C s 104 -4.229195 4 C pz
304 -4.077724 11 C s 72 -3.849832 3 O s
Vector 97 Occ=0.000000D+00 E= 3.133890D-01
MO Center= -3.2D-01, -1.4D+00, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.365189 2 N s 219 -9.471725 8 C py
104 -7.794088 4 C pz 275 -6.553971 10 C s
307 -6.352596 11 C pz 103 -6.054418 4 C py
218 -6.019383 8 C px 306 5.747246 11 C py
278 -5.544648 10 C pz 102 -5.052467 4 C px
Vector 98 Occ=0.000000D+00 E= 3.174594D-01
MO Center= 3.2D-01, 3.1D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.791147 11 C pz 372 12.176181 14 N s
43 -10.461821 2 N s 336 -8.001190 12 C pz
102 7.613727 4 C px 104 7.335755 4 C pz
430 -5.728666 16 O s 14 5.047934 1 O s
334 -4.566314 12 C px 375 -4.181249 14 N pz
Vector 99 Occ=0.000000D+00 E= 3.194782D-01
MO Center= 1.9D-01, 4.4D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.371469 11 C pz 336 -8.529401 12 C pz
372 8.230339 14 N s 14 7.028745 1 O s
104 6.552192 4 C pz 46 -6.428065 2 N pz
161 -5.344677 6 C py 45 5.168889 2 N py
43 -4.771719 2 N s 132 4.106990 5 C py
Vector 100 Occ=0.000000D+00 E= 3.323063D-01
MO Center= 2.6D-01, 5.7D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -8.139506 14 N s 43 7.666881 2 N s
220 -5.813341 8 C pz 102 -4.643265 4 C px
160 -4.343765 6 C px 219 -3.894632 8 C py
305 -3.684288 11 C px 133 -3.097821 5 C pz
104 -2.903278 4 C pz 306 2.685496 11 C py
Vector 101 Occ=0.000000D+00 E= 3.360447D-01
MO Center= -3.4D-01, -1.8D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.377885 2 N s 372 -7.704139 14 N s
219 6.985860 8 C py 307 -4.661478 11 C pz
103 -4.271845 4 C py 104 -4.027227 4 C pz
218 3.815439 8 C px 275 3.615109 10 C s
305 -3.563702 11 C px 246 3.393068 9 O s
Vector 102 Occ=0.000000D+00 E= 3.405568D-01
MO Center= 2.8D-01, -1.9D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.362462 10 C s 43 -8.892252 2 N s
220 8.559500 8 C pz 219 8.269335 8 C py
307 -6.065678 11 C pz 218 5.298177 8 C px
335 3.867637 12 C py 336 3.772410 12 C pz
352 -3.550601 13 H s 72 3.464063 3 O s
Vector 103 Occ=0.000000D+00 E= 3.478156D-01
MO Center= -2.0D-01, 3.1D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.746910 10 C s 372 8.595766 14 N s
220 7.891064 8 C pz 45 -6.613286 2 N py
132 -6.523034 5 C py 336 5.830095 12 C pz
219 5.325820 8 C py 14 -5.256759 1 O s
161 5.148653 6 C py 72 4.535267 3 O s
Vector 104 Occ=0.000000D+00 E= 3.576408D-01
MO Center= -2.6D-01, 2.1D-01, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.696654 2 N s 220 5.673923 8 C pz
219 5.214200 8 C py 217 -4.435551 8 C s
218 4.081583 8 C px 275 4.022942 10 C s
102 -3.860258 4 C px 161 -3.529398 6 C py
374 -3.412898 14 N py 333 -2.983052 12 C s
Vector 105 Occ=0.000000D+00 E= 3.619372D-01
MO Center= -9.2D-02, -8.1D-02, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.164664 14 N s 306 -6.090568 11 C py
219 5.653248 8 C py 305 5.188570 11 C px
133 3.525814 5 C pz 275 3.337655 10 C s
220 3.204879 8 C pz 213 -3.188364 8 C s
218 -3.025416 8 C px 188 2.931563 7 O s
Vector 106 Occ=0.000000D+00 E= 3.678172D-01
MO Center= 1.5D-01, -6.7D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.414667 10 C s 278 4.554159 10 C pz
43 -4.119846 2 N s 155 3.833504 6 C s
271 3.524436 10 C s 133 -3.142481 5 C pz
276 3.095662 10 C px 459 -3.102751 18 H s
458 -2.966120 18 H s 498 -2.925268 22 H s
Vector 107 Occ=0.000000D+00 E= 3.732791D-01
MO Center= -2.2D-02, -3.9D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.291846 11 C pz 220 -11.075015 8 C pz
275 -10.398784 10 C s 372 10.266205 14 N s
219 -9.189244 8 C py 336 -8.685698 12 C pz
162 6.143725 6 C pz 430 -4.887855 16 O s
161 4.603963 6 C py 218 -4.227027 8 C px
Vector 108 Occ=0.000000D+00 E= 3.782436D-01
MO Center= -6.6D-01, -1.0D+00, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.242955 10 C s 162 6.608653 6 C pz
307 6.119596 11 C pz 133 -5.276560 5 C pz
220 -5.177836 8 C pz 336 -4.655272 12 C pz
219 4.599438 8 C py 278 4.573236 10 C pz
159 -4.191419 6 C s 217 -3.898281 8 C s
Vector 109 Occ=0.000000D+00 E= 3.798822D-01
MO Center= 3.9D-01, 1.1D-02, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.431986 10 C s 307 4.201685 11 C pz
213 -3.663862 8 C s 161 -3.597689 6 C py
133 3.520485 5 C pz 271 3.142879 10 C s
336 -2.734584 12 C pz 45 2.533986 2 N py
335 -2.430411 12 C py 498 -2.323289 22 H s
Vector 110 Occ=0.000000D+00 E= 3.881379D-01
MO Center= 1.2D-01, 4.1D-02, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.010385 12 C pz 133 -6.364796 5 C pz
275 -5.578878 10 C s 449 5.240029 17 H s
307 -5.111472 11 C pz 220 -4.862585 8 C pz
104 -4.585272 4 C pz 102 -3.923943 4 C px
219 -3.821050 8 C py 14 -3.702428 1 O s
Vector 111 Occ=0.000000D+00 E= 3.932016D-01
MO Center= 3.2D-01, 1.3D-02, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.499414 4 C pz 160 7.228475 6 C px
133 -6.906714 5 C pz 102 6.578899 4 C px
336 -6.442576 12 C pz 131 -5.680338 5 C px
305 5.514399 11 C px 218 -5.440846 8 C px
103 5.246768 4 C py 271 -4.854858 10 C s
Vector 112 Occ=0.000000D+00 E= 4.020146D-01
MO Center= -3.7D-02, 5.2D-02, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.667721 6 C py 275 -5.129475 10 C s
220 -4.941229 8 C pz 372 4.186229 14 N s
219 -4.160156 8 C py 104 -3.893716 4 C pz
459 3.671451 18 H s 335 3.631072 12 C py
218 -3.603100 8 C px 46 2.731006 2 N pz
Vector 113 Occ=0.000000D+00 E= 4.025739D-01
MO Center= 2.6D-02, 1.3D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.017088 8 C py 335 8.035958 12 C py
374 6.606640 14 N py 306 -5.970667 11 C py
161 -5.888799 6 C py 352 -5.565180 13 H s
372 -5.592838 14 N s 459 -4.765187 18 H s
430 4.330441 16 O s 334 4.239390 12 C px
Vector 114 Occ=0.000000D+00 E= 4.057618D-01
MO Center= -8.5D-02, 3.3D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.263660 10 C s 336 -6.206310 12 C pz
305 5.301989 11 C px 372 -4.971090 14 N s
219 4.332448 8 C py 46 -4.251467 2 N pz
373 -4.071035 14 N px 335 3.774085 12 C py
307 3.602917 11 C pz 104 3.569199 4 C pz
Vector 115 Occ=0.000000D+00 E= 4.150574D-01
MO Center= 4.0D-01, 4.4D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.793894 12 C py 46 6.459971 2 N pz
14 -5.866570 1 O s 45 -5.649876 2 N py
72 5.515648 3 O s 219 5.243395 8 C py
352 -4.629555 13 H s 161 -4.403076 6 C py
334 4.391279 12 C px 275 4.332605 10 C s
Vector 116 Occ=0.000000D+00 E= 4.200358D-01
MO Center= 1.0D-01, -1.4D-01, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.666984 2 N py 275 7.665198 10 C s
133 -6.490138 5 C pz 14 5.984380 1 O s
374 -5.587027 14 N py 72 -5.029352 3 O s
336 -5.047057 12 C pz 46 -4.852286 2 N pz
132 4.736359 5 C py 372 4.314147 14 N s
Vector 117 Occ=0.000000D+00 E= 4.224441D-01
MO Center= -2.2D-02, -1.6D-01, 3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.812054 6 C py 132 8.375916 5 C py
307 8.348024 11 C pz 372 6.932458 14 N s
336 -6.777403 12 C pz 335 6.683600 12 C py
306 -6.451766 11 C py 459 -6.254208 18 H s
275 -5.886004 10 C s 45 5.480165 2 N py
Vector 118 Occ=0.000000D+00 E= 4.263192D-01
MO Center= -2.0D-01, -9.0D-02, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.341865 11 C pz 335 -5.844878 12 C py
275 -5.721373 10 C s 220 -5.159458 8 C pz
219 -4.398214 8 C py 161 -4.256107 6 C py
126 3.687910 5 C s 352 3.544916 13 H s
217 2.840044 8 C s 155 -2.730444 6 C s
Vector 119 Occ=0.000000D+00 E= 4.314943D-01
MO Center= -1.7D-01, 1.3D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 6.134777 14 N pz 430 4.683471 16 O s
374 4.492061 14 N py 401 -4.327673 15 O s
307 -4.046133 11 C pz 335 3.803038 12 C py
218 3.533432 8 C px 213 3.445525 8 C s
219 3.414608 8 C py 43 -3.154060 2 N s
Vector 120 Occ=0.000000D+00 E= 4.376978D-01
MO Center= -8.0D-01, -1.2D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 8.378858 8 C px 275 8.280982 10 C s
305 -7.571711 11 C px 306 6.619767 11 C py
372 -6.324074 14 N s 334 5.347372 12 C px
336 4.642840 12 C pz 374 -4.250153 14 N py
401 4.042370 15 O s 46 3.936756 2 N pz
Vector 121 Occ=0.000000D+00 E= 4.407950D-01
MO Center= 3.4D-01, 3.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.801770 8 C py 336 7.795827 12 C pz
307 -6.980381 11 C pz 104 -6.543734 4 C pz
103 -5.321274 4 C py 220 5.294499 8 C pz
133 5.171019 5 C pz 271 -4.668347 10 C s
44 -4.096553 2 N px 246 3.995549 9 O s
Vector 122 Occ=0.000000D+00 E= 4.438157D-01
MO Center= -6.4D-02, 5.2D-01, -1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -6.913925 12 C pz 307 6.822526 11 C pz
305 6.739603 11 C px 219 5.880134 8 C py
375 -5.787739 14 N pz 306 -4.756086 11 C py
246 4.701787 9 O s 373 -4.403038 14 N px
374 4.285070 14 N py 300 4.071823 11 C s
Vector 123 Occ=0.000000D+00 E= 4.501304D-01
MO Center= -1.2D+00, -1.2D+00, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.241885 9 O s 219 5.636935 8 C py
218 5.455808 8 C px 271 -4.128290 10 C s
188 -3.943648 7 O s 155 3.738686 6 C s
375 -3.587081 14 N pz 430 -3.535299 16 O s
374 -3.373928 14 N py 97 -3.319160 4 C s
Vector 124 Occ=0.000000D+00 E= 4.528724D-01
MO Center= -4.9D-02, -5.8D-03, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.907696 12 C pz 307 -7.316496 11 C pz
219 6.846391 8 C py 218 5.201627 8 C px
334 5.158940 12 C px 375 4.914061 14 N pz
104 -4.650248 4 C pz 305 -4.596779 11 C px
335 4.412953 12 C py 374 4.386883 14 N py
Vector 125 Occ=0.000000D+00 E= 4.587021D-01
MO Center= 4.5D-01, 5.7D-01, 8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.155706 8 C py 43 7.632581 2 N s
275 7.502113 10 C s 335 7.380366 12 C py
102 7.214879 4 C px 372 -6.762155 14 N s
336 -6.473132 12 C pz 104 5.562398 4 C pz
329 5.371197 12 C s 352 -4.950291 13 H s
Vector 126 Occ=0.000000D+00 E= 4.617149D-01
MO Center= 1.3D-01, -3.9D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.584132 6 C py 275 7.301700 10 C s
103 6.798229 4 C py 132 -6.672633 5 C py
219 6.697236 8 C py 45 -6.538768 2 N py
220 5.995046 8 C pz 218 5.101160 8 C px
459 4.422083 18 H s 133 3.791968 5 C pz
Vector 127 Occ=0.000000D+00 E= 4.716570D-01
MO Center= -3.2D-01, -2.4D-02, -1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 11.486312 14 N py 401 -9.274343 15 O s
336 7.198072 12 C pz 220 -6.835005 8 C pz
219 6.745221 8 C py 162 6.371436 6 C pz
306 -6.265541 11 C py 373 5.433949 14 N px
159 -5.238405 6 C s 43 -4.965068 2 N s
Vector 128 Occ=0.000000D+00 E= 4.753327D-01
MO Center= -3.1D-01, -2.5D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.323921 8 C pz 188 -6.609446 7 O s
160 -6.153597 6 C px 159 4.820859 6 C s
307 -4.649772 11 C pz 46 -4.496070 2 N pz
217 4.415888 8 C s 219 -4.200740 8 C py
132 -3.852703 5 C py 300 3.868314 11 C s
Vector 129 Occ=0.000000D+00 E= 4.800298D-01
MO Center= 3.4D-01, 1.0D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.545601 14 N s 72 7.173295 3 O s
43 -6.173732 2 N s 102 6.193454 4 C px
131 -6.129096 5 C px 46 5.938993 2 N pz
133 -5.854606 5 C pz 336 5.086903 12 C pz
45 -4.983056 2 N py 307 -4.551837 11 C pz
Vector 130 Occ=0.000000D+00 E= 4.841929D-01
MO Center= 1.2D-01, 2.9D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.468607 14 N s 430 -5.822721 16 O s
155 -4.720580 6 C s 102 -3.833847 4 C px
449 3.848335 17 H s 46 3.712947 2 N pz
161 -3.348113 6 C py 300 3.312400 11 C s
188 3.231406 7 O s 104 -3.136604 4 C pz
Vector 131 Occ=0.000000D+00 E= 4.951595D-01
MO Center= -5.5D-01, 2.6D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 20.476486 14 N s 401 -8.314627 15 O s
43 6.397173 2 N s 14 -5.882173 1 O s
161 5.800993 6 C py 459 5.782962 18 H s
430 -5.311467 16 O s 246 -4.736552 9 O s
213 4.701400 8 C s 188 -4.676584 7 O s
Vector 132 Occ=0.000000D+00 E= 4.965957D-01
MO Center= -3.8D-01, -1.9D-01, 2.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -14.063232 12 C pz 307 13.473935 11 C pz
220 -9.650085 8 C pz 104 9.256021 4 C pz
162 7.900831 6 C pz 246 -7.799725 9 O s
102 7.738388 4 C px 334 -7.109194 12 C px
46 -6.745104 2 N pz 14 6.451624 1 O s
Vector 133 Occ=0.000000D+00 E= 4.995462D-01
MO Center= -4.7D-01, 2.5D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.714265 2 N s 72 -6.898045 3 O s
219 6.907654 8 C py 133 6.769107 5 C pz
307 6.534915 11 C pz 375 -6.508225 14 N pz
218 5.993877 8 C px 372 6.008377 14 N s
401 -5.203488 15 O s 335 5.013828 12 C py
Vector 134 Occ=0.000000D+00 E= 5.060551D-01
MO Center= -1.4D-01, 1.6D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.509004 14 N s 307 10.816929 11 C pz
219 -8.099555 8 C py 430 -7.579177 16 O s
220 -7.249093 8 C pz 246 -5.849711 9 O s
401 -5.738869 15 O s 336 -5.642548 12 C pz
43 5.505060 2 N s 188 5.279413 7 O s
center of mass
--------------
x = 0.04770584 y = 0.09966742 z = 0.02353129
moments of inertia (a.u.)
------------------
4619.899252975689 -1034.423432048650 -1204.124873066015
-1034.423432048650 4028.367889496119 -212.728078955769
-1204.124873066015 -212.728078955769 3065.110783433229
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.654192 -0.500050 -0.500050 0.345908
1 0 1 0 -1.493596 -0.261494 -0.261494 -0.970608
1 0 0 1 -0.813945 -1.101681 -1.101681 1.389418
2 2 0 0 -75.145616 -360.551334 -360.551334 645.957052
2 1 1 0 -6.919703 -278.937455 -278.937455 550.955207
2 1 0 1 -8.820935 -311.559249 -311.559249 614.297564
2 0 2 0 -78.106594 -536.300156 -536.300156 994.493718
2 0 1 1 3.498218 -60.280337 -60.280337 124.058893
2 0 0 2 -94.297350 -761.324864 -761.324864 1428.352379
Line search:
step= 1.00 grad=-4.8D-03 hess= 2.3D-03 energy= -831.888304 mode=accept
new step= 1.00 predicted energy= -831.888304
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.00107623 0.72658410 3.28721215
2 N 7.0000 1.75956727 1.25549108 2.19546830
3 O 8.0000 2.18895837 2.37071225 1.87831057
4 C 6.0000 0.92686075 0.51832456 1.23517544
5 C 6.0000 0.46360678 -0.72392334 1.60641934
6 C 6.0000 -0.42589489 -1.54944876 0.73372713
7 O 8.0000 -1.70221222 -1.87438530 1.42482918
8 C 6.0000 -0.66074901 -0.84332124 -0.57079272
9 O 8.0000 -1.54599810 -1.41620283 -1.46210167
10 C 6.0000 -1.48130225 -2.82314530 -1.63744846
11 C 6.0000 -0.12821266 0.40227092 -0.85161356
12 C 6.0000 0.66945015 1.14725815 0.02247067
13 H 1.0000 1.00706172 2.13347498 -0.21398631
14 N 7.0000 -0.40099205 1.03536007 -2.15015483
15 O 8.0000 -0.52580737 2.26359060 -2.17241310
16 O 8.0000 -0.46748697 0.32387487 -3.15510032
17 H 1.0000 0.70998232 -1.13682578 2.56871738
18 H 1.0000 0.00532306 -2.54535616 0.56147790
19 H 1.0000 -2.39685259 -1.37156483 0.98690475
20 H 1.0000 -2.02355689 -3.02692473 -2.55857482
21 H 1.0000 -1.94752831 -3.35642705 -0.80561242
22 H 1.0000 -0.45220218 -3.16743763 -1.75439406
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1024.7911112615
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3459075838 -0.9706078416 1.3894177411
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 : 5.40625E-07
Largest S eigenvalue : 8.10705E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.41D-07 8.66D-07 1.45D-06 4.53D-06 6.29D-06 8.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 345.3
Time prior to 1st pass: 345.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8883037559 -1.86D+03 1.33D-06 1.10D-07 354.9
d= 0,ls=0.0,diis 2 -831.8883036951 6.08D-08 3.65D-06 7.16D-07 364.6
Total DFT energy = -831.888303695051
One electron energy = -3188.306994655954
Coulomb energy = 1437.730932916926
Exchange-Corr. energy = -106.103353217477
Nuclear repulsion energy = 1024.791111261454
Numeric. integr. density = 111.999952875176
Total iterative time = 19.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.003173D+01
MO Center= 6.7D-01, 1.1D+00, 2.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.565177 12 C s 321 0.452468 12 C s
Vector 16 Occ=2.000000D+00 E=-1.102264D+00
MO Center= -4.5D-01, 1.2D+00, -2.4D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.390717 14 N s 393 0.267959 15 O s
422 0.268454 16 O s 368 0.163852 14 N s
397 0.154307 15 O s 426 0.154123 16 O s
Vector 17 Occ=2.000000D+00 E=-1.094918D+00
MO Center= 1.9D+00, 1.4D+00, 2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391167 2 N s 6 0.267355 1 O s
64 0.268415 3 O s 10 0.157008 1 O s
68 0.156967 3 O s
Vector 18 Occ=2.000000D+00 E=-9.484307D-01
MO Center= -1.3D+00, -1.4D+00, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.486774 9 O s 242 0.315845 9 O s
234 -0.163599 9 O s
Vector 19 Occ=2.000000D+00 E=-9.279550D-01
MO Center= -4.9D-01, 1.1D+00, -2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.357317 16 O s 393 0.350881 15 O s
426 -0.247192 16 O s 397 0.244034 15 O s
366 0.180616 14 N py
Vector 20 Occ=2.000000D+00 E=-9.213313D-01
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358138 1 O s 64 -0.357695 3 O s
10 0.266036 1 O s 68 -0.265817 3 O s
37 -0.156604 2 N py
Vector 21 Occ=2.000000D+00 E=-8.809668D-01
MO Center= -1.6D+00, -1.7D+00, 1.2D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.501229 7 O s 184 0.361398 7 O s
176 -0.170890 7 O s 151 0.161109 6 C s
Vector 22 Occ=2.000000D+00 E=-7.449519D-01
MO Center= 2.5D-01, 3.1D-01, 8.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.262009 11 C s 93 0.236348 4 C s
325 0.210306 12 C s
Vector 23 Occ=2.000000D+00 E=-6.904642D-01
MO Center= 4.4D-01, 5.0D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.257134 4 C s 296 -0.228303 11 C s
Vector 24 Occ=2.000000D+00 E=-6.388080D-01
MO Center= -3.3D-01, -6.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.277093 6 C s 209 0.201340 8 C s
122 0.152876 5 C s
Vector 25 Occ=2.000000D+00 E=-6.076917D-01
MO Center= -7.4D-01, -1.6D+00, -5.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.336821 10 C s
Vector 26 Occ=2.000000D+00 E=-5.715253D-01
MO Center= 3.3D-01, 6.5D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.288100 12 C s 364 -0.225996 14 N s
422 0.152246 16 O s
Vector 27 Occ=2.000000D+00 E=-5.350414D-01
MO Center= 7.1D-02, -6.0D-01, 3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.240740 5 C s 209 -0.218701 8 C s
35 -0.197589 2 N s 267 -0.176648 10 C s
238 0.159349 9 O s
Vector 28 Occ=2.000000D+00 E=-4.967476D-01
MO Center= -2.4D-01, -5.4D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.238699 6 C s 325 0.169420 12 C s
Vector 29 Occ=2.000000D+00 E=-4.584419D-01
MO Center= 1.0D-01, 5.9D-01, -6.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.201954 14 N s 426 -0.201879 16 O s
422 -0.189806 16 O s 397 -0.174872 15 O s
393 -0.166338 15 O s 10 0.153171 1 O s
35 -0.152308 2 N s
Vector 30 Occ=2.000000D+00 E=-4.409124D-01
MO Center= 7.4D-01, 8.9D-01, 4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.176976 1 O s 68 0.168554 3 O s
6 0.162659 1 O s 64 0.152979 3 O s
35 -0.150119 2 N s
Vector 31 Occ=2.000000D+00 E=-4.169342D-01
MO Center= -4.5D-01, 2.0D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.244066 14 N px 361 0.160729 14 N px
369 0.154856 14 N px
Vector 32 Occ=2.000000D+00 E=-4.053622D-01
MO Center= -1.9D-01, -4.9D-01, -4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.146490 9 O py
Vector 33 Occ=2.000000D+00 E=-4.029352D-01
MO Center= 1.7D+00, 1.2D+00, 2.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.285438 2 N px 32 0.187061 2 N px
40 0.177211 2 N px 7 0.152496 1 O px
Vector 34 Occ=2.000000D+00 E=-3.986540D-01
MO Center= -2.5D-01, 9.1D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218122 16 O s 397 -0.183550 15 O s
422 0.179567 16 O s 395 -0.162457 15 O py
425 -0.162024 16 O pz 366 0.159017 14 N py
393 -0.151044 15 O s
Vector 35 Occ=2.000000D+00 E=-3.893982D-01
MO Center= -2.0D-01, 3.8D-02, -2.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.127583 14 N py 397 -0.124019 15 O s
Vector 36 Occ=2.000000D+00 E=-3.884960D-01
MO Center= 1.2D+00, 1.2D+00, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.208825 1 O s 68 -0.193191 3 O s
9 0.173539 1 O pz 6 0.168666 1 O s
66 -0.158433 3 O py 64 -0.155876 3 O s
38 -0.154368 2 N pz 37 0.150086 2 N py
Vector 37 Occ=2.000000D+00 E=-3.660437D-01
MO Center= -1.2D-01, -3.4D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188535 4 C s
Vector 38 Occ=2.000000D+00 E=-3.593476D-01
MO Center= -1.2D+00, -1.9D+00, -9.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.184828 10 C px
Vector 39 Occ=2.000000D+00 E=-3.503708D-01
MO Center= -6.6D-01, -1.1D+00, -4.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.175977 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.245025D-01
MO Center= -6.1D-01, -1.5D+00, 3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.177897 6 C px 181 -0.168913 7 O px
Vector 41 Occ=2.000000D+00 E=-3.129861D-01
MO Center= -5.6D-01, -1.2D+00, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.162215 10 C pz
Vector 42 Occ=2.000000D+00 E=-2.916099D-01
MO Center= 1.5D-02, -2.8D-01, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.149754 8 C s 327 0.148071 12 C py
Vector 43 Occ=2.000000D+00 E=-2.676816D-01
MO Center= 1.6D-01, -4.1D-01, 9.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.179365 5 C pz 447 0.160993 17 H s
Vector 44 Occ=2.000000D+00 E=-2.559872D-01
MO Center= -1.1D+00, -1.5D+00, -5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.171301 7 O pz 239 0.170214 9 O px
Vector 45 Occ=2.000000D+00 E=-2.305427D-01
MO Center= -9.6D-01, -1.0D+00, 2.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.210340 6 C s 183 0.172640 7 O pz
182 -0.165392 7 O py 187 0.154796 7 O pz
Vector 46 Occ=2.000000D+00 E=-2.165664D-01
MO Center= -4.5D-01, -5.2D-01, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.132892 16 O py 428 0.123672 16 O py
Vector 47 Occ=2.000000D+00 E=-2.049527D-01
MO Center= -2.5D-01, 1.8D-01, -9.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.143196 16 O pz 239 0.135859 9 O px
396 0.135844 15 O pz 241 -0.135104 9 O pz
243 0.131467 9 O px 326 -0.129250 12 C px
Vector 48 Occ=2.000000D+00 E=-1.947399D-01
MO Center= -6.1D-02, 1.2D+00, -1.7D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.282645 16 O px 427 0.256975 16 O px
394 -0.254940 15 O px 307 -0.236834 11 C pz
398 -0.233548 15 O px 372 -0.214846 14 N s
419 0.194404 16 O px 390 -0.175041 15 O px
Vector 49 Occ=2.000000D+00 E=-1.910175D-01
MO Center= 2.0D+00, 1.5D+00, 2.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.273298 3 O px 69 0.249078 3 O px
7 -0.241235 1 O px 11 -0.219872 1 O px
61 0.187971 3 O px 3 -0.165549 1 O px
Vector 50 Occ=2.000000D+00 E=-1.895929D-01
MO Center= 1.3D+00, 1.3D+00, 1.3D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.225273 3 O pz 71 0.213803 3 O pz
63 0.157551 3 O pz 7 0.155254 1 O px
Vector 51 Occ=2.000000D+00 E=-1.817834D-01
MO Center= -3.5D-01, 1.1D+00, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.321336 15 O pz 400 0.299338 15 O pz
392 0.223952 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.690860D-01
MO Center= 1.3D+00, 8.3D-01, 2.0D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.271527 1 O py 12 0.249492 1 O py
67 -0.225649 3 O pz 71 -0.205380 3 O pz
4 0.189638 1 O py 7 0.168065 1 O px
11 0.160101 1 O px 63 -0.156721 3 O pz
Vector 53 Occ=2.000000D+00 E=-1.666915D-01
MO Center= -6.3D-01, -8.9D-02, -1.8D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.267586 16 O py 428 0.242292 16 O py
420 0.186877 16 O py 241 -0.184701 9 O pz
245 -0.174822 9 O pz 425 -0.161164 16 O pz
429 -0.160817 16 O pz
Vector 54 Occ=2.000000D+00 E=-1.582572D-01
MO Center= -6.5D-01, -9.9D-01, 1.4D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.263806 7 O py 186 0.246399 7 O py
187 0.211014 7 O pz 183 0.209911 7 O pz
178 0.183103 7 O py 67 -0.154525 3 O pz
Vector 55 Occ=2.000000D+00 E=-1.278225D-01
MO Center= -4.2D-02, -9.6D-02, -2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.170432 11 C px 301 0.154040 11 C px
94 -0.150477 4 C px
Vector 56 Occ=2.000000D+00 E=-3.296129D-02
MO Center= 3.2D-02, -3.5D-01, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.199368 5 C px 330 -0.194292 12 C px
326 -0.185916 12 C px 123 0.166687 5 C px
214 0.164961 8 C px 210 0.163135 8 C px
458 -0.162110 18 H s
Vector 57 Occ=0.000000D+00 E= 3.555486D-02
MO Center= 6.7D-01, 7.2D-01, 4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248077 10 C s 369 0.224602 14 N px
40 -0.220930 2 N px 459 0.201633 18 H s
36 -0.192772 2 N px 365 0.192275 14 N px
499 -0.187577 22 H s 161 0.179738 6 C py
214 -0.164170 8 C px 398 -0.152759 15 O px
Vector 58 Occ=0.000000D+00 E= 3.755559D-02
MO Center= 4.8D-01, 1.2D+00, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.312267 14 N px 365 0.267937 14 N px
427 -0.210363 16 O px 40 0.208507 2 N px
398 -0.202667 15 O px 423 -0.188156 16 O px
36 0.180884 2 N px 394 -0.180648 15 O px
361 0.178960 14 N px 335 0.163991 12 C py
Vector 59 Occ=0.000000D+00 E= 7.927673D-02
MO Center= -1.7D+00, -4.1D+00, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.374975 10 C s 479 -2.276583 20 H s
489 -1.535389 21 H s 499 -1.446077 22 H s
220 1.335733 8 C pz 246 -0.966823 9 O s
307 -0.949889 11 C pz 372 -0.922184 14 N s
271 0.915112 10 C s 161 -0.832254 6 C py
Vector 60 Occ=0.000000D+00 E= 1.042683D-01
MO Center= -2.2D+00, -2.1D+00, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.048295 10 C s 219 2.374045 8 C py
469 2.296979 19 H s 459 -2.172842 18 H s
499 -2.047752 22 H s 160 1.900465 6 C px
479 1.617337 20 H s 218 1.305014 8 C px
278 1.172370 10 C pz 161 -1.135195 6 C py
Vector 61 Occ=0.000000D+00 E= 1.056049D-01
MO Center= -6.1D-01, -2.6D+00, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 -3.094583 20 H s 449 2.872590 17 H s
459 2.796845 18 H s 133 -1.892733 5 C pz
275 1.596547 10 C s 161 1.448358 6 C py
130 -1.438959 5 C s 159 -1.204084 6 C s
278 -1.187069 10 C pz 217 -1.116772 8 C s
Vector 62 Occ=0.000000D+00 E= 1.174008D-01
MO Center= -3.6D-01, -7.5D-01, -9.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.948442 13 H s 335 -3.413202 12 C py
489 -3.199350 21 H s 372 -2.703161 14 N s
307 -2.574983 11 C pz 43 -2.146155 2 N s
306 1.972726 11 C py 479 1.685749 20 H s
499 1.433588 22 H s 278 1.248923 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.257233D-01
MO Center= -2.9D-02, -2.4D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.073691 17 H s 133 -4.124174 5 C pz
499 -3.785770 22 H s 479 3.624921 20 H s
130 -1.817342 5 C s 276 1.726388 10 C px
336 -1.610463 12 C pz 278 1.590786 10 C pz
104 1.575236 4 C pz 220 -1.579887 8 C pz
Vector 64 Occ=0.000000D+00 E= 1.286699D-01
MO Center= 1.9D-01, 3.0D-01, -4.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 6.491268 13 H s 335 -5.447186 12 C py
219 -3.956679 8 C py 275 -3.653567 10 C s
489 3.384634 21 H s 449 -3.148090 17 H s
133 2.347173 5 C pz 278 -2.007291 10 C pz
132 -1.976908 5 C py 334 -1.799223 12 C px
Vector 65 Occ=0.000000D+00 E= 1.414450D-01
MO Center= -2.1D-01, -1.9D+00, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.885834 18 H s 449 -3.880666 17 H s
161 3.627144 6 C py 275 3.040717 10 C s
499 -2.943656 22 H s 133 2.635404 5 C pz
132 -1.889119 5 C py 307 -1.885200 11 C pz
43 1.855636 2 N s 479 1.835146 20 H s
Vector 66 Occ=0.000000D+00 E= 1.435413D-01
MO Center= -1.4D-01, -8.7D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.701703 18 H s 161 2.795671 6 C py
499 -2.059697 22 H s 275 1.526794 10 C s
246 -1.142645 9 O s 306 1.116724 11 C py
220 -0.979045 8 C pz 102 0.949976 4 C px
335 -0.948154 12 C py 489 0.922741 21 H s
Vector 67 Occ=0.000000D+00 E= 1.604945D-01
MO Center= -4.1D-01, -1.6D+00, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 5.920339 11 C pz 459 5.332540 18 H s
449 -4.908612 17 H s 489 -4.556968 21 H s
372 4.216297 14 N s 220 -3.414281 8 C pz
479 3.253398 20 H s 43 -2.943722 2 N s
161 2.810006 6 C py 499 -2.673651 22 H s
Vector 68 Occ=0.000000D+00 E= 1.611502D-01
MO Center= 4.6D-01, -2.4D-01, 8.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.703027 2 N s 104 -4.467540 4 C pz
102 -3.729322 4 C px 103 -3.333414 4 C py
352 2.671498 13 H s 372 2.612018 14 N s
489 -2.536841 21 H s 159 -1.784222 6 C s
217 -1.662427 8 C s 304 -1.576016 11 C s
Vector 69 Occ=0.000000D+00 E= 1.725494D-01
MO Center= -6.8D-01, 1.0D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.222858 14 N s 307 4.160159 11 C pz
306 -2.704430 11 C py 275 2.564362 10 C s
352 2.503625 13 H s 277 2.476922 10 C py
220 2.150508 8 C pz 43 2.102505 2 N s
72 -2.106646 3 O s 161 -1.951531 6 C py
Vector 70 Occ=0.000000D+00 E= 1.797412D-01
MO Center= -7.5D-01, -1.3D+00, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.535468 2 N s 499 4.141970 22 H s
307 3.349164 11 C pz 372 2.916218 14 N s
276 -2.829199 10 C px 220 -2.693761 8 C pz
275 -2.629699 10 C s 102 -2.536268 4 C px
352 2.499434 13 H s 218 -2.366547 8 C px
Vector 71 Occ=0.000000D+00 E= 1.849436D-01
MO Center= -2.6D-01, -2.5D-02, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.593866 6 C py 459 3.248635 18 H s
218 2.405159 8 C px 275 -2.257996 10 C s
43 -1.987801 2 N s 160 -1.978718 6 C px
246 1.734626 9 O s 306 1.719812 11 C py
14 1.423137 1 O s 219 -1.401508 8 C py
Vector 72 Occ=0.000000D+00 E= 1.943653D-01
MO Center= -1.5D+00, -1.6D+00, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.786535 8 C py 372 5.314824 14 N s
160 4.607945 6 C px 479 3.882772 20 H s
159 -3.489002 6 C s 217 -3.377085 8 C s
246 3.353687 9 O s 278 3.244463 10 C pz
188 3.179863 7 O s 277 2.727806 10 C py
Vector 73 Occ=0.000000D+00 E= 1.969020D-01
MO Center= -4.6D-01, -1.5D+00, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.532559 10 C s 219 4.886939 8 C py
220 4.345290 8 C pz 43 4.041528 2 N s
489 -3.363143 21 H s 161 -3.112846 6 C py
352 -3.112385 13 H s 218 2.870943 8 C px
335 2.568529 12 C py 334 2.551496 12 C px
Vector 74 Occ=0.000000D+00 E= 2.011120D-01
MO Center= 2.5D-01, -4.6D-01, 8.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.030588 10 C s 43 -4.224716 2 N s
372 -3.460911 14 N s 219 3.363548 8 C py
218 3.166270 8 C px 220 2.929501 8 C pz
14 2.447848 1 O s 459 -2.099816 18 H s
430 1.961203 16 O s 160 1.902348 6 C px
Vector 75 Occ=0.000000D+00 E= 2.092514D-01
MO Center= -2.9D-01, -1.7D-03, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.809853 2 N s 275 -4.589617 10 C s
102 -3.084600 4 C px 220 -2.565758 8 C pz
489 2.569706 21 H s 218 -2.536036 8 C px
72 -2.478347 3 O s 161 -2.406572 6 C py
401 2.154654 15 O s 334 2.069090 12 C px
Vector 76 Occ=0.000000D+00 E= 2.133056D-01
MO Center= -1.2D-01, -1.4D+00, -9.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 4.835278 10 C pz 479 4.357722 20 H s
489 -3.746872 21 H s 219 3.371212 8 C py
372 -2.889159 14 N s 499 2.839004 22 H s
459 -2.501802 18 H s 162 2.103925 6 C pz
352 -2.032291 13 H s 335 1.926544 12 C py
Vector 77 Occ=0.000000D+00 E= 2.228692D-01
MO Center= -1.5D-01, -1.6D+00, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 5.601536 20 H s 459 -4.805462 18 H s
275 4.613903 10 C s 276 4.544219 10 C px
278 4.562234 10 C pz 219 4.387403 8 C py
160 3.927986 6 C px 449 3.585677 17 H s
499 -3.385353 22 H s 133 -2.484764 5 C pz
Vector 78 Occ=0.000000D+00 E= 2.237699D-01
MO Center= 2.3D-01, -1.6D+00, 7.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.376124 10 C s 449 5.414121 17 H s
133 -5.310409 5 C pz 459 4.724056 18 H s
217 -2.970627 8 C s 130 -2.900209 5 C s
372 -2.579151 14 N s 159 -2.562483 6 C s
161 2.509881 6 C py 306 2.445890 11 C py
Vector 79 Occ=0.000000D+00 E= 2.290729D-01
MO Center= -2.9D-01, 2.6D-01, -7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.676525 10 C s 219 6.391279 8 C py
401 6.107952 15 O s 372 -5.758582 14 N s
307 -4.422357 11 C pz 217 -3.920941 8 C s
374 -3.870086 14 N py 336 3.007006 12 C pz
220 2.954348 8 C pz 335 2.968076 12 C py
Vector 80 Occ=0.000000D+00 E= 2.329056D-01
MO Center= 2.3D-01, 3.3D-01, 7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -4.279248 12 C pz 305 3.988946 11 C px
307 3.904485 11 C pz 459 3.527813 18 H s
104 3.477570 4 C pz 218 -3.381397 8 C px
275 -3.338066 10 C s 372 3.335227 14 N s
72 2.884226 3 O s 161 1.764746 6 C py
Vector 81 Occ=0.000000D+00 E= 2.345832D-01
MO Center= 8.3D-01, -4.7D-01, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.721135 2 N s 275 -5.780797 10 C s
104 -5.549512 4 C pz 162 -5.194532 6 C pz
102 -5.157823 4 C px 307 -4.897447 11 C pz
14 -4.764471 1 O s 133 4.545772 5 C pz
372 -4.413968 14 N s 459 4.297385 18 H s
Vector 82 Occ=0.000000D+00 E= 2.367750D-01
MO Center= 1.4D-01, 4.0D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.035438 12 C py 352 -7.187762 13 H s
43 5.859869 2 N s 104 -4.599964 4 C pz
372 -4.118336 14 N s 103 -3.732504 4 C py
132 3.590098 5 C py 334 3.328387 12 C px
275 -3.031015 10 C s 14 -3.010580 1 O s
Vector 83 Occ=0.000000D+00 E= 2.431645D-01
MO Center= -4.0D-01, -5.4D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.941202 14 N s 307 7.749890 11 C pz
430 -5.094646 16 O s 459 5.029399 18 H s
161 4.973672 6 C py 220 -4.633275 8 C pz
219 -4.245290 8 C py 14 3.939790 1 O s
336 -3.841467 12 C pz 102 3.322801 4 C px
Vector 84 Occ=0.000000D+00 E= 2.465925D-01
MO Center= -2.1D-01, -1.0D+00, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.352266 10 C s 133 6.270739 5 C pz
335 -5.831562 12 C py 449 -4.921985 17 H s
161 -4.820651 6 C py 352 4.609825 13 H s
479 -4.425094 20 H s 499 3.829757 22 H s
162 -3.745245 6 C pz 278 -3.698508 10 C pz
Vector 85 Occ=0.000000D+00 E= 2.525582D-01
MO Center= 4.9D-01, 9.9D-02, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.512092 14 N s 307 7.138191 11 C pz
352 -6.283187 13 H s 335 5.826565 12 C py
336 -4.939789 12 C pz 218 4.753412 8 C px
430 -4.540384 16 O s 131 4.423169 5 C px
334 3.806285 12 C px 275 3.353132 10 C s
Vector 86 Occ=0.000000D+00 E= 2.619987D-01
MO Center= -8.7D-01, -9.1D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.051529 14 N s 307 8.745382 11 C pz
218 -7.904970 8 C px 43 -6.740184 2 N s
220 -6.572233 8 C pz 160 6.121929 6 C px
306 -5.875352 11 C py 305 5.320757 11 C px
336 -4.598497 12 C pz 104 4.513894 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.644680D-01
MO Center= 5.0D-02, -1.5D+00, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.375036 10 C s 459 8.283518 18 H s
449 -8.152157 17 H s 133 7.824725 5 C pz
43 6.737464 2 N s 161 5.675624 6 C py
219 5.142006 8 C py 430 4.935207 16 O s
499 -4.722985 22 H s 14 -4.059844 1 O s
Vector 88 Occ=0.000000D+00 E= 2.674223D-01
MO Center= -5.8D-02, -2.0D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 6.075758 14 N py 430 5.414701 16 O s
401 -5.374548 15 O s 305 5.012403 11 C px
307 -4.926529 11 C pz 72 -4.607363 3 O s
335 4.541371 12 C py 103 -4.483233 4 C py
306 -4.362756 11 C py 218 -4.287642 8 C px
Vector 89 Occ=0.000000D+00 E= 2.706173D-01
MO Center= 3.2D-01, 6.0D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.276345 14 N s 14 -5.145933 1 O s
104 -4.954388 4 C pz 430 -4.675099 16 O s
133 4.079469 5 C pz 43 3.714317 2 N s
46 3.686646 2 N pz 336 3.596219 12 C pz
72 3.277084 3 O s 449 -3.245199 17 H s
Vector 90 Occ=0.000000D+00 E= 2.731471D-01
MO Center= 2.5D-01, -1.1D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.140340 2 N s 102 -7.969834 4 C px
220 -5.850603 8 C pz 305 -5.732915 11 C px
103 -5.642782 4 C py 275 -4.458955 10 C s
14 -4.300108 1 O s 334 4.301686 12 C px
161 -3.699117 6 C py 131 3.504901 5 C px
Vector 91 Occ=0.000000D+00 E= 2.809374D-01
MO Center= 2.7D-01, -2.6D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.012549 2 N s 104 -9.321520 4 C pz
336 6.457332 12 C pz 133 6.283090 5 C pz
220 5.704523 8 C pz 14 -5.525001 1 O s
162 -5.491907 6 C pz 372 5.356585 14 N s
102 -5.097442 4 C px 334 4.522761 12 C px
Vector 92 Occ=0.000000D+00 E= 2.831034D-01
MO Center= 7.0D-01, 6.0D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.719075 2 N s 72 -9.107104 3 O s
103 -7.564790 4 C py 336 -7.331353 12 C pz
335 6.733590 12 C py 45 6.672783 2 N py
307 6.486067 11 C pz 161 -6.348420 6 C py
132 6.046906 5 C py 219 6.047906 8 C py
Vector 93 Occ=0.000000D+00 E= 2.921785D-01
MO Center= -4.6D-01, -1.7D+00, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.282600 6 C px 372 3.229865 14 N s
219 -3.161468 8 C py 430 -3.115156 16 O s
14 -2.761554 1 O s 374 -2.535154 14 N py
131 -2.460708 5 C px 352 -2.326206 13 H s
46 2.283973 2 N pz 306 2.273054 11 C py
Vector 94 Occ=0.000000D+00 E= 3.006363D-01
MO Center= -3.7D-01, -4.2D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.093780 14 N s 306 -10.835623 11 C py
307 9.956428 11 C pz 219 6.765407 8 C py
401 -6.715967 15 O s 374 6.544465 14 N py
130 -4.771449 5 C s 220 -4.678570 8 C pz
162 3.881171 6 C pz 159 -3.799331 6 C s
Vector 95 Occ=0.000000D+00 E= 3.050785D-01
MO Center= 4.3D-01, -2.0D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.214273 2 N s 372 6.328894 14 N s
275 4.501859 10 C s 159 -4.102889 6 C s
217 -4.121024 8 C s 304 -3.774212 11 C s
14 -3.652239 1 O s 104 -3.579501 4 C pz
307 3.521143 11 C pz 335 -3.400367 12 C py
Vector 96 Occ=0.000000D+00 E= 3.091177D-01
MO Center= 1.7D-01, 3.1D-02, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.449492 14 N s 43 10.661471 2 N s
307 10.492463 11 C pz 220 -9.055084 8 C pz
219 -7.664062 8 C py 102 -5.596770 4 C px
275 -4.567802 10 C s 104 -4.230645 4 C pz
304 -4.080059 11 C s 72 -3.846891 3 O s
Vector 97 Occ=0.000000D+00 E= 3.133905D-01
MO Center= -3.2D-01, -1.4D+00, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.364219 2 N s 219 -9.479013 8 C py
104 -7.793238 4 C pz 275 -6.558305 10 C s
307 -6.347597 11 C pz 103 -6.052452 4 C py
218 -6.021670 8 C px 306 5.750018 11 C py
278 -5.544055 10 C pz 102 -5.051426 4 C px
Vector 98 Occ=0.000000D+00 E= 3.174574D-01
MO Center= 3.2D-01, 3.1D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.794704 11 C pz 372 12.177695 14 N s
43 -10.459455 2 N s 336 -8.003109 12 C pz
102 7.612476 4 C px 104 7.336372 4 C pz
430 -5.728801 16 O s 14 5.047265 1 O s
334 -4.564768 12 C px 375 -4.181952 14 N pz
Vector 99 Occ=0.000000D+00 E= 3.194800D-01
MO Center= 1.9D-01, 4.4D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.375296 11 C pz 336 -8.531311 12 C pz
372 8.233462 14 N s 14 7.028153 1 O s
104 6.549538 4 C pz 46 -6.428599 2 N pz
161 -5.344689 6 C py 45 5.170359 2 N py
43 -4.764372 2 N s 132 4.107604 5 C py
Vector 100 Occ=0.000000D+00 E= 3.323063D-01
MO Center= 2.6D-01, 5.7D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -8.138334 14 N s 43 7.659602 2 N s
220 -5.809831 8 C pz 102 -4.642851 4 C px
160 -4.345211 6 C px 219 -3.893269 8 C py
305 -3.683579 11 C px 133 -3.099903 5 C pz
104 -2.900099 4 C pz 306 2.684770 11 C py
Vector 101 Occ=0.000000D+00 E= 3.360428D-01
MO Center= -3.4D-01, -1.8D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.391683 2 N s 372 -7.713317 14 N s
219 6.975378 8 C py 307 -4.662073 11 C pz
103 -4.275923 4 C py 104 -4.031832 4 C pz
218 3.812682 8 C px 275 3.603101 10 C s
305 -3.567454 11 C px 246 3.390842 9 O s
Vector 102 Occ=0.000000D+00 E= 3.405552D-01
MO Center= 2.8D-01, -1.9D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.363817 10 C s 43 -8.888830 2 N s
220 8.561020 8 C pz 219 8.272052 8 C py
307 -6.065763 11 C pz 218 5.299522 8 C px
335 3.867832 12 C py 336 3.773624 12 C pz
352 -3.549986 13 H s 72 3.464150 3 O s
Vector 103 Occ=0.000000D+00 E= 3.478177D-01
MO Center= -2.0D-01, 3.1D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.744783 10 C s 372 8.595425 14 N s
220 7.889961 8 C pz 45 -6.611536 2 N py
132 -6.522409 5 C py 336 5.826599 12 C pz
219 5.325508 8 C py 14 -5.254839 1 O s
161 5.147916 6 C py 72 4.533318 3 O s
Vector 104 Occ=0.000000D+00 E= 3.576400D-01
MO Center= -2.6D-01, 2.1D-01, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.693205 2 N s 220 5.670707 8 C pz
219 5.211851 8 C py 217 -4.435127 8 C s
218 4.079968 8 C px 275 4.025168 10 C s
102 -3.860149 4 C px 161 -3.529435 6 C py
374 -3.412180 14 N py 333 -2.982725 12 C s
Vector 105 Occ=0.000000D+00 E= 3.619390D-01
MO Center= -9.2D-02, -8.2D-02, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.166721 14 N s 306 -6.092643 11 C py
219 5.653405 8 C py 305 5.188444 11 C px
133 3.529155 5 C pz 275 3.331458 10 C s
220 3.205771 8 C pz 213 -3.189170 8 C s
218 -3.026107 8 C px 188 2.931922 7 O s
Vector 106 Occ=0.000000D+00 E= 3.678139D-01
MO Center= 1.5D-01, -6.6D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.407941 10 C s 278 4.554899 10 C pz
43 -4.125514 2 N s 155 3.834509 6 C s
271 3.522051 10 C s 133 -3.139573 5 C pz
276 3.096186 10 C px 459 -3.103267 18 H s
458 -2.966272 18 H s 498 -2.924131 22 H s
Vector 107 Occ=0.000000D+00 E= 3.732785D-01
MO Center= -2.2D-02, -3.9D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.295328 11 C pz 220 -11.075702 8 C pz
275 -10.411139 10 C s 372 10.269234 14 N s
219 -9.194433 8 C py 336 -8.686869 12 C pz
162 6.138270 6 C pz 430 -4.887665 16 O s
161 4.602047 6 C py 218 -4.230354 8 C px
Vector 108 Occ=0.000000D+00 E= 3.782457D-01
MO Center= -6.6D-01, -1.0D+00, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.231016 10 C s 162 6.616544 6 C pz
307 6.124932 11 C pz 133 -5.283902 5 C pz
220 -5.187537 8 C pz 336 -4.657858 12 C pz
219 4.593451 8 C py 278 4.576498 10 C pz
159 -4.192756 6 C s 217 -3.896067 8 C s
Vector 109 Occ=0.000000D+00 E= 3.798829D-01
MO Center= 3.9D-01, 1.0D-02, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.445013 10 C s 307 4.201233 11 C pz
213 -3.661890 8 C s 161 -3.598492 6 C py
133 3.520349 5 C pz 271 3.146901 10 C s
336 -2.733528 12 C pz 45 2.535321 2 N py
335 -2.430583 12 C py 498 -2.325512 22 H s
Vector 110 Occ=0.000000D+00 E= 3.881370D-01
MO Center= 1.2D-01, 4.1D-02, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.008852 12 C pz 133 -6.365472 5 C pz
275 -5.580547 10 C s 449 5.240438 17 H s
307 -5.109835 11 C pz 220 -4.862105 8 C pz
104 -4.583993 4 C pz 102 -3.922743 4 C px
219 -3.824968 8 C py 14 -3.702948 1 O s
Vector 111 Occ=0.000000D+00 E= 3.931988D-01
MO Center= 3.2D-01, 1.3D-02, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.497472 4 C pz 160 7.227437 6 C px
133 -6.905195 5 C pz 102 6.578053 4 C px
336 -6.442447 12 C pz 131 -5.680035 5 C px
305 5.514156 11 C px 218 -5.442652 8 C px
103 5.246162 4 C py 271 -4.856554 10 C s
Vector 112 Occ=0.000000D+00 E= 4.020173D-01
MO Center= -4.2D-02, 4.5D-02, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.712425 6 C py 275 -5.136474 10 C s
220 -4.938247 8 C pz 219 -4.233105 8 C py
372 4.238716 14 N s 104 -3.900444 4 C pz
459 3.709705 18 H s 218 -3.622984 8 C px
335 3.561803 12 C py 46 2.749964 2 N pz
Vector 113 Occ=0.000000D+00 E= 4.025813D-01
MO Center= 3.1D-02, 1.3D-01, -6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.065514 12 C py 219 7.983586 8 C py
374 6.619712 14 N py 306 -5.983190 11 C py
161 -5.845957 6 C py 352 -5.583052 13 H s
372 -5.557220 14 N s 459 -4.736903 18 H s
430 4.339787 16 O s 334 4.252948 12 C px
Vector 114 Occ=0.000000D+00 E= 4.057658D-01
MO Center= -8.5D-02, 3.3D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.259675 10 C s 336 -6.204604 12 C pz
305 5.306509 11 C px 372 -4.968427 14 N s
219 4.326491 8 C py 46 -4.249001 2 N pz
373 -4.072424 14 N px 335 3.771495 12 C py
307 3.603664 11 C pz 104 3.566068 4 C pz
Vector 115 Occ=0.000000D+00 E= 4.150540D-01
MO Center= 4.0D-01, 4.4D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.796954 12 C py 46 6.458037 2 N pz
14 -5.865324 1 O s 45 -5.649149 2 N py
72 5.514846 3 O s 219 5.246945 8 C py
352 -4.631767 13 H s 161 -4.399355 6 C py
334 4.388381 12 C px 275 4.337860 10 C s
Vector 116 Occ=0.000000D+00 E= 4.200337D-01
MO Center= 1.0D-01, -1.4D-01, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.666156 2 N py 275 7.670694 10 C s
133 -6.489426 5 C pz 14 5.983932 1 O s
374 -5.584773 14 N py 72 -5.028398 3 O s
336 -5.047716 12 C pz 46 -4.852403 2 N pz
132 4.734384 5 C py 372 4.313068 14 N s
Vector 117 Occ=0.000000D+00 E= 4.224458D-01
MO Center= -2.2D-02, -1.6D-01, 3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.807151 6 C py 132 8.378683 5 C py
307 8.351023 11 C pz 372 6.934659 14 N s
336 -6.783227 12 C pz 335 6.686704 12 C py
306 -6.451250 11 C py 459 -6.250944 18 H s
275 -5.881472 10 C s 45 5.483376 2 N py
Vector 118 Occ=0.000000D+00 E= 4.263173D-01
MO Center= -2.0D-01, -8.9D-02, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.344839 11 C pz 335 -5.840546 12 C py
275 -5.718703 10 C s 220 -5.158118 8 C pz
219 -4.395543 8 C py 161 -4.261844 6 C py
126 3.686360 5 C s 352 3.543619 13 H s
217 2.839779 8 C s 155 -2.728444 6 C s
Vector 119 Occ=0.000000D+00 E= 4.314942D-01
MO Center= -1.7D-01, 1.3D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 6.133811 14 N pz 430 4.682528 16 O s
374 4.489606 14 N py 401 -4.325212 15 O s
307 -4.046177 11 C pz 335 3.799613 12 C py
218 3.534167 8 C px 213 3.446659 8 C s
219 3.415112 8 C py 43 -3.154999 2 N s
Vector 120 Occ=0.000000D+00 E= 4.376941D-01
MO Center= -7.9D-01, -1.2D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 8.377573 8 C px 275 8.284398 10 C s
305 -7.572061 11 C px 306 6.615981 11 C py
372 -6.322550 14 N s 334 5.347384 12 C px
336 4.643214 12 C pz 374 -4.252612 14 N py
401 4.045214 15 O s 46 3.936169 2 N pz
Vector 121 Occ=0.000000D+00 E= 4.407975D-01
MO Center= 3.4D-01, 3.4D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.808456 8 C py 336 7.783405 12 C pz
307 -6.968895 11 C pz 104 -6.535879 4 C pz
103 -5.322909 4 C py 220 5.295097 8 C pz
133 5.165327 5 C pz 271 -4.674135 10 C s
44 -4.095139 2 N px 246 4.001037 9 O s
Vector 122 Occ=0.000000D+00 E= 4.438229D-01
MO Center= -6.4D-02, 5.2D-01, -1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -6.916207 12 C pz 307 6.827036 11 C pz
305 6.742997 11 C px 219 5.866375 8 C py
375 -5.783600 14 N pz 306 -4.756201 11 C py
246 4.696442 9 O s 373 -4.403792 14 N px
374 4.293318 14 N py 300 4.072821 11 C s
Vector 123 Occ=0.000000D+00 E= 4.501319D-01
MO Center= -1.2D+00, -1.2D+00, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.241018 9 O s 219 5.629818 8 C py
218 5.453567 8 C px 271 -4.126759 10 C s
188 -3.946781 7 O s 155 3.739043 6 C s
375 -3.589610 14 N pz 430 -3.537407 16 O s
374 -3.376009 14 N py 97 -3.320729 4 C s
Vector 124 Occ=0.000000D+00 E= 4.528765D-01
MO Center= -5.0D-02, -6.2D-03, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.913217 12 C pz 307 -7.321531 11 C pz
219 6.845806 8 C py 218 5.206374 8 C px
334 5.162918 12 C px 375 4.915955 14 N pz
104 -4.652456 4 C pz 305 -4.600887 11 C px
335 4.410840 12 C py 374 4.381805 14 N py
Vector 125 Occ=0.000000D+00 E= 4.587010D-01
MO Center= 4.5D-01, 5.7D-01, 8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.163207 8 C py 43 7.632346 2 N s
275 7.507534 10 C s 335 7.383338 12 C py
102 7.216314 4 C px 372 -6.762658 14 N s
336 -6.473019 12 C pz 104 5.562802 4 C pz
329 5.370741 12 C s 352 -4.952268 13 H s
Vector 126 Occ=0.000000D+00 E= 4.617140D-01
MO Center= 1.3D-01, -3.9D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.585629 6 C py 275 7.299961 10 C s
103 6.796887 4 C py 132 -6.670342 5 C py
219 6.692604 8 C py 45 -6.537593 2 N py
220 5.987650 8 C pz 218 5.096488 8 C px
459 4.424001 18 H s 133 3.792329 5 C pz
Vector 127 Occ=0.000000D+00 E= 4.716639D-01
MO Center= -3.2D-01, -2.4D-02, -1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 11.488129 14 N py 401 -9.278533 15 O s
336 7.197734 12 C pz 220 -6.838300 8 C pz
219 6.742731 8 C py 162 6.374716 6 C pz
306 -6.266004 11 C py 373 5.434857 14 N px
159 -5.237752 6 C s 43 -4.966221 2 N s
Vector 128 Occ=0.000000D+00 E= 4.753324D-01
MO Center= -3.1D-01, -2.5D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.321949 8 C pz 188 -6.610716 7 O s
160 -6.154260 6 C px 159 4.819385 6 C s
307 -4.650273 11 C pz 46 -4.499216 2 N pz
217 4.415572 8 C s 219 -4.200981 8 C py
132 -3.854096 5 C py 300 3.865114 11 C s
Vector 129 Occ=0.000000D+00 E= 4.800291D-01
MO Center= 3.4D-01, 1.1D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.540174 14 N s 72 7.176096 3 O s
43 -6.176661 2 N s 102 6.197684 4 C px
131 -6.130617 5 C px 46 5.936473 2 N pz
133 -5.851342 5 C pz 336 5.085862 12 C pz
45 -4.984408 2 N py 307 -4.553578 11 C pz
Vector 130 Occ=0.000000D+00 E= 4.841945D-01
MO Center= 1.2D-01, 2.9D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.465917 14 N s 430 -5.820442 16 O s
155 -4.718344 6 C s 449 3.849877 17 H s
102 -3.827643 4 C px 46 3.713123 2 N pz
161 -3.347545 6 C py 300 3.317030 11 C s
188 3.226310 7 O s 104 -3.136128 4 C pz
Vector 131 Occ=0.000000D+00 E= 4.951609D-01
MO Center= -5.4D-01, 2.6D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 20.463747 14 N s 401 -8.326573 15 O s
43 6.409582 2 N s 14 -5.909135 1 O s
161 5.778207 6 C py 459 5.771740 18 H s
430 -5.294029 16 O s 246 -4.697615 9 O s
188 -4.668788 7 O s 213 4.688376 8 C s
Vector 132 Occ=0.000000D+00 E= 4.965946D-01
MO Center= -3.9D-01, -2.0D-01, 6.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -14.048759 12 C pz 307 13.489856 11 C pz
220 -9.647727 8 C pz 104 9.230377 4 C pz
162 7.903138 6 C pz 246 -7.806958 9 O s
102 7.723890 4 C px 334 -7.088652 12 C px
46 -6.724918 2 N pz 14 6.421828 1 O s
Vector 133 Occ=0.000000D+00 E= 4.995466D-01
MO Center= -4.7D-01, 2.5D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.712909 2 N s 72 -6.886688 3 O s
219 6.916698 8 C py 133 6.778681 5 C pz
307 6.498822 11 C pz 375 -6.498191 14 N pz
218 6.001435 8 C px 372 5.996293 14 N s
401 -5.210831 15 O s 335 5.013210 12 C py
Vector 134 Occ=0.000000D+00 E= 5.060594D-01
MO Center= -1.4D-01, 1.6D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.548192 14 N s 307 10.837607 11 C pz
219 -8.108540 8 C py 430 -7.591170 16 O s
220 -7.262804 8 C pz 246 -5.852430 9 O s
401 -5.753523 15 O s 336 -5.652131 12 C pz
43 5.532245 2 N s 188 5.277564 7 O s
center of mass
--------------
x = 0.04770584 y = 0.09966742 z = 0.02353129
moments of inertia (a.u.)
------------------
4619.899252975689 -1034.423432048650 -1204.124873066015
-1034.423432048650 4028.367889496119 -212.728078955769
-1204.124873066015 -212.728078955769 3065.110783433229
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.654248 -0.500078 -0.500078 0.345908
1 0 1 0 -1.494967 -0.262180 -0.262180 -0.970608
1 0 0 1 -0.816780 -1.103099 -1.103099 1.389418
2 2 0 0 -75.145241 -360.551146 -360.551146 645.957052
2 1 1 0 -6.916099 -278.935653 -278.935653 550.955207
2 1 0 1 -8.821183 -311.559373 -311.559373 614.297564
2 0 2 0 -78.118231 -536.305975 -536.305975 994.493718
2 0 1 1 3.509152 -60.274871 -60.274871 124.058893
2 0 0 2 -94.289729 -761.321054 -761.321054 1428.352379
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 3.781486 1.373045 6.211930 -0.000636 -0.005155 0.004099
2 N 3.325100 2.372534 4.148834 -0.002021 0.000514 -0.004146
3 O 4.136532 4.479997 3.549492 0.000815 0.004729 -0.003101
4 C 1.751513 0.979491 2.334143 0.000656 -0.000154 -0.005718
5 C 0.876090 -1.368017 3.035692 0.002057 0.004414 0.005644
6 C -0.804825 -2.928034 1.386543 -0.010443 -0.012346 0.005743
7 O -3.216715 -3.542075 2.692537 0.004627 0.004415 0.000082
8 C -1.248635 -1.593646 -1.078642 -0.001456 0.004069 -0.001745
9 O -2.921513 -2.676235 -2.762972 0.001410 0.000234 -0.002092
10 C -2.799255 -5.334971 -3.094329 -0.000689 -0.000621 0.002020
11 C -0.242287 0.760182 -1.609316 0.003913 -0.000362 0.002508
12 C 1.265077 2.168004 0.042463 0.002463 0.001604 -0.000499
13 H 1.903071 4.031683 -0.404375 -0.001203 -0.001224 0.000506
14 N -0.757765 1.956547 -4.063203 0.001262 0.003403 0.004129
15 O -0.993632 4.277566 -4.105265 0.000094 0.004420 0.002015
16 O -0.883422 0.612035 -5.962275 -0.001840 -0.007274 -0.002989
17 H 1.341672 -2.148289 4.854172 -0.002290 -0.001094 -0.000719
18 H 0.010059 -4.810026 1.061039 0.005019 0.002801 -0.003297
19 H -4.529395 -2.591882 1.864980 -0.000778 -0.003092 -0.001918
20 H -3.823968 -5.720058 -4.835005 0.000533 0.000783 -0.000234
21 H -3.680295 -6.342727 -1.522387 -0.000582 -0.000097 -0.000834
22 H -0.854538 -5.985589 -3.315324 -0.000910 0.000035 0.000546
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.63 |
----------------------------------------
| WALL | 0.01 | 19.35 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -831.88830370 -2.5D-03 0.00673 0.00171 0.05715 0.17891 423.0
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 1.23692 0.00570
2 Stretch 2 3 1.23640 0.00535
3 Stretch 2 4 1.46935 -0.00306
4 Stretch 4 5 1.37681 0.00218
5 Stretch 4 12 1.39013 -0.00341
6 Stretch 5 6 1.49476 0.00247
7 Stretch 5 17 1.07574 -0.00075
8 Stretch 6 7 1.48734 -0.00444
9 Stretch 6 8 1.50185 0.00228
10 Stretch 6 18 1.09884 -0.00005
11 Stretch 7 19 0.96288 -0.00018
12 Stretch 8 9 1.38068 0.00039
13 Stretch 8 11 1.38346 0.00056
14 Stretch 9 10 1.41930 -0.00035
15 Stretch 10 20 1.08814 -0.00022
16 Stretch 10 21 1.09257 -0.00034
17 Stretch 10 22 1.09145 -0.00093
18 Stretch 11 12 1.39832 -0.00295
19 Stretch 11 14 1.47018 -0.00246
20 Stretch 12 13 1.06889 -0.00162
21 Stretch 14 15 1.23476 0.00435
22 Stretch 14 16 1.23311 0.00673
23 Bend 1 2 3 122.97630 0.00222
24 Bend 1 2 4 118.22730 -0.00194
25 Bend 2 4 5 117.84773 -0.00042
26 Bend 2 4 12 116.62145 -0.00166
27 Bend 3 2 4 118.79622 -0.00028
28 Bend 4 5 6 122.75885 -0.00111
29 Bend 4 5 17 120.69475 0.00181
30 Bend 4 12 11 114.19861 0.00003
31 Bend 4 12 13 123.49967 0.00006
32 Bend 5 4 12 125.53009 0.00207
33 Bend 5 6 7 111.10164 0.00127
34 Bend 5 6 8 109.90827 -0.00312
35 Bend 5 6 18 111.01044 0.00005
36 Bend 6 5 17 116.52431 -0.00068
37 Bend 6 7 19 107.07668 0.00051
38 Bend 6 8 9 117.76934 0.00132
39 Bend 6 8 11 122.64545 -0.00040
40 Bend 7 6 8 111.84716 0.00102
41 Bend 7 6 18 102.21530 0.00062
42 Bend 8 6 18 110.56913 0.00049
43 Bend 8 9 10 117.50596 0.00146
44 Bend 8 11 12 124.91622 0.00255
45 Bend 8 11 14 119.70767 -0.00172
46 Bend 9 8 11 119.29750 -0.00089
47 Bend 9 10 20 105.51615 -0.00072
48 Bend 9 10 21 111.73631 0.00037
49 Bend 9 10 22 111.64869 0.00026
50 Bend 11 12 13 122.23969 -0.00011
51 Bend 11 14 15 117.58231 -0.00017
52 Bend 11 14 16 118.77495 -0.00229
53 Bend 12 11 14 115.37478 -0.00084
54 Bend 15 14 16 123.62776 0.00248
55 Bend 20 10 21 109.90390 0.00002
56 Bend 20 10 22 108.66835 0.00004
57 Bend 21 10 22 109.26616 0.00001
58 Torsion 1 2 4 5 -0.10334 0.00011
59 Torsion 1 2 4 12 179.60264 -0.00002
60 Torsion 2 4 5 6 178.02796 0.00010
61 Torsion 2 4 5 17 -0.20262 -0.00035
62 Torsion 2 4 12 11 -179.92496 0.00031
63 Torsion 2 4 12 13 -2.73639 -0.00021
64 Torsion 3 2 4 5 179.74467 0.00014
65 Torsion 3 2 4 12 -0.54934 0.00002
66 Torsion 4 5 6 7 -122.04912 -0.00050
67 Torsion 4 5 6 8 2.28301 -0.00053
68 Torsion 4 5 6 18 124.92417 -0.00202
69 Torsion 4 12 11 8 1.25259 -0.00032
70 Torsion 4 12 11 14 -179.17031 -0.00062
71 Torsion 5 4 12 11 -0.24440 0.00017
72 Torsion 5 4 12 13 176.94417 -0.00036
73 Torsion 5 6 7 19 109.70590 0.00001
74 Torsion 5 6 8 9 -175.13080 0.00004
75 Torsion 5 6 8 11 -1.34161 0.00029
76 Torsion 6 5 4 12 -1.64907 0.00025
77 Torsion 6 8 9 10 -42.23476 0.00184
78 Torsion 6 8 11 12 -0.37466 0.00012
79 Torsion 6 8 11 14 -179.93475 0.00042
80 Torsion 7 6 5 17 56.25039 -0.00003
81 Torsion 7 6 8 9 -51.23160 0.00012
82 Torsion 7 6 8 11 122.55759 0.00038
83 Torsion 8 6 5 17 -179.41749 -0.00006
84 Torsion 8 6 7 19 -13.52060 0.00239
85 Torsion 8 9 10 20 -163.66686 0.00070
86 Torsion 8 9 10 21 76.92349 0.00093
87 Torsion 8 9 10 22 -45.78820 0.00046
88 Torsion 8 11 12 13 -175.97569 0.00019
89 Torsion 8 11 14 15 145.03249 0.00001
90 Torsion 8 11 14 16 -36.32405 0.00104
91 Torsion 9 8 6 18 61.96777 0.00177
92 Torsion 9 8 11 12 173.32343 0.00050
93 Torsion 9 8 11 14 -6.23665 0.00081
94 Torsion 10 9 8 11 143.76113 0.00157
95 Torsion 11 8 6 18 -124.24305 0.00202
96 Torsion 12 4 5 17 -179.87964 -0.00020
97 Torsion 12 11 14 15 -34.56826 0.00027
98 Torsion 12 11 14 16 144.07519 0.00130
99 Torsion 13 12 11 14 3.60142 -0.00010
100 Torsion 17 5 6 18 -56.77633 -0.00155
101 Torsion 18 6 7 19 -131.82051 0.00099
Restricting large step in mode 1 eval= 1.6D-02 step= 3.1D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 : 5.30034E-07
Largest S eigenvalue : 7.70960E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.30D-07 8.81D-07 1.44D-06 4.57D-06 6.25D-06 7.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 386.3
Time prior to 1st pass: 386.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8867092555 -1.86D+03 4.99D-04 1.97D-02 396.0
d= 0,ls=0.0,diis 2 -831.8899924175 -3.28D-03 1.40D-04 1.14D-03 405.6
d= 0,ls=0.0,diis 3 -831.8894202177 5.72D-04 1.10D-04 6.81D-03 415.2
d= 0,ls=0.0,diis 4 -831.8901112816 -6.91D-04 2.10D-05 1.95D-04 424.9
d= 0,ls=0.0,diis 5 -831.8901262190 -1.49D-05 1.04D-05 4.40D-05 434.5
d= 0,ls=0.0,diis 6 -831.8901299474 -3.73D-06 5.19D-06 5.56D-06 444.2
d= 0,ls=0.0,diis 7 -831.8901305481 -6.01D-07 1.57D-06 9.85D-07 453.9
Total DFT energy = -831.890130548149
One electron energy = -3187.123380791839
Coulomb energy = 1437.115073585331
Exchange-Corr. energy = -106.103443189710
Nuclear repulsion energy = 1024.221619848069
Numeric. integr. density = 111.999977205971
Total iterative time = 67.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.003407D+01
MO Center= 6.5D-01, 1.1D+00, 2.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.565175 12 C s 321 0.452474 12 C s
Vector 16 Occ=2.000000D+00 E=-1.104998D+00
MO Center= -4.5D-01, 1.1D+00, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.390212 14 N s 422 0.270188 16 O s
393 0.267148 15 O s 368 0.163068 14 N s
426 0.155219 16 O s 397 0.152871 15 O s
Vector 17 Occ=2.000000D+00 E=-1.097735D+00
MO Center= 1.9D+00, 1.4D+00, 2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390666 2 N s 64 0.269760 3 O s
6 0.266893 1 O s 10 0.156759 1 O s
68 0.156933 3 O s
Vector 18 Occ=2.000000D+00 E=-9.485523D-01
MO Center= -1.4D+00, -1.4D+00, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.487499 9 O s 242 0.314835 9 O s
234 -0.163770 9 O s
Vector 19 Occ=2.000000D+00 E=-9.296396D-01
MO Center= -5.0D-01, 1.1D+00, -2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.356808 16 O s 393 0.351210 15 O s
426 -0.246722 16 O s 397 0.243479 15 O s
366 0.180498 14 N py
Vector 20 Occ=2.000000D+00 E=-9.231403D-01
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359113 1 O s 64 -0.356789 3 O s
10 0.266588 1 O s 68 -0.264308 3 O s
37 -0.157095 2 N py
Vector 21 Occ=2.000000D+00 E=-8.739338D-01
MO Center= -1.6D+00, -1.7D+00, 1.2D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.501589 7 O s 184 0.362599 7 O s
176 -0.170999 7 O s 151 0.162371 6 C s
Vector 22 Occ=2.000000D+00 E=-7.458431D-01
MO Center= 2.4D-01, 2.9D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.258896 11 C s 93 0.238544 4 C s
325 0.210006 12 C s
Vector 23 Occ=2.000000D+00 E=-6.904258D-01
MO Center= 4.2D-01, 4.8D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.254381 4 C s 296 -0.232107 11 C s
Vector 24 Occ=2.000000D+00 E=-6.397363D-01
MO Center= -3.1D-01, -6.5D-01, 4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.279136 6 C s 209 0.199710 8 C s
122 0.154221 5 C s
Vector 25 Occ=2.000000D+00 E=-6.071271D-01
MO Center= -7.4D-01, -1.6D+00, -6.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.341788 10 C s
Vector 26 Occ=2.000000D+00 E=-5.730450D-01
MO Center= 3.2D-01, 6.4D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.288419 12 C s 364 -0.227023 14 N s
422 0.151465 16 O s
Vector 27 Occ=2.000000D+00 E=-5.357664D-01
MO Center= 9.6D-02, -5.9D-01, 3.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.241662 5 C s 209 -0.214783 8 C s
35 -0.201165 2 N s 267 -0.175901 10 C s
238 0.158996 9 O s
Vector 28 Occ=2.000000D+00 E=-4.963279D-01
MO Center= -2.5D-01, -5.1D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.237989 6 C s 325 0.168764 12 C s
Vector 29 Occ=2.000000D+00 E=-4.593498D-01
MO Center= 1.4D-01, 5.8D-01, -6.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.202584 16 O s 364 0.198477 14 N s
422 -0.190084 16 O s 397 -0.170023 15 O s
393 -0.161472 15 O s 10 0.156171 1 O s
35 -0.154368 2 N s
Vector 30 Occ=2.000000D+00 E=-4.419063D-01
MO Center= 7.4D-01, 8.9D-01, 4.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.175946 1 O s 68 0.167223 3 O s
6 0.161578 1 O s 64 0.151805 3 O s
Vector 31 Occ=2.000000D+00 E=-4.172951D-01
MO Center= -4.2D-01, 3.0D-01, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.252972 14 N px 361 0.166600 14 N px
369 0.160627 14 N px
Vector 32 Occ=2.000000D+00 E=-4.058491D-01
MO Center= 5.3D-02, -3.1D-01, -7.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.133242 9 O py 38 0.128939 2 N pz
37 0.123920 2 N py
Vector 33 Occ=2.000000D+00 E=-4.046103D-01
MO Center= 1.5D+00, 9.9D-01, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.281328 2 N px 32 0.184460 2 N px
40 0.170884 2 N px
Vector 34 Occ=2.000000D+00 E=-3.996345D-01
MO Center= -2.3D-01, 9.7D-01, -1.8D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217440 16 O s 397 -0.195013 15 O s
422 0.178643 16 O s 395 -0.171601 15 O py
366 0.169504 14 N py 425 -0.168667 16 O pz
393 -0.161161 15 O s
Vector 35 Occ=2.000000D+00 E=-3.899936D-01
MO Center= 1.5D+00, 1.3D+00, 1.6D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.223687 1 O s 68 -0.220746 3 O s
9 0.184854 1 O pz 6 0.179275 1 O s
37 0.178012 2 N py 66 -0.178473 3 O py
64 -0.176400 3 O s
Vector 36 Occ=2.000000D+00 E=-3.893519D-01
MO Center= -4.7D-01, -9.2D-02, -4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.153579 14 N py
Vector 37 Occ=2.000000D+00 E=-3.658561D-01
MO Center= -1.6D-01, -3.3D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.181778 4 C s
Vector 38 Occ=2.000000D+00 E=-3.581206D-01
MO Center= -1.2D+00, -1.9D+00, -1.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.182361 10 C px 239 0.152050 9 O px
Vector 39 Occ=2.000000D+00 E=-3.514551D-01
MO Center= -6.4D-01, -1.1D+00, -3.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.174248 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.215509D-01
MO Center= -5.6D-01, -1.3D+00, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.171805 6 C px 181 -0.165912 7 O px
Vector 41 Occ=2.000000D+00 E=-3.125178D-01
MO Center= -6.7D-01, -1.5D+00, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.153349 10 C pz
Vector 42 Occ=2.000000D+00 E=-2.931739D-01
MO Center= -4.1D-03, -3.1D-01, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.149966 8 C s 327 0.145889 12 C py
Vector 43 Occ=2.000000D+00 E=-2.680852D-01
MO Center= 1.8D-01, -3.7D-01, 9.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.179524 5 C pz 447 0.161439 17 H s
Vector 44 Occ=2.000000D+00 E=-2.551830D-01
MO Center= -1.1D+00, -1.5D+00, -5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.174849 9 O px 183 0.162353 7 O pz
243 0.150228 9 O px
Vector 45 Occ=2.000000D+00 E=-2.289252D-01
MO Center= -1.0D+00, -1.1D+00, 1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.215332 6 C s 183 0.181172 7 O pz
182 -0.177278 7 O py 187 0.161754 7 O pz
186 -0.153147 7 O py
Vector 46 Occ=2.000000D+00 E=-2.179804D-01
MO Center= -3.5D-01, -4.2D-01, -5.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.133542 16 O py 297 -0.126861 11 C px
428 0.122693 16 O py
Vector 47 Occ=2.000000D+00 E=-2.056250D-01
MO Center= -3.1D-01, 1.9D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.152949 16 O pz
Vector 48 Occ=2.000000D+00 E=-1.958698D-01
MO Center= -3.7D-02, 1.2D+00, -1.6D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.280991 16 O px 394 -0.254998 15 O px
427 0.255666 16 O px 398 -0.233445 15 O px
307 -0.228766 11 C pz 372 -0.210220 14 N s
419 0.193234 16 O px 390 -0.175045 15 O px
Vector 49 Occ=2.000000D+00 E=-1.924043D-01
MO Center= 2.1D+00, 1.5D+00, 2.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.269568 3 O px 69 0.245606 3 O px
7 -0.241800 1 O px 11 -0.220444 1 O px
61 0.185337 3 O px 3 -0.165936 1 O px
Vector 50 Occ=2.000000D+00 E=-1.909123D-01
MO Center= 1.2D+00, 1.3D+00, 1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.218130 3 O pz 71 0.207198 3 O pz
7 0.155357 1 O px 63 0.152607 3 O pz
Vector 51 Occ=2.000000D+00 E=-1.822165D-01
MO Center= -3.6D-01, 9.9D-01, -1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.317255 15 O pz 400 0.295801 15 O pz
392 0.221058 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.701834D-01
MO Center= 1.2D+00, 8.9D-01, 1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.250739 1 O py 12 0.230287 1 O py
67 -0.218441 3 O pz 71 -0.199327 3 O pz
4 0.174988 1 O py 424 -0.159982 16 O py
7 0.157202 1 O px 63 -0.151575 3 O pz
11 0.150510 1 O px
Vector 53 Occ=2.000000D+00 E=-1.671940D-01
MO Center= -2.1D-01, 7.7D-02, -1.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.232017 16 O py 428 0.208984 16 O py
241 -0.183448 9 O pz 245 -0.173529 9 O pz
420 0.161897 16 O py
Vector 54 Occ=2.000000D+00 E=-1.569235D-01
MO Center= -1.0D+00, -1.3D+00, 1.3D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.275190 7 O py 186 0.256514 7 O py
183 0.230757 7 O pz 187 0.231713 7 O pz
178 0.191166 7 O py 179 0.160595 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.290428D-01
MO Center= -6.5D-02, -1.1D-01, -2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.170105 11 C px 301 0.153137 11 C px
Vector 56 Occ=2.000000D+00 E=-3.492879D-02
MO Center= 6.9D-04, -3.6D-01, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.196800 5 C px 330 -0.191338 12 C px
326 -0.185137 12 C px 123 0.164212 5 C px
210 0.162755 8 C px 214 0.162237 8 C px
458 -0.162050 18 H s
Vector 57 Occ=0.000000D+00 E= 3.503923D-02
MO Center= 7.9D-01, 7.3D-01, 6.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.248261 10 C s 40 0.231314 2 N px
369 -0.209374 14 N px 459 -0.205163 18 H s
36 0.201091 2 N px 161 -0.197293 6 C py
365 -0.179159 14 N px 499 0.176383 22 H s
69 -0.158183 3 O px 214 0.155870 8 C px
Vector 58 Occ=0.000000D+00 E= 3.687030D-02
MO Center= 3.7D-01, 1.2D+00, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.324895 14 N px 365 0.278124 14 N px
427 -0.218125 16 O px 398 -0.211389 15 O px
40 0.196023 2 N px 423 -0.194870 16 O px
394 -0.188114 15 O px 361 0.185755 14 N px
36 0.169604 2 N px 335 0.170193 12 C py
Vector 59 Occ=0.000000D+00 E= 7.995104D-02
MO Center= -1.6D+00, -4.1D+00, -2.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.484600 10 C s 479 -2.282901 20 H s
489 -1.578668 21 H s 499 -1.419957 22 H s
220 1.321226 8 C pz 246 -0.962053 9 O s
372 -0.958936 14 N s 161 -0.942786 6 C py
271 0.916182 10 C s 307 -0.911344 11 C pz
Vector 60 Occ=0.000000D+00 E= 1.048679D-01
MO Center= -1.6D+00, -2.5D+00, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.126749 18 H s 479 -2.697381 20 H s
275 -2.565009 10 C s 219 -2.500376 8 C py
469 -1.994037 19 H s 499 1.894488 22 H s
160 -1.829198 6 C px 161 1.748392 6 C py
278 -1.623871 10 C pz 276 -1.239369 10 C px
Vector 61 Occ=0.000000D+00 E= 1.057571D-01
MO Center= -1.2D+00, -2.0D+00, 5.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.841958 17 H s 479 -2.336512 20 H s
275 2.321618 10 C s 459 2.071125 18 H s
133 -1.895774 5 C pz 130 -1.600490 5 C s
159 -1.377281 6 C s 217 -1.322725 8 C s
469 1.313451 19 H s 161 1.240760 6 C py
Vector 62 Occ=0.000000D+00 E= 1.174108D-01
MO Center= -1.5D-01, -6.3D-01, -9.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.168789 13 H s 335 -3.562255 12 C py
489 -3.074441 21 H s 307 -2.601716 11 C pz
372 -2.608295 14 N s 43 -2.062203 2 N s
306 1.944593 11 C py 499 1.737259 22 H s
220 1.356445 8 C pz 479 1.318711 20 H s
Vector 63 Occ=0.000000D+00 E= 1.258846D-01
MO Center= -9.9D-02, -2.3D+00, 2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.811092 17 H s 133 -3.965716 5 C pz
499 -3.745573 22 H s 479 3.616162 20 H s
276 1.779562 10 C px 130 -1.734600 5 C s
104 1.510543 4 C pz 162 1.512951 6 C pz
278 1.466526 10 C pz 220 -1.389195 8 C pz
Vector 64 Occ=0.000000D+00 E= 1.287373D-01
MO Center= 2.0D-01, 6.4D-02, -2.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 6.306189 13 H s 335 -5.212447 12 C py
449 -3.652301 17 H s 219 -3.622784 8 C py
275 -3.481150 10 C s 489 3.447515 21 H s
133 2.723735 5 C pz 132 -2.117439 5 C py
278 -1.982065 10 C pz 479 -1.709350 20 H s
Vector 65 Occ=0.000000D+00 E= 1.407037D-01
MO Center= 1.6D-01, -5.4D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.904459 17 H s 459 -2.830747 18 H s
133 -1.972685 5 C pz 43 -1.858990 2 N s
275 -1.823127 10 C s 219 -1.747231 8 C py
307 1.628478 11 C pz 479 -1.588226 20 H s
102 1.450054 4 C px 161 -1.450542 6 C py
Vector 66 Occ=0.000000D+00 E= 1.423985D-01
MO Center= -4.9D-01, -2.1D+00, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.349574 18 H s 161 4.506961 6 C py
499 -3.096748 22 H s 275 2.895458 10 C s
449 -2.660844 17 H s 133 1.859411 5 C pz
159 -1.530370 6 C s 132 -1.516262 5 C py
336 1.380146 12 C pz 306 1.358585 11 C py
Vector 67 Occ=0.000000D+00 E= 1.605721D-01
MO Center= 3.9D-01, -4.8D-01, 3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.766023 2 N s 307 -4.991846 11 C pz
449 4.357768 17 H s 104 -4.203078 4 C pz
459 -4.150222 18 H s 102 -3.273050 4 C px
161 -3.243242 6 C py 489 2.809826 21 H s
103 -2.632821 4 C py 479 -2.328227 20 H s
Vector 68 Occ=0.000000D+00 E= 1.611303D-01
MO Center= -4.5D-01, -1.5D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 -4.556480 21 H s 43 4.461536 2 N s
372 3.925560 14 N s 459 3.792979 18 H s
104 -2.880597 4 C pz 220 -2.764842 8 C pz
352 2.628181 13 H s 102 -2.536374 4 C px
133 2.485834 5 C pz 103 -2.364232 4 C py
Vector 69 Occ=0.000000D+00 E= 1.724397D-01
MO Center= -7.1D-01, 4.4D-02, -9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.993448 14 N s 307 4.008548 11 C pz
275 2.818112 10 C s 306 -2.666345 11 C py
277 2.393590 10 C py 352 2.402793 13 H s
220 2.201171 8 C pz 72 -2.117504 3 O s
161 -2.107886 6 C py 43 2.077271 2 N s
Vector 70 Occ=0.000000D+00 E= 1.796736D-01
MO Center= -5.9D-01, -9.7D-01, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.232053 2 N s 499 3.752008 22 H s
307 3.501605 11 C pz 275 -2.870669 10 C s
372 2.859836 14 N s 220 -2.620657 8 C pz
352 2.617530 13 H s 102 -2.483877 4 C px
276 -2.458656 10 C px 304 -2.263978 11 C s
Vector 71 Occ=0.000000D+00 E= 1.853663D-01
MO Center= -2.2D-01, -1.6D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.623946 6 C py 459 3.307281 18 H s
43 -3.068669 2 N s 218 2.702843 8 C px
160 -2.399602 6 C px 306 2.141930 11 C py
275 -1.857233 10 C s 246 1.759533 9 O s
103 1.608783 4 C py 14 1.506367 1 O s
Vector 72 Occ=0.000000D+00 E= 1.943184D-01
MO Center= -1.2D+00, -8.0D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.654705 8 C py 372 5.154283 14 N s
275 4.590644 10 C s 160 4.501490 6 C px
217 -3.464207 8 C s 218 3.227239 8 C px
278 3.076331 10 C pz 43 2.999888 2 N s
335 2.989774 12 C py 277 2.962800 10 C py
Vector 73 Occ=0.000000D+00 E= 1.966100D-01
MO Center= -7.2D-01, -2.2D+00, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.939418 10 C s 489 -3.944954 21 H s
43 3.635921 2 N s 161 -3.539963 6 C py
220 3.393817 8 C pz 479 -2.878523 20 H s
459 -2.527103 18 H s 352 -2.347666 13 H s
449 -2.155602 17 H s 159 2.140683 6 C s
Vector 74 Occ=0.000000D+00 E= 2.000104D-01
MO Center= 3.2D-01, -5.1D-01, 7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.905982 10 C s 43 -4.319398 2 N s
219 3.842384 8 C py 372 -3.669658 14 N s
218 3.297682 8 C px 220 3.161290 8 C pz
459 -2.636886 18 H s 14 2.595383 1 O s
161 -2.472059 6 C py 430 1.948487 16 O s
Vector 75 Occ=0.000000D+00 E= 2.074633D-01
MO Center= -4.5D-01, -1.9D-01, -6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.146753 10 C s 43 4.858908 2 N s
489 3.147240 21 H s 102 -3.017726 4 C px
218 -2.725793 8 C px 220 -2.721370 8 C pz
72 -2.390447 3 O s 278 -2.225079 10 C pz
401 2.163689 15 O s 104 -1.937286 4 C pz
Vector 76 Occ=0.000000D+00 E= 2.137461D-01
MO Center= -1.5D-01, -1.4D+00, -8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 4.881268 20 H s 278 4.755771 10 C pz
219 3.420286 8 C py 489 -3.011218 21 H s
459 -2.901439 18 H s 372 -2.691144 14 N s
499 2.342314 22 H s 306 -2.233707 11 C py
161 -2.151065 6 C py 335 2.107948 12 C py
Vector 77 Occ=0.000000D+00 E= 2.219997D-01
MO Center= -2.2D-01, -1.6D+00, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.718673 10 C s 479 5.401098 20 H s
276 4.940577 10 C px 219 4.884256 8 C py
459 -4.682798 18 H s 278 4.357912 10 C pz
449 4.189870 17 H s 160 4.022770 6 C px
499 -3.860439 22 H s 133 -2.950061 5 C pz
Vector 78 Occ=0.000000D+00 E= 2.235377D-01
MO Center= 2.6D-01, -1.5D+00, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.172338 10 C s 459 5.264227 18 H s
133 -4.856502 5 C pz 449 4.792405 17 H s
161 3.049751 6 C py 489 -3.015626 21 H s
130 -2.767093 5 C s 217 -2.598310 8 C s
159 -2.446587 6 C s 306 2.374580 11 C py
Vector 79 Occ=0.000000D+00 E= 2.288319D-01
MO Center= -2.9D-01, 2.8D-01, -8.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.405207 10 C s 401 6.195098 15 O s
219 5.421573 8 C py 372 -5.203603 14 N s
374 -4.184576 14 N py 307 -3.957038 11 C pz
217 -3.392716 8 C s 335 2.933075 12 C py
220 2.861853 8 C pz 161 2.684354 6 C py
Vector 80 Occ=0.000000D+00 E= 2.324943D-01
MO Center= 3.7D-01, 3.0D-01, 7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.228198 10 C s 336 4.223892 12 C pz
459 -3.751100 18 H s 305 -3.655359 11 C px
307 -3.638980 11 C pz 218 3.483986 8 C px
372 -2.950353 14 N s 104 -2.929280 4 C pz
72 -2.837349 3 O s 219 2.670212 8 C py
Vector 81 Occ=0.000000D+00 E= 2.351640D-01
MO Center= 8.3D-01, -4.1D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.841095 2 N s 162 -5.173397 6 C pz
133 5.130780 5 C pz 102 -5.059780 4 C px
104 -4.920458 4 C pz 275 -4.898100 10 C s
307 -4.780594 11 C pz 14 -4.358721 1 O s
372 -4.304107 14 N s 132 -4.008951 5 C py
Vector 82 Occ=0.000000D+00 E= 2.362682D-01
MO Center= 5.8D-02, 3.3D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.495597 12 C py 43 7.287746 2 N s
352 -6.966143 13 H s 104 -5.285556 4 C pz
372 -4.972341 14 N s 307 -3.688624 11 C pz
334 3.579609 12 C px 103 -3.362424 4 C py
305 -3.349193 11 C px 14 -3.249518 1 O s
Vector 83 Occ=0.000000D+00 E= 2.428057D-01
MO Center= -4.3D-01, -5.9D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.808847 14 N s 307 7.654900 11 C pz
430 -5.050229 16 O s 161 4.870179 6 C py
219 -4.856197 8 C py 459 4.571612 18 H s
220 -4.410424 8 C pz 14 3.960350 1 O s
336 -3.578733 12 C pz 275 -3.428929 10 C s
Vector 84 Occ=0.000000D+00 E= 2.471607D-01
MO Center= -3.0D-01, -8.6D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.260654 10 C s 335 6.936855 12 C py
133 -5.849125 5 C pz 352 -5.661741 13 H s
161 5.470743 6 C py 372 5.003739 14 N s
162 4.778573 6 C pz 479 4.517112 20 H s
499 -4.010011 22 H s 278 3.919315 10 C pz
Vector 85 Occ=0.000000D+00 E= 2.526115D-01
MO Center= 5.5D-01, -1.5D-02, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.721424 14 N s 307 7.531306 11 C pz
352 -5.100613 13 H s 336 -4.830191 12 C pz
131 4.766451 5 C px 335 4.301262 12 C py
430 -4.190189 16 O s 334 3.930182 12 C px
218 3.899680 8 C px 449 -3.483925 17 H s
Vector 86 Occ=0.000000D+00 E= 2.610446D-01
MO Center= -8.6D-01, -6.3D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 7.879595 8 C px 305 -6.484481 11 C px
160 -6.014094 6 C px 372 -5.702906 14 N s
306 5.668739 11 C py 220 5.639444 8 C pz
307 -5.512578 11 C pz 401 4.813961 15 O s
374 -4.427248 14 N py 43 3.632514 2 N s
Vector 87 Occ=0.000000D+00 E= 2.639935D-01
MO Center= -4.4D-02, -1.3D+00, 6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.570578 10 C s 459 8.949916 18 H s
133 8.249682 5 C pz 449 -8.114944 17 H s
43 7.748568 2 N s 161 6.788614 6 C py
372 -5.781391 14 N s 14 -4.639127 1 O s
104 -4.632176 4 C pz 219 4.453249 8 C py
Vector 88 Occ=0.000000D+00 E= 2.671109D-01
MO Center= 8.3D-02, -5.6D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.096961 11 C pz 430 -5.980955 16 O s
374 -5.764075 14 N py 72 5.691367 3 O s
43 -5.434688 2 N s 103 5.457957 4 C py
335 -4.677557 12 C py 401 4.698218 15 O s
45 -4.410117 2 N py 219 -4.398405 8 C py
Vector 89 Occ=0.000000D+00 E= 2.700513D-01
MO Center= 1.9D-01, 5.5D-01, 1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.786681 14 N s 430 -4.929122 16 O s
104 -4.889105 4 C pz 14 -4.547776 1 O s
133 3.789802 5 C pz 43 3.574134 2 N s
335 3.381409 12 C py 103 -3.307669 4 C py
336 3.308338 12 C pz 305 3.268494 11 C px
Vector 90 Occ=0.000000D+00 E= 2.730088D-01
MO Center= 4.1D-01, 6.2D-02, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.627242 2 N s 102 -8.165064 4 C px
103 -6.145772 4 C py 305 -5.721454 11 C px
14 -5.109348 1 O s 220 -5.128139 8 C pz
334 4.520890 12 C px 104 -4.468029 4 C pz
275 -3.702430 10 C s 161 -3.389545 6 C py
Vector 91 Occ=0.000000D+00 E= 2.800371D-01
MO Center= 1.9D-01, -2.0D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.614879 2 N s 104 -7.898329 4 C pz
220 5.917289 8 C pz 372 5.920949 14 N s
133 5.574449 5 C pz 162 -5.066573 6 C pz
102 -4.596203 4 C px 336 4.277847 12 C pz
14 -4.226203 1 O s 219 3.929986 8 C py
Vector 92 Occ=0.000000D+00 E= 2.824103D-01
MO Center= 6.6D-01, 5.6D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.991228 12 C pz 72 8.553711 3 O s
307 -7.866173 11 C pz 43 -7.202144 2 N s
45 -6.968776 2 N py 103 6.367874 4 C py
132 -6.334547 5 C py 335 -6.053344 12 C py
161 6.018660 6 C py 46 5.475089 2 N pz
Vector 93 Occ=0.000000D+00 E= 2.929380D-01
MO Center= -4.3D-01, -1.6D+00, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.941113 8 C py 14 3.078140 1 O s
372 -2.929641 14 N s 46 -2.723222 2 N pz
275 2.685327 10 C s 45 2.661264 2 N py
103 -2.652225 4 C py 306 -2.441185 11 C py
430 2.422107 16 O s 72 -2.310386 3 O s
Vector 94 Occ=0.000000D+00 E= 2.997103D-01
MO Center= -3.4D-01, -5.3D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 11.246909 11 C py 372 -10.891483 14 N s
307 -9.150329 11 C pz 219 -7.479016 8 C py
374 -6.781823 14 N py 401 6.602560 15 O s
220 4.422207 8 C pz 130 4.249324 5 C s
162 -3.473000 6 C pz 131 -3.324424 5 C px
Vector 95 Occ=0.000000D+00 E= 3.039649D-01
MO Center= 4.0D-01, -5.2D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.805800 2 N s 372 8.214266 14 N s
307 4.789752 11 C pz 159 -4.405697 6 C s
275 4.151969 10 C s 304 -3.977383 11 C s
104 -3.860431 4 C pz 130 -3.875046 5 C s
217 -3.785368 8 C s 97 -3.705222 4 C s
Vector 96 Occ=0.000000D+00 E= 3.085329D-01
MO Center= 5.9D-02, 9.6D-03, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.674050 2 N s 372 11.301123 14 N s
219 -9.427957 8 C py 220 -8.844918 8 C pz
307 7.851526 11 C pz 102 -7.001025 4 C px
104 -6.365010 4 C pz 275 -5.528920 10 C s
72 -4.217153 3 O s 304 -4.047163 11 C s
Vector 97 Occ=0.000000D+00 E= 3.113431D-01
MO Center= -3.5D-01, -1.5D+00, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.217448 2 N s 219 -7.597480 8 C py
307 -5.830301 11 C pz 103 -5.592689 4 C py
278 -5.608700 10 C pz 372 -5.484506 14 N s
275 -5.264767 10 C s 104 -5.014048 4 C pz
306 4.935974 11 C py 162 -4.890651 6 C pz
Vector 98 Occ=0.000000D+00 E= 3.174454D-01
MO Center= 4.6D-01, 2.4D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 16.788077 11 C pz 372 15.133187 14 N s
43 -11.400725 2 N s 336 -10.374711 12 C pz
104 8.932314 4 C pz 102 7.310660 4 C px
14 6.811600 1 O s 430 -6.480054 16 O s
45 5.322413 2 N py 46 -4.491707 2 N pz
Vector 99 Occ=0.000000D+00 E= 3.196116D-01
MO Center= 9.0D-02, 4.7D-01, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 8.255387 11 C pz 372 5.922205 14 N s
336 -5.748382 12 C pz 46 -5.005544 2 N pz
14 4.706065 1 O s 161 -4.469846 6 C py
104 4.145091 4 C pz 300 -3.415373 11 C s
306 -3.274728 11 C py 45 3.224487 2 N py
Vector 100 Occ=0.000000D+00 E= 3.320832D-01
MO Center= 1.6D-01, 6.5D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.046745 2 N s 372 -9.148347 14 N s
220 -6.046018 8 C pz 102 -5.469621 4 C px
104 -4.254045 4 C pz 305 -4.207991 11 C px
160 -3.688177 6 C px 103 -3.525445 4 C py
133 -2.966282 5 C pz 219 -2.884410 8 C py
Vector 101 Occ=0.000000D+00 E= 3.353220D-01
MO Center= -2.3D-01, -1.6D-01, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.949155 2 N s 219 6.899150 8 C py
372 -5.267762 14 N s 307 -4.194739 11 C pz
103 -3.907204 4 C py 104 -3.793399 4 C pz
246 3.615481 9 O s 220 3.295581 8 C pz
275 3.062929 10 C s 336 3.029245 12 C pz
Vector 102 Occ=0.000000D+00 E= 3.406263D-01
MO Center= 1.2D-01, -2.8D-01, 6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.199006 10 C s 220 9.189955 8 C pz
219 8.976556 8 C py 307 -6.562662 11 C pz
43 -6.174444 2 N s 218 5.923526 8 C px
336 3.975896 12 C pz 335 3.877493 12 C py
72 3.508127 3 O s 334 3.329752 12 C px
Vector 103 Occ=0.000000D+00 E= 3.475464D-01
MO Center= -2.5D-02, 2.1D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.146204 10 C s 372 8.657965 14 N s
220 6.893865 8 C pz 132 -6.041647 5 C py
45 -5.820429 2 N py 43 5.577783 2 N s
14 -4.742557 1 O s 336 4.655921 12 C pz
161 4.528696 6 C py 401 -4.240286 15 O s
Vector 104 Occ=0.000000D+00 E= 3.575144D-01
MO Center= -2.5D-01, 1.5D-01, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.099640 2 N s 220 6.040114 8 C pz
219 5.525596 8 C py 161 -4.403991 6 C py
102 -4.248226 4 C px 217 -4.226293 8 C s
218 3.982328 8 C px 72 -3.653230 3 O s
275 3.604282 10 C s 374 -3.315203 14 N py
Vector 105 Occ=0.000000D+00 E= 3.617826D-01
MO Center= -1.6D-01, -9.2D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.198280 14 N s 219 6.817920 8 C py
306 -6.451621 11 C py 305 5.542211 11 C px
220 4.912114 8 C pz 133 4.254543 5 C pz
275 3.093567 10 C s 336 3.071711 12 C pz
188 2.979240 7 O s 218 -2.843425 8 C px
Vector 106 Occ=0.000000D+00 E= 3.666258D-01
MO Center= 2.0D-01, -5.6D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.726772 10 C s 43 -4.631745 2 N s
155 3.995561 6 C s 278 3.942791 10 C pz
459 -3.522254 18 H s 458 -3.403353 18 H s
276 3.158428 10 C px 479 2.756777 20 H s
271 2.679472 10 C s 498 -2.579956 22 H s
Vector 107 Occ=0.000000D+00 E= 3.736093D-01
MO Center= -9.0D-02, -4.4D-01, -6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.529889 11 C pz 275 -11.351437 10 C s
372 11.129348 14 N s 220 -10.222088 8 C pz
219 -8.914263 8 C py 336 -7.667491 12 C pz
162 5.708457 6 C pz 161 5.058669 6 C py
430 -4.958693 16 O s 218 -4.144556 8 C px
Vector 108 Occ=0.000000D+00 E= 3.779187D-01
MO Center= -1.5D-02, -5.2D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.660612 10 C s 133 -6.384769 5 C pz
162 6.072182 6 C pz 219 5.589214 8 C py
278 4.086402 10 C pz 449 3.720979 17 H s
217 -3.536524 8 C s 130 -3.296130 5 C s
159 -2.956260 6 C s 213 2.668773 8 C s
Vector 109 Occ=0.000000D+00 E= 3.803464D-01
MO Center= -5.8D-02, -3.3D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.493737 10 C s 307 8.883001 11 C pz
336 -6.595818 12 C pz 220 -5.153417 8 C pz
162 3.483083 6 C pz 271 3.455761 10 C s
160 3.402000 6 C px 498 -3.357477 22 H s
104 2.952964 4 C pz 278 2.535270 10 C pz
Vector 110 Occ=0.000000D+00 E= 3.876018D-01
MO Center= 4.4D-02, 5.5D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.806563 5 C pz 336 -5.518235 12 C pz
449 -5.351645 17 H s 220 5.323217 8 C pz
219 3.887233 8 C py 14 3.456538 1 O s
104 3.466022 4 C pz 307 3.422023 11 C pz
45 3.358183 2 N py 374 -3.293122 14 N py
Vector 111 Occ=0.000000D+00 E= 3.950883D-01
MO Center= 2.4D-01, 5.0D-02, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.969996 4 C pz 336 -7.154663 12 C pz
160 7.038649 6 C px 102 6.931090 4 C px
305 6.418347 11 C px 133 -6.188708 5 C pz
218 -5.809927 8 C px 131 -5.480661 5 C px
334 -5.501950 12 C px 103 5.232497 4 C py
Vector 112 Occ=0.000000D+00 E= 3.997313D-01
MO Center= 2.4D-01, 5.3D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.431407 12 C py 374 6.448230 14 N py
306 -6.299925 11 C py 352 -6.326860 13 H s
219 4.927318 8 C py 334 4.411829 12 C px
430 4.099135 16 O s 351 -3.909299 13 H s
401 -3.820764 15 O s 102 -3.234623 4 C px
Vector 113 Occ=0.000000D+00 E= 4.015880D-01
MO Center= -2.0D-01, -3.0D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.104805 6 C py 219 -7.759541 8 C py
372 5.618018 14 N s 275 -5.587706 10 C s
459 5.178812 18 H s 218 -4.455662 8 C px
46 3.761252 2 N pz 43 3.480980 2 N s
304 -2.970004 11 C s 14 -2.912221 1 O s
Vector 114 Occ=0.000000D+00 E= 4.053264D-01
MO Center= -7.0D-02, 1.8D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.700879 10 C s 336 -5.705934 12 C pz
305 5.383169 11 C px 307 4.240909 11 C pz
373 -4.020372 14 N px 161 3.950807 6 C py
372 -3.938311 14 N s 46 -3.670192 2 N pz
459 3.632687 18 H s 43 3.084248 2 N s
Vector 115 Occ=0.000000D+00 E= 4.145231D-01
MO Center= 4.8D-01, 4.0D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.061037 12 C py 46 5.898715 2 N pz
219 5.801170 8 C py 14 -5.294930 1 O s
72 5.229414 3 O s 45 -4.937294 2 N py
352 -4.564611 13 H s 275 4.510666 10 C s
161 -4.412399 6 C py 334 4.076949 12 C px
Vector 116 Occ=0.000000D+00 E= 4.199765D-01
MO Center= 3.3D-01, 2.7D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.286990 2 N py 14 7.215222 1 O s
133 -7.082639 5 C pz 372 7.099031 14 N s
336 -6.878470 12 C pz 132 6.662227 5 C py
46 -6.225928 2 N pz 72 -6.137280 3 O s
307 5.449448 11 C pz 103 -5.373499 4 C py
Vector 117 Occ=0.000000D+00 E= 4.235367D-01
MO Center= -6.2D-01, -7.5D-01, -8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.063241 10 C s 161 9.895335 6 C py
307 -9.848232 11 C pz 220 6.956582 8 C pz
306 6.740171 11 C py 372 -6.593945 14 N s
459 6.398777 18 H s 336 5.806099 12 C pz
132 -5.680800 5 C py 271 4.471673 10 C s
Vector 118 Occ=0.000000D+00 E= 4.248952D-01
MO Center= 2.8D-02, -7.6D-02, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.646049 12 C py 133 -4.299274 5 C pz
126 -4.251537 5 C s 275 3.880393 10 C s
352 -3.886295 13 H s 374 -3.712843 14 N py
219 3.679058 8 C py 132 3.474917 5 C py
155 3.358603 6 C s 160 3.309610 6 C px
Vector 119 Occ=0.000000D+00 E= 4.329295D-01
MO Center= -1.8D-01, 2.6D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 7.110857 14 N pz 307 -5.714278 11 C pz
430 4.681288 16 O s 401 -4.152024 15 O s
213 3.734650 8 C s 374 3.722957 14 N py
275 -3.700793 10 C s 161 3.561117 6 C py
459 3.389312 18 H s 246 3.206853 9 O s
Vector 120 Occ=0.000000D+00 E= 4.377873D-01
MO Center= -7.4D-01, -7.5D-02, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 8.304232 8 C px 305 -7.728075 11 C px
275 7.564639 10 C s 372 -6.106968 14 N s
334 5.673834 12 C px 306 5.577887 11 C py
336 4.649792 12 C pz 104 -3.974898 4 C pz
374 -3.889907 14 N py 401 3.789976 15 O s
Vector 121 Occ=0.000000D+00 E= 4.405044D-01
MO Center= 2.4D-01, 3.5D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.454780 8 C py 336 8.304991 12 C pz
307 -7.385933 11 C pz 104 -6.792077 4 C pz
103 -5.582806 4 C py 133 5.499148 5 C pz
220 5.018679 8 C pz 271 -4.120356 10 C s
162 -3.877951 6 C pz 44 -3.718064 2 N px
Vector 122 Occ=0.000000D+00 E= 4.453021D-01
MO Center= -9.3D-02, 3.0D-01, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.630073 8 C py 305 6.722214 11 C px
336 -6.057942 12 C pz 307 5.332550 11 C pz
306 -5.245092 11 C py 375 -5.201034 14 N pz
246 4.916188 9 O s 102 4.571760 4 C px
160 4.510850 6 C px 373 -4.430632 14 N px
Vector 123 Occ=0.000000D+00 E= 4.524861D-01
MO Center= 1.2D-01, 2.3D-01, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.834710 11 C pz 336 -6.202922 12 C pz
375 -6.193892 14 N pz 374 -6.075377 14 N py
335 -5.795051 12 C py 430 -5.775190 16 O s
97 -4.531027 4 C s 306 4.541375 11 C py
43 -4.283347 2 N s 104 4.304638 4 C pz
Vector 124 Occ=0.000000D+00 E= 4.527730D-01
MO Center= -1.5D+00, -1.4D+00, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.647355 8 C py 246 7.506394 9 O s
218 7.252990 8 C px 305 -4.740809 11 C px
275 4.696220 10 C s 271 -4.485316 10 C s
307 -3.953782 11 C pz 300 -3.402487 11 C s
220 3.369588 8 C pz 248 -3.262169 9 O py
Vector 125 Occ=0.000000D+00 E= 4.572489D-01
MO Center= 4.9D-01, 7.0D-01, 8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.051529 12 C py 102 7.014052 4 C px
336 -6.889197 12 C pz 219 6.645924 8 C py
43 6.525446 2 N s 372 -6.466988 14 N s
104 5.377418 4 C pz 329 5.293824 12 C s
133 -5.216647 5 C pz 275 4.884821 10 C s
Vector 126 Occ=0.000000D+00 E= 4.612125D-01
MO Center= 6.6D-02, -4.9D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.871008 10 C s 219 8.589350 8 C py
161 7.852731 6 C py 220 6.884934 8 C pz
132 -6.760200 5 C py 45 -6.598908 2 N py
103 6.592164 4 C py 218 5.987415 8 C px
459 4.595888 18 H s 101 -3.678891 4 C s
Vector 127 Occ=0.000000D+00 E= 4.709823D-01
MO Center= -5.2D-01, -3.9D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.493004 14 N py 219 8.465889 8 C py
220 -8.050584 8 C pz 401 -8.012993 15 O s
162 6.983339 6 C pz 306 -6.268820 11 C py
159 -6.007134 6 C s 336 5.756329 12 C pz
188 5.507922 7 O s 430 5.365106 16 O s
Vector 128 Occ=0.000000D+00 E= 4.730778D-01
MO Center= -1.2D-01, 1.5D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.416967 6 C px 188 5.338270 7 O s
374 -4.966747 14 N py 220 -4.755812 8 C pz
46 4.630854 2 N pz 300 -4.493160 11 C s
401 4.492616 15 O s 97 4.440644 4 C s
43 4.308084 2 N s 217 -4.171578 8 C s
Vector 129 Occ=0.000000D+00 E= 4.793157D-01
MO Center= 3.5D-01, 1.6D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.086681 3 O s 43 6.532062 2 N s
336 -6.038726 12 C pz 46 -5.918500 2 N pz
372 -5.898426 14 N s 131 5.613830 5 C px
102 -5.536785 4 C px 133 5.138843 5 C pz
307 4.541432 11 C pz 45 3.966158 2 N py
Vector 130 Occ=0.000000D+00 E= 4.835422D-01
MO Center= 1.6D-01, 2.6D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.615201 14 N s 430 -7.268362 16 O s
155 -4.895171 6 C s 133 -4.779789 5 C pz
46 4.372996 2 N pz 449 4.382862 17 H s
43 3.652708 2 N s 335 3.376909 12 C py
352 -3.321238 13 H s 14 -3.196208 1 O s
Vector 131 Occ=0.000000D+00 E= 4.945305D-01
MO Center= -7.1D-01, 1.2D-01, -9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 21.740239 14 N s 401 -8.219023 15 O s
161 6.477702 6 C py 430 -6.075958 16 O s
246 -5.687585 9 O s 459 5.681369 18 H s
213 5.648143 8 C s 43 4.848456 2 N s
14 -4.745655 1 O s 307 4.416339 11 C pz
Vector 132 Occ=0.000000D+00 E= 4.969632D-01
MO Center= -3.8D-01, -1.2D-01, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.607280 11 C pz 336 -14.668693 12 C pz
220 -9.048269 8 C pz 104 8.971803 4 C pz
102 8.193871 4 C px 162 7.816118 6 C pz
334 -7.335355 12 C px 46 -6.943497 2 N pz
246 -6.894733 9 O s 45 5.934342 2 N py
Vector 133 Occ=0.000000D+00 E= 4.984283D-01
MO Center= -4.0D-01, 3.0D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.176436 2 N s 372 8.876083 14 N s
133 8.720977 5 C pz 219 7.339527 8 C py
401 -7.248624 15 O s 72 -6.944016 3 O s
218 6.480066 8 C px 375 -6.245866 14 N pz
14 -5.445471 1 O s 374 5.266704 14 N py
Vector 134 Occ=0.000000D+00 E= 5.056611D-01
MO Center= -1.1D-01, 5.6D-02, 8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.460064 14 N s 307 8.368506 11 C pz
219 -7.549827 8 C py 220 -6.398159 8 C pz
188 5.905304 7 O s 246 -5.450150 9 O s
430 -5.047934 16 O s 335 -4.825079 12 C py
336 -4.536476 12 C pz 213 4.400875 8 C s
center of mass
--------------
x = 0.04103034 y = 0.08916536 z = 0.02524354
moments of inertia (a.u.)
------------------
4613.031215909095 -1027.215545320568 -1207.936348275952
-1027.215545320568 4065.143808640142 -207.963765382725
-1207.936348275952 -207.963765382725 3055.910938563994
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.576333 -0.131431 -0.131431 -0.313470
1 0 1 0 -1.398580 0.310992 0.310992 -2.020564
1 0 0 1 -0.821512 -1.191749 -1.191749 1.561987
2 2 0 0 -75.629621 -364.766871 -364.766871 653.904121
2 1 1 0 -7.166427 -276.817718 -276.817718 546.469008
2 1 0 1 -8.640043 -312.206294 -312.206294 615.772544
2 0 2 0 -78.036503 -529.269749 -529.269749 980.502995
2 0 1 1 3.666979 -59.090764 -59.090764 121.848507
2 0 0 2 -94.224256 -766.419456 -766.419456 1438.614655
Line search:
step= 1.00 grad=-2.5D-03 hess= 6.5D-04 energy= -831.890131 mode=downhill
new step= 1.91 predicted energy= -831.890670
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.04222828 0.68558364 3.28876032
2 N 7.0000 1.78151729 1.21899572 2.20607326
3 O 8.0000 2.21910379 2.32919757 1.89921972
4 C 6.0000 0.91749340 0.50972203 1.23059914
5 C 6.0000 0.45666359 -0.73368201 1.59664245
6 C 6.0000 -0.45499144 -1.52591986 0.74824494
7 O 8.0000 -1.76087121 -1.82169956 1.46628330
8 C 6.0000 -0.68919015 -0.84967435 -0.54509227
9 O 8.0000 -1.58768132 -1.42191317 -1.41866692
10 C 6.0000 -1.42444588 -2.81042098 -1.66365309
11 C 6.0000 -0.16192456 0.39492749 -0.84905715
12 C 6.0000 0.63761691 1.14146072 0.02521266
13 H 1.0000 0.98566141 2.12189963 -0.21970985
14 N 7.0000 -0.42495935 1.00069424 -2.17715368
15 O 8.0000 -0.55834817 2.22516573 -2.21115411
16 O 8.0000 -0.44061266 0.30135855 -3.18656061
17 H 1.0000 0.73254533 -1.11771928 2.56353028
18 H 1.0000 -0.11484327 -2.55953863 0.59809566
19 H 1.0000 -2.42250622 -1.25024827 1.05056181
20 H 1.0000 -2.02536045 -3.03195156 -2.54275011
21 H 1.0000 -1.75452691 -3.40993128 -0.81096242
22 H 1.0000 -0.37947724 -3.05432772 -1.87994280
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1023.7756010282
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.9159896060 -3.0688526814 1.7417480849
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 : 5.22103E-07
Largest S eigenvalue : 7.42720E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.22D-07 8.94D-07 1.43D-06 4.58D-06 6.23D-06 7.43D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 454.4
Time prior to 1st pass: 454.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8878451052 -1.86D+03 4.48D-04 1.63D-02 464.0
d= 0,ls=0.0,diis 2 -831.8905795539 -2.73D-03 1.04D-04 7.13D-04 473.7
d= 0,ls=0.0,diis 3 -831.8903088318 2.71D-04 8.22D-05 3.38D-03 483.3
d= 0,ls=0.0,diis 4 -831.8906555484 -3.47D-04 1.92D-05 1.59D-04 493.0
d= 0,ls=0.0,diis 5 -831.8906675121 -1.20D-05 9.06D-06 4.07D-05 502.6
d= 0,ls=0.0,diis 6 -831.8906710678 -3.56D-06 4.23D-06 3.99D-06 512.2
d= 0,ls=0.0,diis 7 -831.8906714801 -4.12D-07 1.38D-06 7.04D-07 521.9
Total DFT energy = -831.890671480056
One electron energy = -3186.184366022614
Coulomb energy = 1436.622246855222
Exchange-Corr. energy = -106.104153340855
Nuclear repulsion energy = 1023.775601028191
Numeric. integr. density = 112.000014114173
Total iterative time = 67.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.003620D+01
MO Center= 6.4D-01, 1.1D+00, 2.6D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.565127 12 C s 321 0.452443 12 C s
Vector 16 Occ=2.000000D+00 E=-1.107546D+00
MO Center= -4.6D-01, 1.1D+00, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389729 14 N s 422 0.271571 16 O s
393 0.266542 15 O s 368 0.162323 14 N s
426 0.156187 16 O s 397 0.151669 15 O s
Vector 17 Occ=2.000000D+00 E=-1.100323D+00
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390186 2 N s 64 0.270934 3 O s
6 0.266463 1 O s 10 0.156565 1 O s
68 0.156889 3 O s
Vector 18 Occ=2.000000D+00 E=-9.487391D-01
MO Center= -1.4D+00, -1.4D+00, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.487795 9 O s 242 0.313798 9 O s
234 -0.163814 9 O s
Vector 19 Occ=2.000000D+00 E=-9.311879D-01
MO Center= -5.1D-01, 1.1D+00, -2.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.356306 16 O s 393 0.351470 15 O s
426 -0.246233 16 O s 397 0.242902 15 O s
366 0.180382 14 N py
Vector 20 Occ=2.000000D+00 E=-9.247773D-01
MO Center= 2.0D+00, 1.4D+00, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359963 1 O s 64 -0.355988 3 O s
10 0.267090 1 O s 68 -0.262935 3 O s
37 -0.157511 2 N py
Vector 21 Occ=2.000000D+00 E=-8.676298D-01
MO Center= -1.7D+00, -1.7D+00, 1.2D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.501515 7 O s 184 0.363246 7 O s
176 -0.170958 7 O s 151 0.163661 6 C s
Vector 22 Occ=2.000000D+00 E=-7.467239D-01
MO Center= 2.3D-01, 2.7D-01, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.255841 11 C s 93 0.240430 4 C s
325 0.209654 12 C s 122 0.151325 5 C s
Vector 23 Occ=2.000000D+00 E=-6.903884D-01
MO Center= 4.0D-01, 4.7D-01, 1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.251778 4 C s 296 -0.235586 11 C s
Vector 24 Occ=2.000000D+00 E=-6.407143D-01
MO Center= -2.9D-01, -6.3D-01, 8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280554 6 C s 209 0.198231 8 C s
122 0.154839 5 C s
Vector 25 Occ=2.000000D+00 E=-6.066148D-01
MO Center= -7.4D-01, -1.6D+00, -6.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.345544 10 C s
Vector 26 Occ=2.000000D+00 E=-5.744312D-01
MO Center= 3.0D-01, 6.3D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.288412 12 C s 364 -0.228146 14 N s
422 0.150825 16 O s
Vector 27 Occ=2.000000D+00 E=-5.364752D-01
MO Center= 1.2D-01, -5.8D-01, 4.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.242011 5 C s 209 -0.211365 8 C s
35 -0.204364 2 N s 267 -0.175305 10 C s
238 0.158809 9 O s
Vector 28 Occ=2.000000D+00 E=-4.961128D-01
MO Center= -2.6D-01, -4.9D-01, 1.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236977 6 C s 325 0.168232 12 C s
Vector 29 Occ=2.000000D+00 E=-4.602235D-01
MO Center= 1.7D-01, 5.7D-01, -6.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.202671 16 O s 364 0.195360 14 N s
422 -0.189952 16 O s 397 -0.165955 15 O s
10 0.158436 1 O s 393 -0.157299 15 O s
35 -0.155759 2 N s
Vector 30 Occ=2.000000D+00 E=-4.428761D-01
MO Center= 7.4D-01, 8.8D-01, 4.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.175334 1 O s 68 0.166165 3 O s
6 0.160845 1 O s 64 0.150910 3 O s
Vector 31 Occ=2.000000D+00 E=-4.178208D-01
MO Center= -4.0D-01, 3.9D-01, -1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.259865 14 N px 361 0.171151 14 N px
369 0.164944 14 N px
Vector 32 Occ=2.000000D+00 E=-4.067029D-01
MO Center= 1.3D+00, 7.2D-01, 1.5D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.191070 2 N px 38 -0.162376 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.057750D-01
MO Center= 2.6D-01, -9.6D-02, 2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.208873 2 N px
Vector 34 Occ=2.000000D+00 E=-4.005542D-01
MO Center= -2.0D-01, 1.0D+00, -1.8D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.215584 16 O s 397 0.203303 15 O s
395 0.178241 15 O py 366 -0.177140 14 N py
422 -0.176875 16 O s 425 0.172941 16 O pz
393 0.168610 15 O s
Vector 35 Occ=2.000000D+00 E=-3.912964D-01
MO Center= 1.5D+00, 1.3D+00, 1.5D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.221182 1 O s 68 -0.219051 3 O s
9 0.182160 1 O pz 6 0.177533 1 O s
66 -0.176805 3 O py 37 0.175386 2 N py
64 -0.175204 3 O s
Vector 36 Occ=2.000000D+00 E=-3.895689D-01
MO Center= -4.1D-01, -2.1D-01, -2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.131158 14 N py 93 0.127129 4 C s
397 0.127537 15 O s
Vector 37 Occ=2.000000D+00 E=-3.656870D-01
MO Center= -2.0D-01, -3.3D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.173392 4 C s
Vector 38 Occ=2.000000D+00 E=-3.573400D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.175351 10 C px 239 0.154550 9 O px
Vector 39 Occ=2.000000D+00 E=-3.522756D-01
MO Center= -6.3D-01, -1.1D+00, -2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.168709 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.199619D-01
MO Center= -5.3D-01, -1.1D+00, 2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.153987 6 C px
Vector 41 Occ=2.000000D+00 E=-3.109038D-01
MO Center= -7.6D-01, -1.7D+00, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.168495 6 C py 457 -0.158194 18 H s
Vector 42 Occ=2.000000D+00 E=-2.945516D-01
MO Center= -2.7D-02, -3.2D-01, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.149527 8 C s 327 0.145113 12 C py
Vector 43 Occ=2.000000D+00 E=-2.684277D-01
MO Center= 1.9D-01, -3.5D-01, 9.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.179626 5 C pz 447 0.161630 17 H s
Vector 44 Occ=2.000000D+00 E=-2.545516D-01
MO Center= -1.1D+00, -1.5D+00, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.178860 9 O px 183 0.153422 7 O pz
243 0.152984 9 O px
Vector 45 Occ=2.000000D+00 E=-2.277230D-01
MO Center= -1.1D+00, -1.1D+00, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.216652 6 C s 182 -0.187596 7 O py
183 0.186374 7 O pz 187 0.165848 7 O pz
186 -0.161302 7 O py
Vector 46 Occ=2.000000D+00 E=-2.190541D-01
MO Center= -2.2D-01, -2.8D-01, -4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.138455 11 C px 424 -0.131697 16 O py
Vector 47 Occ=2.000000D+00 E=-2.061486D-01
MO Center= -3.6D-01, 2.0D-01, -1.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.159548 16 O pz
Vector 48 Occ=2.000000D+00 E=-1.968933D-01
MO Center= -2.2D-02, 1.2D+00, -1.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.279533 16 O px 394 0.255218 15 O px
427 -0.254509 16 O px 398 0.233524 15 O px
307 0.221069 11 C pz 372 0.205527 14 N s
419 -0.192205 16 O px 390 0.175165 15 O px
Vector 49 Occ=2.000000D+00 E=-1.936581D-01
MO Center= 2.1D+00, 1.5D+00, 2.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.266597 3 O px 7 -0.241623 1 O px
69 0.242830 3 O px 11 -0.220336 1 O px
61 0.183241 3 O px 3 -0.165805 1 O px
Vector 50 Occ=2.000000D+00 E=-1.921072D-01
MO Center= 1.2D+00, 1.2D+00, 1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.211746 3 O pz 71 0.201288 3 O pz
7 0.155783 1 O px
Vector 51 Occ=2.000000D+00 E=-1.825982D-01
MO Center= -3.7D-01, 9.2D-01, -1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.312952 15 O pz 400 0.292047 15 O pz
392 0.217995 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.713317D-01
MO Center= 1.0D+00, 8.7D-01, 8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.236580 1 O py 12 0.217008 1 O py
67 -0.214423 3 O pz 71 -0.196074 3 O pz
424 -0.180287 16 O py 4 0.165022 1 O py
428 -0.165714 16 O py
Vector 53 Occ=2.000000D+00 E=-1.675894D-01
MO Center= 4.0D-02, 1.8D-01, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.209730 16 O py 428 0.188506 16 O py
241 -0.182853 9 O pz 245 -0.173783 9 O pz
67 -0.167079 3 O pz 71 -0.154223 3 O pz
Vector 54 Occ=2.000000D+00 E=-1.551443D-01
MO Center= -1.2D+00, -1.5D+00, 1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.276429 7 O py 186 0.257561 7 O py
183 0.243752 7 O pz 187 0.244163 7 O pz
178 0.192172 7 O py 179 0.169632 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.301676D-01
MO Center= -8.9D-02, -1.2D-01, -1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.169712 11 C px 301 0.152167 11 C px
Vector 56 Occ=2.000000D+00 E=-3.673736D-02
MO Center= -3.0D-02, -3.8D-01, 4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.194097 5 C px 330 -0.188679 12 C px
326 -0.184361 12 C px 123 0.161976 5 C px
210 0.162269 8 C px 458 -0.161168 18 H s
214 0.160029 8 C px
Vector 57 Occ=0.000000D+00 E= 3.455698D-02
MO Center= 8.9D-01, 7.4D-01, 8.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.248020 10 C s 40 0.240208 2 N px
161 -0.209870 6 C py 36 0.208139 2 N px
459 -0.205635 18 H s 369 -0.194624 14 N px
365 -0.166458 14 N px 69 -0.163918 3 O px
499 0.163754 22 H s 11 -0.155224 1 O px
Vector 58 Occ=0.000000D+00 E= 3.624554D-02
MO Center= 2.8D-01, 1.1D+00, -8.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.335798 14 N px 365 0.286835 14 N px
427 -0.224861 16 O px 398 -0.218861 15 O px
423 -0.200605 16 O px 394 -0.194469 15 O px
361 0.191561 14 N px 40 0.184036 2 N px
352 -0.180457 13 H s 335 0.174594 12 C py
Vector 59 Occ=0.000000D+00 E= 8.051801D-02
MO Center= -1.6D+00, -4.1D+00, -2.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.599471 10 C s 479 -2.272677 20 H s
489 -1.621535 21 H s 499 -1.403131 22 H s
220 1.288891 8 C pz 161 -1.042080 6 C py
372 -0.966725 14 N s 246 -0.944554 9 O s
271 0.904025 10 C s 307 -0.845962 11 C pz
Vector 60 Occ=0.000000D+00 E= 1.051691D-01
MO Center= -7.2D-01, -2.9D+00, -5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.906303 18 H s 479 -3.511725 20 H s
161 2.414722 6 C py 219 -2.274277 8 C py
278 -1.830318 10 C pz 449 1.680109 17 H s
275 -1.494477 10 C s 499 1.415208 22 H s
160 -1.345118 6 C px 276 -1.269680 10 C px
Vector 61 Occ=0.000000D+00 E= 1.061274D-01
MO Center= -2.1D+00, -1.4D+00, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.106172 10 C s 449 2.400332 17 H s
469 2.003906 19 H s 133 -1.622217 5 C pz
130 -1.555924 5 C s 217 -1.428171 8 C s
219 1.367660 8 C py 499 -1.359990 22 H s
159 -1.341750 6 C s 160 1.246963 6 C px
Vector 62 Occ=0.000000D+00 E= 1.173709D-01
MO Center= 2.4D-02, -5.4D-01, -9.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.343827 13 H s 335 -3.672877 12 C py
489 -2.972888 21 H s 307 -2.561394 11 C pz
372 -2.454137 14 N s 43 -1.986130 2 N s
499 1.944726 22 H s 306 1.897815 11 C py
220 1.448402 8 C pz 336 1.328014 12 C pz
Vector 63 Occ=0.000000D+00 E= 1.260598D-01
MO Center= -1.5D-01, -2.2D+00, 6.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.540536 17 H s 133 -3.781652 5 C pz
499 -3.695690 22 H s 479 3.578954 20 H s
276 1.808059 10 C px 130 -1.641659 5 C s
162 1.497086 6 C pz 104 1.435195 4 C pz
278 1.331227 10 C pz 336 -1.208636 12 C pz
Vector 64 Occ=0.000000D+00 E= 1.287803D-01
MO Center= 2.2D-01, -1.6D-01, -4.1D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 6.092669 13 H s 335 -4.964937 12 C py
449 -4.093240 17 H s 489 3.502500 21 H s
275 -3.322423 10 C s 219 -3.303173 8 C py
133 3.055887 5 C pz 132 -2.216654 5 C py
278 -1.952765 10 C pz 479 -1.700620 20 H s
Vector 65 Occ=0.000000D+00 E= 1.391723D-01
MO Center= 1.9D-01, -1.6D-01, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.877614 8 C py 449 -1.883914 17 H s
43 1.557288 2 N s 102 -1.405765 4 C px
220 1.387262 8 C pz 133 1.284393 5 C pz
479 1.208598 20 H s 307 -1.163046 11 C pz
131 1.103922 5 C px 335 1.064212 12 C py
Vector 66 Occ=0.000000D+00 E= 1.421455D-01
MO Center= -5.3D-01, -2.5D+00, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.922675 18 H s 161 4.839481 6 C py
449 -3.414971 17 H s 275 3.302993 10 C s
499 -2.991637 22 H s 133 2.392925 5 C pz
307 -1.995967 11 C pz 132 -1.760597 5 C py
336 1.763107 12 C pz 104 -1.648648 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.604157D-01
MO Center= 7.8D-01, 1.1D-01, 6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.968246 2 N s 104 -4.895888 4 C pz
102 -3.965165 4 C px 307 -3.685626 11 C pz
449 3.322166 17 H s 103 -3.285357 4 C py
161 -3.013526 6 C py 459 -2.497278 18 H s
336 1.941662 12 C pz 97 -1.751596 4 C s
Vector 68 Occ=0.000000D+00 E= 1.615126D-01
MO Center= -9.0D-01, -2.2D+00, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 -5.430732 21 H s 459 5.286400 18 H s
372 4.046864 14 N s 449 -3.565985 17 H s
307 3.444054 11 C pz 220 -3.186083 8 C pz
133 2.958184 5 C pz 479 2.774143 20 H s
499 -2.451348 22 H s 159 -2.220191 6 C s
Vector 69 Occ=0.000000D+00 E= 1.722409D-01
MO Center= -7.3D-01, -2.7D-02, -9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.717450 14 N s 307 3.832698 11 C pz
275 3.037849 10 C s 306 -2.613029 11 C py
277 2.302779 10 C py 220 2.254168 8 C pz
352 2.256123 13 H s 161 -2.230082 6 C py
72 -2.117014 3 O s 43 1.969661 2 N s
Vector 70 Occ=0.000000D+00 E= 1.794638D-01
MO Center= -4.9D-01, -6.7D-01, -4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.903015 2 N s 307 3.551435 11 C pz
499 3.425657 22 H s 275 -2.884635 10 C s
372 2.750498 14 N s 352 2.701443 13 H s
220 -2.429458 8 C pz 102 -2.373651 4 C px
304 -2.338468 11 C s 159 -2.287479 6 C s
Vector 71 Occ=0.000000D+00 E= 1.858399D-01
MO Center= -1.3D-01, -2.7D-01, 8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.814209 2 N s 161 -3.607462 6 C py
459 -3.294878 18 H s 218 -2.813060 8 C px
160 2.782930 6 C px 306 -2.465673 11 C py
103 -1.885424 4 C py 219 1.722870 8 C py
246 -1.683508 9 O s 372 1.639945 14 N s
Vector 72 Occ=0.000000D+00 E= 1.937553D-01
MO Center= -8.0D-01, -3.1D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.421605 8 C py 275 7.340058 10 C s
372 4.737834 14 N s 43 3.919728 2 N s
160 3.839321 6 C px 218 3.178042 8 C px
217 -3.043822 8 C s 335 3.039772 12 C py
220 3.006115 8 C pz 277 2.766661 10 C py
Vector 73 Occ=0.000000D+00 E= 1.968929D-01
MO Center= -1.0D+00, -2.4D+00, -4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.135019 10 C s 489 -4.233466 21 H s
161 -3.421982 6 C py 43 3.371943 2 N s
479 -3.295613 20 H s 159 2.747768 6 C s
246 -2.634166 9 O s 372 -2.623305 14 N s
130 2.549884 5 C s 160 -2.392448 6 C px
Vector 74 Occ=0.000000D+00 E= 1.989232D-01
MO Center= 3.5D-01, -7.5D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.115132 10 C s 43 -4.082506 2 N s
219 4.091351 8 C py 372 -3.938732 14 N s
220 3.467860 8 C pz 218 3.350663 8 C px
161 -3.265754 6 C py 459 -3.221398 18 H s
14 2.599763 1 O s 499 -1.940100 22 H s
Vector 75 Occ=0.000000D+00 E= 2.057464D-01
MO Center= -5.3D-01, -3.4D-01, -7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.576984 10 C s 43 -4.670799 2 N s
489 -3.315112 21 H s 278 3.131651 10 C pz
219 2.967604 8 C py 102 2.835656 4 C px
218 2.820422 8 C px 220 2.770004 8 C pz
72 2.252507 3 O s 401 -2.257946 15 O s
Vector 76 Occ=0.000000D+00 E= 2.140749D-01
MO Center= -2.4D-01, -1.3D+00, -8.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 5.091755 20 H s 278 4.493900 10 C pz
219 3.331329 8 C py 275 -3.105835 10 C s
459 -3.062318 18 H s 372 -2.536465 14 N s
306 -2.470259 11 C py 161 -2.399985 6 C py
489 -2.396544 21 H s 43 2.193027 2 N s
Vector 77 Occ=0.000000D+00 E= 2.211317D-01
MO Center= -2.7D-01, -1.6D+00, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.506467 10 C s 219 5.195494 8 C py
479 5.211827 20 H s 276 5.185717 10 C px
459 -4.611737 18 H s 449 4.586183 17 H s
499 -4.205435 22 H s 278 4.127965 10 C pz
160 4.081359 6 C px 217 -3.328117 8 C s
Vector 78 Occ=0.000000D+00 E= 2.233913D-01
MO Center= 2.5D-01, -1.3D+00, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.892032 10 C s 459 5.497343 18 H s
133 -4.343465 5 C pz 449 4.121261 17 H s
489 -3.644191 21 H s 161 3.267912 6 C py
130 -2.562963 5 C s 335 -2.398289 12 C py
159 -2.280039 6 C s 126 2.160995 5 C s
Vector 79 Occ=0.000000D+00 E= 2.284530D-01
MO Center= -3.1D-01, 1.8D-01, -8.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.242083 10 C s 401 6.102481 15 O s
372 -4.478130 14 N s 219 4.351140 8 C py
374 -4.362257 14 N py 307 -3.239437 11 C pz
161 3.051555 6 C py 217 -2.893029 8 C s
335 2.838703 12 C py 430 -2.817705 16 O s
Vector 80 Occ=0.000000D+00 E= 2.320784D-01
MO Center= 4.5D-01, 2.6D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.385072 10 C s 336 4.281302 12 C pz
459 -3.883485 18 H s 307 -3.659513 11 C pz
219 3.549338 8 C py 218 3.477003 8 C px
305 -3.361902 11 C px 104 -2.905540 4 C pz
72 -2.889535 3 O s 372 -2.868555 14 N s
Vector 81 Occ=0.000000D+00 E= 2.353866D-01
MO Center= 7.5D-01, -2.8D-02, 8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.679436 2 N s 133 5.583328 5 C pz
335 -5.114860 12 C py 132 -4.895405 5 C py
449 -4.836867 17 H s 162 -4.311529 6 C pz
352 4.316066 13 H s 102 -3.806150 4 C px
275 -3.021388 10 C s 131 2.817065 5 C px
Vector 82 Occ=0.000000D+00 E= 2.359393D-01
MO Center= 8.7D-02, -1.4D-02, -4.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.994562 2 N s 104 -6.851557 4 C pz
372 -6.878471 14 N s 307 -5.921476 11 C pz
352 -5.589374 13 H s 335 5.499882 12 C py
14 -4.863711 1 O s 459 4.155481 18 H s
218 3.913937 8 C px 102 -3.674171 4 C px
Vector 83 Occ=0.000000D+00 E= 2.425234D-01
MO Center= -4.5D-01, -7.2D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.561132 14 N s 307 7.438445 11 C pz
219 -5.243108 8 C py 161 5.047916 6 C py
430 -4.672214 16 O s 459 4.390251 18 H s
220 -4.366221 8 C pz 275 -4.020535 10 C s
14 3.801743 1 O s 336 -3.312452 12 C pz
Vector 84 Occ=0.000000D+00 E= 2.471036D-01
MO Center= -2.5D-01, -6.4D-01, -5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.757187 10 C s 335 7.517359 12 C py
372 7.369163 14 N s 352 -6.294410 13 H s
162 5.475196 6 C pz 133 -5.282436 5 C pz
161 5.077663 6 C py 479 4.421848 20 H s
306 -4.214677 11 C py 307 4.178014 11 C pz
Vector 85 Occ=0.000000D+00 E= 2.528941D-01
MO Center= 4.4D-01, -1.2D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.178229 11 C pz 372 6.271885 14 N s
449 -4.725065 17 H s 131 4.697289 5 C px
336 -4.173828 12 C pz 352 -3.925858 13 H s
334 3.786623 12 C px 102 -3.754691 4 C px
133 3.361915 5 C pz 375 -2.931338 14 N pz
Vector 86 Occ=0.000000D+00 E= 2.600046D-01
MO Center= -8.0D-01, -4.7D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 8.206415 8 C px 305 -7.283311 11 C px
160 -5.697356 6 C px 374 -5.277818 14 N py
306 5.205613 11 C py 401 5.123066 15 O s
430 -4.613966 16 O s 220 4.386134 8 C pz
499 3.571363 22 H s 334 3.447211 12 C px
Vector 87 Occ=0.000000D+00 E= 2.635633D-01
MO Center= -4.3D-02, -1.1D+00, 7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.036841 10 C s 459 8.440323 18 H s
449 -7.692105 17 H s 133 7.627087 5 C pz
161 6.983496 6 C py 43 6.379834 2 N s
372 -4.976813 14 N s 14 -4.914156 1 O s
217 -4.052232 8 C s 104 -3.964129 4 C pz
Vector 88 Occ=0.000000D+00 E= 2.672127D-01
MO Center= 1.1D-01, -7.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -8.393416 11 C pz 43 8.034774 2 N s
103 -6.348061 4 C py 72 -6.141487 3 O s
104 -5.724298 4 C pz 430 5.569455 16 O s
219 5.103478 8 C py 335 5.104893 12 C py
374 4.916859 14 N py 372 -4.724106 14 N s
Vector 89 Occ=0.000000D+00 E= 2.695217D-01
MO Center= 1.3D-01, 4.8D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.745073 14 N s 430 -5.962002 16 O s
14 -4.649625 1 O s 104 -4.515450 4 C pz
335 3.981090 12 C py 43 3.705038 2 N s
161 -3.706372 6 C py 103 -3.542754 4 C py
133 3.290720 5 C pz 306 -3.296181 11 C py
Vector 90 Occ=0.000000D+00 E= 2.729929D-01
MO Center= 5.4D-01, 1.9D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.902293 2 N s 102 -8.655906 4 C px
103 -6.373011 4 C py 305 -5.793227 11 C px
14 -5.379802 1 O s 104 -5.327572 4 C pz
334 4.913946 12 C px 220 -4.292445 8 C pz
131 3.103870 5 C px 275 -2.898083 10 C s
Vector 91 Occ=0.000000D+00 E= 2.791449D-01
MO Center= 1.8D-01, -3.0D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.581892 2 N s 372 6.519136 14 N s
104 -6.094540 4 C pz 220 5.627619 8 C pz
133 4.667153 5 C pz 162 -4.433658 6 C pz
219 4.169063 8 C py 335 3.873217 12 C py
102 -3.675106 4 C px 489 3.592219 21 H s
Vector 92 Occ=0.000000D+00 E= 2.817259D-01
MO Center= 5.5D-01, 4.2D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.815797 12 C pz 307 -8.656892 11 C pz
72 7.861328 3 O s 45 -6.885277 2 N py
132 -6.292492 5 C py 161 5.531565 6 C py
46 5.373103 2 N pz 103 5.358534 4 C py
335 -5.298020 12 C py 104 -4.993822 4 C pz
Vector 93 Occ=0.000000D+00 E= 2.937035D-01
MO Center= -4.5D-01, -1.5D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.054684 8 C py 14 3.202903 1 O s
103 -3.196893 4 C py 45 3.132838 2 N py
372 -3.111153 14 N s 275 3.034167 10 C s
72 -2.851106 3 O s 46 -2.798762 2 N pz
162 2.385835 6 C pz 104 2.332697 4 C pz
Vector 94 Occ=0.000000D+00 E= 2.986660D-01
MO Center= -2.4D-01, -6.3D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 11.222933 11 C py 372 -8.921592 14 N s
219 -8.096996 8 C py 307 -7.855208 11 C pz
374 -6.744852 14 N py 401 6.145646 15 O s
220 3.890049 8 C pz 130 3.506051 5 C s
161 3.456342 6 C py 131 -3.306519 5 C px
Vector 95 Occ=0.000000D+00 E= 3.029138D-01
MO Center= 3.3D-01, 9.1D-02, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.259561 2 N s 372 10.178540 14 N s
307 6.251368 11 C pz 159 -4.725609 6 C s
130 -4.388666 5 C s 304 -4.129617 11 C s
104 -4.007206 4 C pz 97 -3.943975 4 C s
102 -3.827296 4 C px 275 3.740646 10 C s
Vector 96 Occ=0.000000D+00 E= 3.075446D-01
MO Center= -2.1D-01, -2.7D-01, -2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.696152 2 N s 219 -11.512478 8 C py
102 -7.933828 4 C px 372 7.891361 14 N s
104 -7.805268 4 C pz 220 -7.833062 8 C pz
275 -6.834395 10 C s 72 -5.122579 3 O s
103 -5.064303 4 C py 218 -4.908665 8 C px
Vector 97 Occ=0.000000D+00 E= 3.095594D-01
MO Center= -1.7D-01, -1.4D+00, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.220251 14 N s 307 5.875272 11 C pz
161 5.016935 6 C py 278 4.983008 10 C pz
162 4.900438 6 C pz 103 3.874324 4 C py
132 -3.777676 5 C py 220 -3.639670 8 C pz
159 -3.469403 6 C s 479 3.359019 20 H s
Vector 98 Occ=0.000000D+00 E= 3.171341D-01
MO Center= 4.7D-01, 2.4D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 18.162482 11 C pz 372 16.463647 14 N s
43 -11.050764 2 N s 336 -10.614373 12 C pz
104 8.883678 4 C pz 14 6.671787 1 O s
102 6.676589 4 C px 430 -6.492344 16 O s
45 5.299001 2 N py 46 -4.409176 2 N pz
Vector 99 Occ=0.000000D+00 E= 3.202850D-01
MO Center= 8.6D-02, 3.9D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.846587 11 C pz 372 6.177325 14 N s
336 -4.932257 12 C pz 46 -4.513690 2 N pz
161 -4.377715 6 C py 306 -4.139112 11 C py
14 3.799318 1 O s 300 -3.607300 11 C s
219 3.181051 8 C py 104 3.160196 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.315753D-01
MO Center= 7.7D-04, 6.7D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.541779 2 N s 372 -9.638905 14 N s
102 -5.802691 4 C px 220 -5.772615 8 C pz
104 -5.477639 4 C pz 103 -4.458187 4 C py
305 -4.422046 11 C px 14 -2.926370 1 O s
72 -2.798493 3 O s 160 -2.666087 6 C px
Vector 101 Occ=0.000000D+00 E= 3.350875D-01
MO Center= -5.2D-02, -1.1D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.912297 8 C py 220 4.769960 8 C pz
307 -3.986737 11 C pz 43 3.843078 2 N s
246 3.774287 9 O s 160 3.701595 6 C px
133 3.476156 5 C pz 336 3.446786 12 C pz
103 -3.184295 4 C py 275 3.092226 10 C s
Vector 102 Occ=0.000000D+00 E= 3.405340D-01
MO Center= -5.4D-02, -3.0D-01, 8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.568852 10 C s 220 9.587296 8 C pz
219 9.115100 8 C py 307 -6.609740 11 C pz
218 6.179335 8 C px 336 3.927551 12 C pz
43 -3.785379 2 N s 335 3.747778 12 C py
217 -3.648472 8 C s 72 3.496428 3 O s
Vector 103 Occ=0.000000D+00 E= 3.475915D-01
MO Center= 1.6D-01, 9.4D-02, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.440501 14 N s 275 7.125457 10 C s
43 6.516627 2 N s 220 5.857743 8 C pz
132 -5.541043 5 C py 45 -4.961189 2 N py
14 -4.146671 1 O s 401 -4.158467 15 O s
336 3.781568 12 C pz 161 3.696857 6 C py
Vector 104 Occ=0.000000D+00 E= 3.571913D-01
MO Center= -2.5D-01, 1.2D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.455919 2 N s 220 6.657273 8 C pz
219 6.301144 8 C py 161 -5.184027 6 C py
102 -4.410248 4 C px 72 -4.156024 3 O s
217 -4.170706 8 C s 103 -3.802922 4 C py
218 3.775444 8 C px 307 -3.783716 11 C pz
Vector 105 Occ=0.000000D+00 E= 3.613062D-01
MO Center= -1.5D-01, -1.7D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.335742 14 N s 219 6.889786 8 C py
306 -6.376274 11 C py 220 5.288979 8 C pz
305 5.278638 11 C px 133 4.328617 5 C pz
336 3.298730 12 C pz 188 2.963735 7 O s
218 -2.822885 8 C px 246 2.805607 9 O s
Vector 106 Occ=0.000000D+00 E= 3.651719D-01
MO Center= 1.2D-01, -4.6D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.434007 10 C s 43 -4.519560 2 N s
220 4.240000 8 C pz 459 -3.788842 18 H s
155 3.731528 6 C s 219 3.433763 8 C py
458 -3.431338 18 H s 278 3.376976 10 C pz
276 3.109423 10 C px 161 -2.937349 6 C py
Vector 107 Occ=0.000000D+00 E= 3.736674D-01
MO Center= -3.0D-02, -3.4D-01, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.462621 11 C pz 372 11.277133 14 N s
275 -10.138919 10 C s 220 -9.003470 8 C pz
219 -7.839983 8 C py 336 -6.516283 12 C pz
162 5.610176 6 C pz 161 5.407621 6 C py
430 -4.650312 16 O s 374 -3.762289 14 N py
Vector 108 Occ=0.000000D+00 E= 3.776978D-01
MO Center= 2.4D-01, -4.0D-01, 8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.540387 10 C s 219 7.199200 8 C py
133 -5.976132 5 C pz 162 4.607890 6 C pz
372 -3.942124 14 N s 449 3.644080 17 H s
278 3.543192 10 C pz 217 -3.494937 8 C s
218 2.814226 8 C px 130 -2.650962 5 C s
Vector 109 Occ=0.000000D+00 E= 3.813492D-01
MO Center= -1.1D-01, -3.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.145650 10 C s 307 9.972760 11 C pz
336 -7.850026 12 C pz 220 -5.106018 8 C pz
162 4.491475 6 C pz 104 3.823583 4 C pz
498 -3.419188 22 H s 160 3.316479 6 C px
334 -3.071608 12 C px 271 3.042846 10 C s
Vector 110 Occ=0.000000D+00 E= 3.874586D-01
MO Center= -4.2D-02, 2.5D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.239847 5 C pz 220 6.013656 8 C pz
449 -5.420180 17 H s 219 4.024222 8 C py
162 -3.850690 6 C pz 335 3.675037 12 C py
336 -3.491007 12 C pz 304 3.376315 11 C s
45 3.310884 2 N py 14 3.132412 1 O s
Vector 111 Occ=0.000000D+00 E= 3.965268D-01
MO Center= 2.1D-01, 2.5D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.475952 4 C pz 336 -7.917221 12 C pz
102 6.998288 4 C px 305 6.922609 11 C px
160 6.382715 6 C px 334 -6.244602 12 C px
218 -5.292156 8 C px 372 -5.220868 14 N s
103 4.855809 4 C py 131 -4.636505 5 C px
Vector 112 Occ=0.000000D+00 E= 3.976150D-01
MO Center= 1.1D-01, 4.5D-01, -8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.496898 12 C py 306 -6.608129 11 C py
352 -6.488464 13 H s 374 6.236781 14 N py
219 5.633220 8 C py 351 -3.959679 13 H s
213 -3.875178 8 C s 155 3.837594 6 C s
334 3.845244 12 C px 430 3.856462 16 O s
Vector 113 Occ=0.000000D+00 E= 4.015582D-01
MO Center= -2.1D-01, -3.9D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.498599 6 C py 219 -6.261479 8 C py
275 -6.240589 10 C s 218 -4.999756 8 C px
459 4.693675 18 H s 132 -3.749114 5 C py
372 3.446564 14 N s 305 3.322939 11 C px
43 3.092597 2 N s 102 3.098742 4 C px
Vector 114 Occ=0.000000D+00 E= 4.053986D-01
MO Center= -1.2D-03, 6.2D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.118453 10 C s 336 -4.847089 12 C pz
305 4.536054 11 C px 307 4.475016 11 C pz
459 4.087322 18 H s 373 -3.613907 14 N px
372 -3.590973 14 N s 161 3.562676 6 C py
131 3.435817 5 C px 449 -3.427980 17 H s
Vector 115 Occ=0.000000D+00 E= 4.139689D-01
MO Center= 5.0D-01, 3.3D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.861388 12 C py 219 5.787612 8 C py
46 5.445515 2 N pz 72 4.969961 3 O s
14 -4.803300 1 O s 45 -4.415006 2 N py
275 4.313340 10 C s 352 -4.326801 13 H s
161 -4.247211 6 C py 160 4.197759 6 C px
Vector 116 Occ=0.000000D+00 E= 4.195735D-01
MO Center= 2.8D-01, 5.0D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.617488 2 N py 372 8.548659 14 N s
14 7.446428 1 O s 307 7.478511 11 C pz
336 -7.385284 12 C pz 132 6.576520 5 C py
46 -6.423690 2 N pz 72 -6.322963 3 O s
133 -6.215251 5 C pz 103 -5.163552 4 C py
Vector 117 Occ=0.000000D+00 E= 4.229279D-01
MO Center= -8.1D-01, -1.1D+00, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.690689 10 C s 161 7.762074 6 C py
307 -7.208764 11 C pz 220 5.924598 8 C pz
306 4.461098 11 C py 374 -4.479605 14 N py
335 4.360458 12 C py 126 -4.190342 5 C s
459 4.117716 18 H s 217 -4.047370 8 C s
Vector 118 Occ=0.000000D+00 E= 4.250351D-01
MO Center= 2.0D-01, 1.5D-02, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.661439 11 C pz 336 -6.667970 12 C pz
161 -6.222235 6 C py 132 6.110760 5 C py
335 5.572254 12 C py 275 -5.411706 10 C s
372 5.433995 14 N s 46 -4.863609 2 N pz
271 -4.662555 10 C s 104 4.596285 4 C pz
Vector 119 Occ=0.000000D+00 E= 4.345344D-01
MO Center= -2.0D-01, 3.0D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 -7.509502 14 N pz 307 7.001507 11 C pz
161 -4.437472 6 C py 430 -4.326741 16 O s
275 4.221027 10 C s 213 -4.033490 8 C s
459 -3.741844 18 H s 401 3.520729 15 O s
336 -3.316945 12 C pz 246 -3.058754 9 O s
Vector 120 Occ=0.000000D+00 E= 4.377969D-01
MO Center= -5.7D-01, -4.2D-02, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -7.994361 11 C px 218 7.435199 8 C px
275 6.773500 10 C s 334 5.960891 12 C px
372 -5.440371 14 N s 336 5.335675 12 C pz
104 -4.915664 4 C pz 401 4.290238 15 O s
374 -4.091226 14 N py 306 4.047021 11 C py
Vector 121 Occ=0.000000D+00 E= 4.399509D-01
MO Center= 4.9D-02, 2.5D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.541244 12 C pz 219 6.685890 8 C py
307 -6.377872 11 C pz 104 -6.107133 4 C pz
103 -5.507068 4 C py 133 5.355058 5 C pz
220 4.916677 8 C pz 162 -4.555394 6 C pz
271 -4.257431 10 C s 161 -3.999601 6 C py
Vector 122 Occ=0.000000D+00 E= 4.462726D-01
MO Center= -1.3D-01, 1.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.170036 8 C py 305 7.071226 11 C px
336 -6.187929 12 C pz 102 5.355946 4 C px
306 -5.367515 11 C py 246 4.813612 9 O s
335 4.677025 12 C py 160 4.640315 6 C px
307 4.625906 11 C pz 373 -4.649032 14 N px
Vector 123 Occ=0.000000D+00 E= 4.520040D-01
MO Center= -1.7D-01, 3.6D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.013315 8 C py 307 -8.024242 11 C pz
335 7.292976 12 C py 375 5.597994 14 N pz
275 5.547500 10 C s 336 5.392307 12 C pz
374 5.375541 14 N py 430 5.330069 16 O s
306 -5.194282 11 C py 43 4.831243 2 N s
Vector 124 Occ=0.000000D+00 E= 4.547863D-01
MO Center= -6.2D-01, -6.4D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.721794 8 C py 246 7.856113 9 O s
102 5.235977 4 C px 218 4.933724 8 C px
44 -4.318735 2 N px 271 -4.201586 10 C s
133 -4.068138 5 C pz 220 3.882906 8 C pz
275 3.868822 10 C s 97 -3.822958 4 C s
Vector 125 Occ=0.000000D+00 E= 4.561823D-01
MO Center= -2.5D-01, 1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -5.995628 12 C pz 43 5.528480 2 N s
335 5.528044 12 C py 372 -5.285822 14 N s
430 4.766369 16 O s 102 4.583063 4 C px
329 4.394633 12 C s 133 -3.981924 5 C pz
104 3.876513 4 C pz 155 -3.799096 6 C s
Vector 126 Occ=0.000000D+00 E= 4.609004D-01
MO Center= 2.4D-02, -4.9D-01, 8.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.234567 10 C s 219 9.163342 8 C py
161 7.709125 6 C py 220 7.287795 8 C pz
132 -6.610804 5 C py 45 -6.553640 2 N py
103 6.287785 4 C py 218 6.144404 8 C px
459 4.536656 18 H s 307 -4.098887 11 C pz
Vector 127 Occ=0.000000D+00 E= 4.701630D-01
MO Center= -7.2D-01, -7.9D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.319965 8 C py 220 -8.540152 8 C pz
374 7.509208 14 N py 188 6.940828 7 O s
162 6.764383 6 C pz 159 -6.653330 6 C s
160 6.336197 6 C px 102 -5.571588 4 C px
401 -5.249830 15 O s 217 -5.207921 8 C s
Vector 128 Occ=0.000000D+00 E= 4.718586D-01
MO Center= 1.4D-01, 6.2D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 8.395733 14 N py 401 -6.985349 15 O s
306 -5.051460 11 C py 46 -5.009143 2 N pz
97 -4.908656 4 C s 43 -4.787469 2 N s
300 4.593584 11 C s 14 4.456391 1 O s
104 3.805173 4 C pz 160 -3.431048 6 C px
Vector 129 Occ=0.000000D+00 E= 4.787530D-01
MO Center= 3.1D-01, 1.4D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.147762 2 N s 336 -7.109063 12 C pz
72 -6.980753 3 O s 46 -5.604401 2 N pz
307 5.332859 11 C pz 131 4.976314 5 C px
102 -4.725375 4 C px 162 -4.613711 6 C pz
133 4.396682 5 C pz 329 3.732686 12 C s
Vector 130 Occ=0.000000D+00 E= 4.830550D-01
MO Center= 2.1D-01, 2.6D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.069715 14 N s 430 -8.106042 16 O s
133 -5.629313 5 C pz 155 -4.939944 6 C s
46 4.873594 2 N pz 449 4.478831 17 H s
43 4.433050 2 N s 14 -3.953700 1 O s
335 3.807482 12 C py 352 -3.402374 13 H s
Vector 131 Occ=0.000000D+00 E= 4.936245D-01
MO Center= -7.8D-01, 3.0D-02, -8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 21.601232 14 N s 401 -7.936158 15 O s
161 6.874228 6 C py 246 -6.153733 9 O s
213 6.080677 8 C s 430 -6.085986 16 O s
459 5.452143 18 H s 307 4.690637 11 C pz
14 -3.831603 1 O s 219 -3.844396 8 C py
Vector 132 Occ=0.000000D+00 E= 4.966277D-01
MO Center= -3.8D-01, 9.7D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.888591 11 C pz 336 -11.570701 12 C pz
72 -7.880961 3 O s 43 7.432842 2 N s
45 6.946940 2 N py 372 6.976757 14 N s
375 -6.714606 14 N pz 430 -6.104300 16 O s
102 5.658841 4 C px 220 -5.634671 8 C pz
Vector 133 Occ=0.000000D+00 E= 4.983007D-01
MO Center= -4.4D-01, 8.4D-02, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.254617 2 N s 133 9.415710 5 C pz
104 -9.221892 4 C pz 372 8.449704 14 N s
401 -8.376688 15 O s 336 8.288674 12 C pz
246 7.978945 9 O s 14 -7.774643 1 O s
102 -6.956823 4 C px 219 6.902293 8 C py
Vector 134 Occ=0.000000D+00 E= 5.059207D-01
MO Center= -4.4D-02, 4.4D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.086529 8 C py 307 -6.886433 11 C pz
372 -6.666466 14 N s 188 -6.064071 7 O s
220 6.070008 8 C pz 246 5.328803 9 O s
335 4.748217 12 C py 334 4.126881 12 C px
336 4.031202 12 C pz 213 -3.964016 8 C s
center of mass
--------------
x = 0.03493049 y = 0.07867831 z = 0.02703039
moments of inertia (a.u.)
------------------
4606.051708403344 -1020.440883984672 -1210.916417825022
-1020.440883984672 4098.565231867682 -204.259855941490
-1210.916417825022 -204.259855941490 3046.790112023135
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.502753 0.206618 0.206618 -0.915990
1 0 1 0 -1.312950 0.877951 0.877951 -3.068853
1 0 0 1 -0.832834 -1.287291 -1.287291 1.741748
2 2 0 0 -76.088304 -368.616339 -368.616339 661.144374
2 1 1 0 -7.392051 -274.833644 -274.833644 542.275238
2 1 0 1 -8.456479 -312.665401 -312.665401 616.874323
2 0 2 0 -77.958565 -522.651745 -522.651745 967.344925
2 0 1 1 3.823460 -58.160900 -58.160900 120.145260
2 0 0 2 -94.156614 -771.070865 -771.070865 1447.985117
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 3.859252 1.295565 6.214856 0.002537 0.000220 0.004684
2 N 3.366580 2.303568 4.168874 -0.000577 -0.001165 0.000195
3 O 4.193498 4.401545 3.589005 0.000569 0.000082 0.001182
4 C 1.733811 0.963235 2.325495 -0.000361 0.001891 -0.009975
5 C 0.862969 -1.386458 3.017217 -0.003186 -0.000315 0.000231
6 C -0.859809 -2.883570 1.413978 -0.001271 0.002407 -0.001775
7 O -3.327564 -3.442513 2.770874 0.005256 -0.002891 0.003959
8 C -1.302381 -1.605652 -1.030075 -0.001103 -0.005225 0.006117
9 O -3.000283 -2.687026 -2.680892 0.001065 0.002161 0.001271
10 C -2.691812 -5.310926 -3.143848 -0.002654 0.000601 0.000799
11 C -0.305993 0.746305 -1.604485 0.004195 0.003664 0.002654
12 C 1.204921 2.157048 0.047645 0.000525 -0.002733 0.002616
13 H 1.862630 4.009809 -0.415191 -0.001602 -0.001890 0.000745
14 N -0.803057 1.891038 -4.114224 -0.003979 -0.002631 -0.002165
15 O -1.055125 4.204954 -4.178475 0.001823 0.000134 -0.000337
16 O -0.832637 0.569485 -6.021726 -0.000407 0.001838 -0.003649
17 H 1.384310 -2.112183 4.844370 -0.000531 0.002363 0.000367
18 H -0.217022 -4.836827 1.130237 -0.000191 0.000856 -0.002950
19 H -4.577873 -2.362627 1.985274 -0.002778 0.000471 -0.004723
20 H -3.827376 -5.729558 -4.805101 0.000956 0.000977 -0.000712
21 H -3.315575 -6.443836 -1.532497 0.001144 -0.000138 0.000515
22 H -0.717108 -5.771842 -3.552577 0.000571 -0.000678 0.000952
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.63 |
----------------------------------------
| WALL | 0.01 | 19.44 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -831.89067148 -2.4D-03 0.00589 0.00153 0.09007 0.36529 585.7
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 1.23479 0.00455
2 Stretch 2 3 1.23215 -0.00002
3 Stretch 2 4 1.48363 0.00504
4 Stretch 4 5 1.37565 -0.00061
5 Stretch 4 12 1.38938 -0.00367
6 Stretch 5 6 1.47599 -0.00117
7 Stretch 5 17 1.07632 -0.00065
8 Stretch 6 7 1.51934 -0.00202
9 Stretch 6 8 1.47813 -0.00589
10 Stretch 6 18 1.09846 -0.00046
11 Stretch 7 19 0.96806 0.00420
12 Stretch 8 9 1.37763 -0.00371
13 Stretch 8 11 1.38544 0.00195
14 Stretch 9 10 1.41937 -0.00101
15 Stretch 10 20 1.08765 -0.00015
16 Stretch 10 21 1.09337 0.00013
17 Stretch 10 22 1.09464 0.00051
18 Stretch 11 12 1.40033 -0.00116
19 Stretch 11 14 1.48323 0.00569
20 Stretch 12 13 1.06882 -0.00243
21 Stretch 14 15 1.23218 -0.00006
22 Stretch 14 16 1.22810 0.00196
23 Bend 1 2 3 122.18199 -0.00168
24 Bend 1 2 4 119.53421 0.00175
25 Bend 2 4 5 116.88801 -0.00225
26 Bend 2 4 12 118.05772 0.00228
27 Bend 3 2 4 118.28352 -0.00007
28 Bend 4 5 6 122.62344 0.00086
29 Bend 4 5 17 118.40327 -0.00132
30 Bend 4 12 11 114.47306 -0.00010
31 Bend 4 12 13 123.38764 0.00015
32 Bend 5 4 12 125.05413 -0.00003
33 Bend 5 6 7 111.32905 0.00066
34 Bend 5 6 8 110.80806 -0.00041
35 Bend 5 6 18 113.10231 0.00057
36 Bend 6 5 17 118.89201 0.00048
37 Bend 6 7 19 105.63874 -0.00107
38 Bend 6 8 9 117.91337 -0.00036
39 Bend 6 8 11 122.86517 0.00108
40 Bend 7 6 8 111.49363 0.00007
41 Bend 7 6 18 98.48606 -0.00049
42 Bend 8 6 18 111.09746 -0.00039
43 Bend 8 9 10 116.15416 -0.00120
44 Bend 8 11 12 124.00307 -0.00136
45 Bend 8 11 14 119.72608 0.00013
46 Bend 9 8 11 118.83184 -0.00070
47 Bend 9 10 20 105.97486 -0.00035
48 Bend 9 10 21 111.53476 0.00016
49 Bend 9 10 22 111.21483 0.00008
50 Bend 11 12 13 122.13302 -0.00006
51 Bend 11 14 15 116.72817 -0.00144
52 Bend 11 14 16 120.37470 0.00290
53 Bend 12 11 14 116.26709 0.00123
54 Bend 15 14 16 122.80783 -0.00152
55 Bend 20 10 21 110.60140 0.00080
56 Bend 20 10 22 108.80407 0.00001
57 Bend 21 10 22 108.66998 -0.00068
58 Torsion 1 2 4 5 -0.49489 0.00011
59 Torsion 1 2 4 12 179.63568 -0.00005
60 Torsion 2 4 5 6 177.42684 0.00022
61 Torsion 2 4 5 17 0.74426 -0.00013
62 Torsion 2 4 12 11 178.80954 0.00022
63 Torsion 2 4 12 13 -2.08598 -0.00020
64 Torsion 3 2 4 5 179.31722 0.00011
65 Torsion 3 2 4 12 -0.55220 -0.00005
66 Torsion 4 5 6 7 -120.10807 -0.00088
67 Torsion 4 5 6 8 4.58443 -0.00060
68 Torsion 4 5 6 18 130.08823 -0.00100
69 Torsion 4 12 11 8 2.47332 -0.00020
70 Torsion 4 12 11 14 -176.81763 -0.00040
71 Torsion 5 4 12 11 -1.04820 0.00005
72 Torsion 5 4 12 13 178.05628 -0.00037
73 Torsion 5 6 7 19 106.45493 0.00083
74 Torsion 5 6 8 9 -175.97069 0.00038
75 Torsion 5 6 8 11 -3.22800 0.00052
76 Torsion 6 5 4 12 -2.71392 0.00039
77 Torsion 6 8 9 10 -48.93051 0.00096
78 Torsion 6 8 11 12 -0.17593 -0.00008
79 Torsion 6 8 11 14 179.09188 0.00014
80 Torsion 7 6 5 17 56.55900 -0.00058
81 Torsion 7 6 8 9 -51.37158 0.00099
82 Torsion 7 6 8 11 121.37111 0.00113
83 Torsion 8 6 5 17 -178.74851 -0.00031
84 Torsion 8 6 7 19 -17.85163 0.00082
85 Torsion 8 9 10 20 -165.68290 0.00077
86 Torsion 8 9 10 21 73.89078 -0.00008
87 Torsion 8 9 10 22 -47.59818 0.00061
88 Torsion 8 11 12 13 -176.64369 0.00021
89 Torsion 8 11 14 15 144.89898 0.00089
90 Torsion 8 11 14 16 -38.44152 -0.00023
91 Torsion 9 8 6 18 57.40752 0.00023
92 Torsion 9 8 11 12 172.50331 0.00009
93 Torsion 9 8 11 14 -8.22888 0.00031
94 Torsion 10 9 8 11 138.02632 0.00070
95 Torsion 11 8 6 18 -129.84979 0.00037
96 Torsion 12 4 5 17 -179.39650 0.00004
97 Torsion 12 11 14 15 -35.77791 0.00107
98 Torsion 12 11 14 16 140.88160 -0.00004
99 Torsion 13 12 11 14 4.06536 0.00001
100 Torsion 17 5 6 18 -53.24471 -0.00070
101 Torsion 18 6 7 19 -134.58849 0.00149
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 : 5.30767E-07
Largest S eigenvalue : 7.82239E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.31D-07 8.96D-07 1.44D-06 4.70D-06 6.35D-06 7.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 543.7
Time prior to 1st pass: 543.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8882579850 -1.86D+03 4.95D-04 2.25D-02 553.3
d= 0,ls=0.0,diis 2 -831.8917995275 -3.54D-03 7.53D-05 4.43D-04 562.9
d= 0,ls=0.0,diis 3 -831.8917333096 6.62D-05 5.42D-05 1.23D-03 572.6
d= 0,ls=0.0,diis 4 -831.8918498237 -1.17D-04 1.88D-05 1.73D-04 582.2
d= 0,ls=0.0,diis 5 -831.8918622201 -1.24D-05 9.47D-06 4.53D-05 591.9
d= 0,ls=0.0,diis 6 -831.8918666197 -4.40D-06 3.30D-06 3.15D-06 601.5
d= 0,ls=0.0,diis 7 -831.8918669330 -3.13D-07 1.33D-06 6.13D-07 611.2
Total DFT energy = -831.891866932992
One electron energy = -3186.629987203180
Coulomb energy = 1436.844817400947
Exchange-Corr. energy = -106.106204868897
Nuclear repulsion energy = 1023.999507738138
Numeric. integr. density = 112.000030679379
Total iterative time = 67.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.003761D+01
MO Center= 6.2D-01, 1.1D+00, 3.6D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.565050 12 C s 321 0.452398 12 C s
Vector 16 Occ=2.000000D+00 E=-1.109754D+00
MO Center= -4.5D-01, 1.1D+00, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389701 14 N s 422 0.274094 16 O s
393 0.263394 15 O s 368 0.162817 14 N s
426 0.157953 16 O s
Vector 17 Occ=2.000000D+00 E=-1.103876D+00
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.389991 2 N s 6 0.270062 1 O s
64 0.266669 3 O s 10 0.158876 1 O s
68 0.154582 3 O s
Vector 18 Occ=2.000000D+00 E=-9.457982D-01
MO Center= -1.3D+00, -1.3D+00, -1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.477176 9 O s 242 0.306732 9 O s
234 -0.160207 9 O s
Vector 19 Occ=2.000000D+00 E=-9.334481D-01
MO Center= -5.4D-01, 9.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.346272 16 O s 393 0.344195 15 O s
426 -0.240282 16 O s 397 0.238243 15 O s
366 0.177778 14 N py
Vector 20 Occ=2.000000D+00 E=-9.286933D-01
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.358260 3 O s 6 0.355912 1 O s
10 0.264826 1 O s 68 -0.264782 3 O s
37 -0.157943 2 N py
Vector 21 Occ=2.000000D+00 E=-8.627422D-01
MO Center= -1.7D+00, -1.6D+00, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.502241 7 O s 184 0.362211 7 O s
176 -0.171129 7 O s 151 0.162547 6 C s
Vector 22 Occ=2.000000D+00 E=-7.467674D-01
MO Center= 2.3D-01, 2.6D-01, 1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.256298 11 C s 93 0.239792 4 C s
325 0.208861 12 C s 122 0.151293 5 C s
Vector 23 Occ=2.000000D+00 E=-6.909771D-01
MO Center= 4.0D-01, 4.7D-01, 1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.251895 4 C s 296 -0.235924 11 C s
Vector 24 Occ=2.000000D+00 E=-6.409774D-01
MO Center= -2.7D-01, -6.1D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280476 6 C s 209 0.197294 8 C s
122 0.157796 5 C s
Vector 25 Occ=2.000000D+00 E=-6.057667D-01
MO Center= -7.4D-01, -1.6D+00, -6.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.347464 10 C s
Vector 26 Occ=2.000000D+00 E=-5.738719D-01
MO Center= 3.0D-01, 6.2D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.289341 12 C s 364 -0.227065 14 N s
422 0.151009 16 O s
Vector 27 Occ=2.000000D+00 E=-5.368736D-01
MO Center= 1.0D-01, -6.0D-01, 3.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.238104 5 C s 209 -0.211218 8 C s
35 -0.202779 2 N s 267 -0.178448 10 C s
238 0.159815 9 O s
Vector 28 Occ=2.000000D+00 E=-4.961059D-01
MO Center= -2.5D-01, -4.8D-01, 2.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239002 6 C s 325 0.168300 12 C s
Vector 29 Occ=2.000000D+00 E=-4.603330D-01
MO Center= 2.1D-01, 5.9D-01, -5.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.202843 16 O s 364 0.194259 14 N s
422 -0.190347 16 O s 397 -0.166076 15 O s
10 0.161766 1 O s 393 -0.157809 15 O s
35 -0.156452 2 N s 6 0.150850 1 O s
Vector 30 Occ=2.000000D+00 E=-4.438340D-01
MO Center= 7.8D-01, 9.0D-01, 4.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.177206 1 O s 68 0.165830 3 O s
6 0.162770 1 O s 64 0.151089 3 O s
Vector 31 Occ=2.000000D+00 E=-4.184957D-01
MO Center= -3.7D-01, 4.8D-01, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.267410 14 N px 361 0.176160 14 N px
369 0.169228 14 N px
Vector 32 Occ=2.000000D+00 E=-4.090308D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.260462 2 N px 32 0.170697 2 N px
40 0.167310 2 N px
Vector 33 Occ=2.000000D+00 E=-4.055712D-01
MO Center= -3.7D-01, -6.8D-01, -6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.139679 9 O py 241 0.127086 9 O pz
Vector 34 Occ=2.000000D+00 E=-4.012274D-01
MO Center= -1.2D-01, 1.1D+00, -1.7D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.210885 15 O s 426 -0.210552 16 O s
366 -0.185648 14 N py 395 0.184431 15 O py
393 0.175475 15 O s 425 0.173516 16 O pz
422 -0.171862 16 O s
Vector 35 Occ=2.000000D+00 E=-3.926923D-01
MO Center= 1.5D+00, 1.3D+00, 1.4D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.220391 1 O s 68 -0.215948 3 O s
9 0.181103 1 O pz 6 0.176868 1 O s
66 -0.174092 3 O py 64 -0.172744 3 O s
37 0.170319 2 N py 38 -0.150513 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.885067D-01
MO Center= -3.6D-01, -3.4D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.137548 4 C s
Vector 37 Occ=2.000000D+00 E=-3.641845D-01
MO Center= -2.6D-01, -3.9D-01, 8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.165203 4 C s
Vector 38 Occ=2.000000D+00 E=-3.560179D-01
MO Center= -1.3D+00, -1.9D+00, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.173999 10 C px 239 0.156007 9 O px
Vector 39 Occ=2.000000D+00 E=-3.514157D-01
MO Center= -6.3D-01, -1.1D+00, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.162820 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.192207D-01
MO Center= -5.2D-01, -1.1D+00, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.157042 10 C pz
Vector 41 Occ=2.000000D+00 E=-3.090298D-01
MO Center= -7.6D-01, -1.7D+00, 2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.178122 6 C py 457 -0.166340 18 H s
181 0.152448 7 O px
Vector 42 Occ=2.000000D+00 E=-2.950818D-01
MO Center= -4.0D-02, -2.9D-01, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.147503 8 C s 327 0.147311 12 C py
Vector 43 Occ=2.000000D+00 E=-2.677936D-01
MO Center= 2.2D-01, -3.2D-01, 9.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180515 5 C pz 447 0.162548 17 H s
Vector 44 Occ=2.000000D+00 E=-2.529236D-01
MO Center= -1.1D+00, -1.5D+00, -6.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.184329 9 O px 243 0.157484 9 O px
Vector 45 Occ=2.000000D+00 E=-2.260245D-01
MO Center= -1.2D+00, -1.2D+00, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.210708 6 C s 182 -0.194171 7 O py
183 0.189118 7 O pz 187 0.168050 7 O pz
186 -0.165790 7 O py
Vector 46 Occ=2.000000D+00 E=-2.189688D-01
MO Center= -1.6D-01, -1.9D-01, -4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.145803 11 C px
Vector 47 Occ=2.000000D+00 E=-2.058383D-01
MO Center= -3.6D-01, 2.8D-01, -1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.163813 16 O pz 394 0.151295 15 O px
Vector 48 Occ=2.000000D+00 E=-1.975900D-01
MO Center= -2.6D-02, 1.1D+00, -1.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.275881 16 O px 427 0.251230 16 O px
394 -0.248949 15 O px 398 -0.227977 15 O px
307 -0.213108 11 C pz 372 -0.205640 14 N s
419 0.189702 16 O px 390 -0.170804 15 O px
Vector 49 Occ=2.000000D+00 E=-1.952232D-01
MO Center= 2.1D+00, 1.5D+00, 2.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.258753 3 O px 7 0.247366 1 O px
69 -0.235602 3 O px 11 0.225411 1 O px
61 -0.177710 3 O px 3 0.169865 1 O px
Vector 50 Occ=2.000000D+00 E=-1.921235D-01
MO Center= 1.3D+00, 1.2D+00, 1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.204349 3 O pz 71 0.194993 3 O pz
Vector 51 Occ=2.000000D+00 E=-1.825050D-01
MO Center= -3.4D-01, 9.9D-01, -1.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.319342 15 O pz 400 0.298314 15 O pz
392 0.222231 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.725863D-01
MO Center= 1.4D+00, 1.0D+00, 1.4D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.254919 1 O py 67 -0.240397 3 O pz
12 0.232988 1 O py 71 -0.219765 3 O pz
4 0.177850 1 O py 63 -0.166924 3 O pz
7 0.157963 1 O px 11 0.151684 1 O px
Vector 53 Occ=2.000000D+00 E=-1.675468D-01
MO Center= -2.9D-01, -1.1D-01, -1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 -0.212667 16 O py 241 0.205835 9 O pz
245 0.197299 9 O pz 428 -0.191548 16 O py
Vector 54 Occ=2.000000D+00 E=-1.532430D-01
MO Center= -1.3D+00, -1.5D+00, 1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.270931 7 O py 186 0.252332 7 O py
183 0.250125 7 O pz 187 0.248726 7 O pz
178 0.188420 7 O py 179 0.173938 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.305147D-01
MO Center= -1.1D-01, -1.4D-01, 8.9D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.168505 11 C px
Vector 56 Occ=2.000000D+00 E=-3.774140D-02
MO Center= -5.1D-02, -3.9D-01, 4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.191592 5 C px 330 -0.185617 12 C px
326 -0.183703 12 C px 210 0.162556 8 C px
123 0.160745 5 C px 214 0.158357 8 C px
458 -0.154812 18 H s
Vector 57 Occ=0.000000D+00 E= 3.450886D-02
MO Center= 9.2D-01, 7.4D-01, 8.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.248316 10 C s 40 0.241387 2 N px
161 -0.218623 6 C py 36 0.208366 2 N px
459 -0.203939 18 H s 369 -0.190043 14 N px
69 -0.164436 3 O px 365 -0.162728 14 N px
11 -0.156713 1 O px 499 0.156510 22 H s
Vector 58 Occ=0.000000D+00 E= 3.690625D-02
MO Center= 2.6D-01, 1.1D+00, -9.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.339860 14 N px 365 0.289604 14 N px
427 -0.227775 16 O px 398 -0.220343 15 O px
423 -0.202446 16 O px 394 -0.195568 15 O px
361 0.193291 14 N px 352 -0.190642 13 H s
335 0.182490 12 C py 40 0.180229 2 N px
Vector 59 Occ=0.000000D+00 E= 8.083527D-02
MO Center= -1.5D+00, -4.1D+00, -2.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.748580 10 C s 479 -2.246733 20 H s
489 -1.660852 21 H s 499 -1.384518 22 H s
220 1.225885 8 C pz 161 -1.102331 6 C py
372 -0.989139 14 N s 219 0.929994 8 C py
246 -0.895027 9 O s 218 0.874436 8 C px
Vector 60 Occ=0.000000D+00 E= 1.052869D-01
MO Center= -3.1D-01, -3.0D+00, -3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.026320 18 H s 479 -3.558250 20 H s
161 2.753031 6 C py 449 2.402139 17 H s
219 -1.825748 8 C py 133 -1.692091 5 C pz
278 -1.619690 10 C pz 155 -1.136434 6 C s
306 1.135407 11 C py 276 -1.115106 10 C px
Vector 61 Occ=0.000000D+00 E= 1.067783D-01
MO Center= -2.5D+00, -1.2D+00, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.278474 10 C s 469 2.255910 19 H s
219 1.915591 8 C py 449 1.776777 17 H s
499 -1.680398 22 H s 160 1.528132 6 C px
217 -1.296537 8 C s 130 -1.276525 5 C s
133 -1.188061 5 C pz 218 1.164821 8 C px
Vector 62 Occ=0.000000D+00 E= 1.173740D-01
MO Center= 1.4D-01, -5.5D-01, -9.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.396953 13 H s 335 -3.690892 12 C py
489 -2.918585 21 H s 307 -2.502551 11 C pz
372 -2.288762 14 N s 499 2.166231 22 H s
43 -1.970484 2 N s 306 1.834688 11 C py
220 1.512863 8 C pz 336 1.365034 12 C pz
Vector 63 Occ=0.000000D+00 E= 1.261448D-01
MO Center= -2.5D-01, -2.1D+00, 6.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.524210 17 H s 133 -3.749229 5 C pz
479 3.596933 20 H s 499 -3.506640 22 H s
276 1.777587 10 C px 130 -1.534537 5 C s
162 1.483851 6 C pz 104 1.398089 4 C pz
278 1.251647 10 C pz 336 -1.164659 12 C pz
Vector 64 Occ=0.000000D+00 E= 1.288068D-01
MO Center= 2.7D-01, -2.3D-01, -6.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 5.977530 13 H s 335 -4.804225 12 C py
449 -4.050763 17 H s 489 3.531944 21 H s
219 -3.076494 8 C py 275 -3.047385 10 C s
133 2.981492 5 C pz 132 -2.218985 5 C py
278 -1.833137 10 C pz 372 1.809257 14 N s
Vector 65 Occ=0.000000D+00 E= 1.392827D-01
MO Center= 1.8D-01, -1.5D-01, -3.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.874852 8 C py 449 -1.690876 17 H s
43 1.480789 2 N s 220 1.430292 8 C pz
102 -1.364289 4 C px 133 1.168306 5 C pz
479 1.146776 20 H s 335 1.130709 12 C py
131 1.062758 5 C px 307 -1.048203 11 C pz
Vector 66 Occ=0.000000D+00 E= 1.414180D-01
MO Center= -5.4D-01, -2.4D+00, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.778954 18 H s 161 4.781744 6 C py
449 -3.481208 17 H s 275 3.334779 10 C s
499 -2.647933 22 H s 133 2.464256 5 C pz
307 -2.354016 11 C pz 336 1.873807 12 C pz
372 -1.832582 14 N s 104 -1.801434 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.601255D-01
MO Center= 8.3D-01, 1.7D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.168977 2 N s 104 -4.936272 4 C pz
102 -4.063445 4 C px 103 -3.379509 4 C py
307 -3.069690 11 C pz 449 2.882884 17 H s
161 -2.783167 6 C py 459 -1.805067 18 H s
97 -1.780953 4 C s 336 1.783761 12 C pz
Vector 68 Occ=0.000000D+00 E= 1.618471D-01
MO Center= -9.5D-01, -2.3D+00, -2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.726859 18 H s 489 -5.523287 21 H s
449 -3.905261 17 H s 372 3.692682 14 N s
307 3.429122 11 C pz 133 3.057704 5 C pz
220 -3.059399 8 C pz 479 2.757642 20 H s
499 -2.330379 22 H s 159 -2.068918 6 C s
Vector 69 Occ=0.000000D+00 E= 1.720934D-01
MO Center= -6.9D-01, -9.9D-02, -8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.585142 14 N s 307 3.774934 11 C pz
275 3.103963 10 C s 306 -2.584947 11 C py
161 -2.312484 6 C py 220 2.209696 8 C pz
72 -2.150776 3 O s 277 2.155673 10 C py
352 2.091224 13 H s 43 1.791135 2 N s
Vector 70 Occ=0.000000D+00 E= 1.795064D-01
MO Center= -4.9D-01, -4.9D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 3.746015 11 C pz 43 3.602278 2 N s
499 3.224669 22 H s 352 2.830642 13 H s
275 -2.810367 10 C s 372 2.783720 14 N s
304 -2.365356 11 C s 159 -2.322771 6 C s
220 -2.242033 8 C pz 102 -2.178111 4 C px
Vector 71 Occ=0.000000D+00 E= 1.863027D-01
MO Center= 2.1D-02, -3.1D-01, 4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.071745 2 N s 161 -3.727079 6 C py
459 -3.332669 18 H s 160 3.176229 6 C px
218 -2.777594 8 C px 306 -2.680585 11 C py
219 2.089314 8 C py 103 -2.028811 4 C py
372 1.828239 14 N s 132 1.799842 5 C py
Vector 72 Occ=0.000000D+00 E= 1.939823D-01
MO Center= -6.9D-01, -3.3D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.257673 10 C s 219 7.213410 8 C py
372 4.227624 14 N s 43 3.888469 2 N s
160 3.486469 6 C px 220 3.427859 8 C pz
218 3.125726 8 C px 335 2.797994 12 C py
217 -2.770590 8 C s 277 2.738317 10 C py
Vector 73 Occ=0.000000D+00 E= 1.977607D-01
MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.928645 10 C s 489 -4.434103 21 H s
161 -3.662902 6 C py 43 3.586231 2 N s
479 -3.207859 20 H s 372 -2.807562 14 N s
246 -2.734978 9 O s 159 2.628044 6 C s
130 2.475286 5 C s 459 -2.474568 18 H s
Vector 74 Occ=0.000000D+00 E= 1.983970D-01
MO Center= 3.5D-01, -5.4D-01, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.767020 10 C s 43 -4.958114 2 N s
372 -4.509438 14 N s 161 -3.195813 6 C py
459 -3.158031 18 H s 14 3.074225 1 O s
219 3.049556 8 C py 220 3.060164 8 C pz
218 2.979461 8 C px 430 2.065830 16 O s
Vector 75 Occ=0.000000D+00 E= 2.049046D-01
MO Center= -6.3D-01, -4.7D-01, -9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.080880 10 C s 219 4.135197 8 C py
43 -4.098183 2 N s 278 3.834194 10 C pz
489 -3.378862 21 H s 220 3.013666 8 C pz
218 2.847246 8 C px 102 2.556911 4 C px
401 -2.569467 15 O s 246 2.193715 9 O s
Vector 76 Occ=0.000000D+00 E= 2.142015D-01
MO Center= -2.6D-01, -1.3D+00, -7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 4.986372 20 H s 278 4.061914 10 C pz
275 -3.931860 10 C s 219 3.123806 8 C py
43 3.084652 2 N s 459 -3.099325 18 H s
161 -2.666995 6 C py 306 -2.508991 11 C py
372 -2.379396 14 N s 335 2.140350 12 C py
Vector 77 Occ=0.000000D+00 E= 2.202977D-01
MO Center= -2.9D-01, -1.6D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.956419 10 C s 276 5.287402 10 C px
219 5.154249 8 C py 479 5.003389 20 H s
459 -4.810496 18 H s 449 4.560827 17 H s
499 -4.295908 22 H s 160 3.976601 6 C px
278 3.632376 10 C pz 217 -3.210364 8 C s
Vector 78 Occ=0.000000D+00 E= 2.234809D-01
MO Center= 2.9D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.932201 10 C s 459 5.559754 18 H s
133 -4.508484 5 C pz 449 4.249115 17 H s
489 -3.858957 21 H s 161 3.523172 6 C py
130 -2.627029 5 C s 159 -2.307968 6 C s
220 -2.304113 8 C pz 372 -2.211277 14 N s
Vector 79 Occ=0.000000D+00 E= 2.281186D-01
MO Center= -3.3D-01, 9.0D-02, -8.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.989262 15 O s 275 5.889945 10 C s
372 -4.352636 14 N s 374 -4.339342 14 N py
219 3.959769 8 C py 161 3.199518 6 C py
307 -3.171491 11 C pz 459 3.049058 18 H s
430 -2.976546 16 O s 335 2.753388 12 C py
Vector 80 Occ=0.000000D+00 E= 2.320415D-01
MO Center= 4.0D-01, 2.8D-01, 7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.725297 10 C s 336 4.434983 12 C pz
307 -3.976146 11 C pz 219 3.813146 8 C py
218 3.721016 8 C px 459 -3.725655 18 H s
305 -3.532259 11 C px 104 -3.251636 4 C pz
372 -3.127818 14 N s 72 -3.036265 3 O s
Vector 81 Occ=0.000000D+00 E= 2.352690D-01
MO Center= 5.8D-01, 3.0D-01, -8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.749373 12 C py 352 -6.059681 13 H s
133 -5.166664 5 C pz 449 4.737767 17 H s
132 4.490112 5 C py 162 3.134048 6 C pz
131 -2.813640 5 C px 430 2.443486 16 O s
334 2.428915 12 C px 102 2.301209 4 C px
Vector 82 Occ=0.000000D+00 E= 2.369071D-01
MO Center= 3.3D-01, -1.7D-01, 1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.503727 2 N s 372 -6.763975 14 N s
104 -6.659628 4 C pz 307 -6.192320 11 C pz
14 -5.770058 1 O s 102 -4.686012 4 C px
352 -4.546594 13 H s 459 4.536380 18 H s
218 4.247164 8 C px 335 4.196904 12 C py
Vector 83 Occ=0.000000D+00 E= 2.424783D-01
MO Center= -4.9D-01, -8.3D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.876796 14 N s 307 7.362081 11 C pz
161 5.525506 6 C py 219 -5.222995 8 C py
459 4.651682 18 H s 220 -4.264066 8 C pz
430 -4.210378 16 O s 275 -3.912332 10 C s
14 3.585894 1 O s 336 -3.282328 12 C pz
Vector 84 Occ=0.000000D+00 E= 2.467577D-01
MO Center= -1.8D-01, -5.7D-01, -6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.217238 14 N s 275 8.099506 10 C s
335 7.361725 12 C py 352 -6.283597 13 H s
162 6.000315 6 C pz 307 5.342360 11 C pz
133 -4.835079 5 C pz 306 -4.616624 11 C py
479 4.465411 20 H s 336 -4.163286 12 C pz
Vector 85 Occ=0.000000D+00 E= 2.536369D-01
MO Center= 1.6D-01, -2.3D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 5.772684 11 C pz 449 -5.236984 17 H s
131 4.246509 5 C px 133 4.200836 5 C pz
372 3.909872 14 N s 102 -3.858996 4 C px
334 3.538903 12 C px 336 -2.877101 12 C pz
352 -2.766972 13 H s 220 -2.581123 8 C pz
Vector 86 Occ=0.000000D+00 E= 2.593210D-01
MO Center= -6.4D-01, -4.5D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 8.227878 8 C px 305 -7.666166 11 C px
160 -5.314431 6 C px 374 -5.230923 14 N py
430 -5.222177 16 O s 401 4.708746 15 O s
306 4.623779 11 C py 334 3.977927 12 C px
499 3.675336 22 H s 102 -3.170962 4 C px
Vector 87 Occ=0.000000D+00 E= 2.627077D-01
MO Center= -8.0D-03, -9.3D-01, 7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.161378 10 C s 459 7.509395 18 H s
449 -7.300447 17 H s 133 7.028388 5 C pz
161 6.634093 6 C py 43 5.364124 2 N s
14 -5.213784 1 O s 218 4.033664 8 C px
132 -3.965291 5 C py 372 -3.982277 14 N s
Vector 88 Occ=0.000000D+00 E= 2.675786D-01
MO Center= 7.0D-02, -8.6D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.572453 11 C pz 43 -8.514733 2 N s
372 6.273144 14 N s 430 -6.200880 16 O s
104 6.142003 4 C pz 72 5.900541 3 O s
103 5.768650 4 C py 275 -5.335703 10 C s
220 -5.276586 8 C pz 336 -5.047705 12 C pz
Vector 89 Occ=0.000000D+00 E= 2.694966D-01
MO Center= 6.5D-02, 4.3D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.903429 14 N s 430 -6.235123 16 O s
335 4.406401 12 C py 14 -4.002225 1 O s
104 -3.865247 4 C pz 161 -3.614381 6 C py
103 -3.486761 4 C py 306 -3.389851 11 C py
133 3.153577 5 C pz 374 -3.063503 14 N py
Vector 90 Occ=0.000000D+00 E= 2.732330D-01
MO Center= 5.6D-01, 2.2D-01, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.661232 2 N s 102 -8.593368 4 C px
103 -6.947139 4 C py 104 -5.938161 4 C pz
14 -5.398520 1 O s 305 -5.402116 11 C px
334 4.641335 12 C px 220 -3.748276 8 C pz
131 2.887145 5 C px 161 -2.665831 6 C py
Vector 91 Occ=0.000000D+00 E= 2.799580D-01
MO Center= -3.4D-02, -5.2D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.971436 2 N s 104 -6.985661 4 C pz
220 6.080501 8 C pz 372 5.579439 14 N s
133 5.211904 5 C pz 336 5.058475 12 C pz
162 -4.825030 6 C pz 14 -4.262075 1 O s
334 3.547813 12 C px 401 -3.563296 15 O s
Vector 92 Occ=0.000000D+00 E= 2.822323D-01
MO Center= 6.8D-01, 5.1D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.805126 2 N s 307 8.595245 11 C pz
72 -8.483981 3 O s 336 -8.494831 12 C pz
45 6.259232 2 N py 161 -6.264465 6 C py
335 5.952248 12 C py 372 5.978705 14 N s
132 5.694582 5 C py 103 -5.637588 4 C py
Vector 93 Occ=0.000000D+00 E= 2.933813D-01
MO Center= -5.1D-01, -1.5D+00, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -4.011244 14 N s 45 3.896822 2 N py
14 3.775918 1 O s 72 -3.433369 3 O s
275 3.420260 10 C s 459 -3.363823 18 H s
104 3.330280 4 C pz 133 -3.196722 5 C pz
219 3.145849 8 C py 103 -3.128746 4 C py
Vector 94 Occ=0.000000D+00 E= 2.976640D-01
MO Center= -4.8D-02, -7.7D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 10.657935 11 C py 219 -7.869835 8 C py
372 -6.979695 14 N s 307 -6.792966 11 C pz
374 -6.044932 14 N py 401 5.257188 15 O s
161 4.113225 6 C py 220 3.447332 8 C pz
131 -3.404745 5 C px 132 -3.359837 5 C py
Vector 95 Occ=0.000000D+00 E= 3.032268D-01
MO Center= 1.7D-01, 8.1D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.956305 14 N s 43 9.421550 2 N s
307 6.931453 11 C pz 159 -5.007898 6 C s
130 -4.952133 5 C s 401 -4.607342 15 O s
306 -4.468010 11 C py 162 4.283931 6 C pz
304 -4.030634 11 C s 102 -3.817298 4 C px
Vector 96 Occ=0.000000D+00 E= 3.062290D-01
MO Center= -5.2D-01, -1.0D+00, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.628307 2 N s 219 -11.437754 8 C py
104 -6.169810 4 C pz 102 -5.879732 4 C px
275 -5.889747 10 C s 103 -5.812275 4 C py
218 -5.439806 8 C px 72 -4.986212 3 O s
306 4.638313 11 C py 220 -4.318708 8 C pz
Vector 97 Occ=0.000000D+00 E= 3.087692D-01
MO Center= 1.1D-01, -6.5D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.540017 2 N s 372 8.561600 14 N s
220 -7.312879 8 C pz 102 -5.641693 4 C px
307 5.492137 11 C pz 104 -4.972064 4 C pz
219 -4.853075 8 C py 161 4.633111 6 C py
14 -4.423711 1 O s 159 -3.533472 6 C s
Vector 98 Occ=0.000000D+00 E= 3.170752D-01
MO Center= 5.3D-01, 2.8D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 17.875213 11 C pz 372 16.541957 14 N s
43 -10.649829 2 N s 336 -9.804725 12 C pz
104 8.131107 4 C pz 102 6.382225 4 C px
430 -6.333407 16 O s 14 5.819824 1 O s
45 4.768858 2 N py 162 4.131803 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.203418D-01
MO Center= 1.1D-01, 3.7D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.256235 11 C pz 372 9.096946 14 N s
336 -5.906956 12 C pz 46 -4.912219 2 N pz
161 -4.762685 6 C py 306 -4.675846 11 C py
14 4.144816 1 O s 300 -3.894409 11 C s
220 -3.579698 8 C pz 104 3.372482 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.306640D-01
MO Center= -1.5D-01, 6.5D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.656449 2 N s 372 -9.724346 14 N s
104 -6.075784 4 C pz 102 -5.403565 4 C px
103 -5.115746 4 C py 220 -4.802901 8 C pz
305 -4.336497 11 C px 14 -3.053639 1 O s
307 -3.030742 11 C pz 72 -2.957621 3 O s
Vector 101 Occ=0.000000D+00 E= 3.352816D-01
MO Center= 2.0D-01, -7.1D-04, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.823660 8 C py 220 6.678374 8 C pz
307 -4.630760 11 C pz 275 4.151930 10 C s
336 4.110790 12 C pz 133 3.891789 5 C pz
246 3.666564 9 O s 160 3.402505 6 C px
102 2.721452 4 C px 161 -2.651810 6 C py
Vector 102 Occ=0.000000D+00 E= 3.401168D-01
MO Center= -2.7D-01, -3.4D-01, 1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.261788 10 C s 220 9.661651 8 C pz
219 8.654611 8 C py 307 -6.608213 11 C pz
218 6.283057 8 C px 334 3.799397 12 C px
217 -3.769991 8 C s 335 3.735160 12 C py
336 3.523624 12 C pz 45 -3.495891 2 N py
Vector 103 Occ=0.000000D+00 E= 3.474141D-01
MO Center= 2.7D-01, 2.2D-02, 2.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.909784 14 N s 43 6.230720 2 N s
220 5.378237 8 C pz 132 -5.030449 5 C py
275 4.948111 10 C s 45 -4.402111 2 N py
401 -4.118822 15 O s 374 3.638014 14 N py
14 -3.615555 1 O s 336 3.373189 12 C pz
Vector 104 Occ=0.000000D+00 E= 3.573813D-01
MO Center= -2.2D-01, 1.5D-01, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.510749 2 N s 220 7.125445 8 C pz
219 6.335237 8 C py 161 -5.497435 6 C py
102 -4.274295 4 C px 72 -4.251725 3 O s
307 -4.256644 11 C pz 217 -4.122093 8 C s
103 -4.040772 4 C py 162 -3.728271 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.598677D-01
MO Center= -7.6D-03, -4.1D-01, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.602567 14 N s 306 -5.068578 11 C py
219 4.816437 8 C py 305 3.511183 11 C px
220 3.381610 8 C pz 104 -3.099821 4 C pz
133 2.966741 5 C pz 336 2.764820 12 C pz
188 2.683864 7 O s 130 -2.589427 5 C s
Vector 106 Occ=0.000000D+00 E= 3.643103D-01
MO Center= -1.1D-01, -2.1D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.984484 10 C s 220 6.759447 8 C pz
219 6.113841 8 C py 305 4.380266 11 C px
133 3.857582 5 C pz 161 -3.862677 6 C py
306 -3.722560 11 C py 43 -3.684432 2 N s
336 3.632767 12 C pz 459 -3.234405 18 H s
Vector 107 Occ=0.000000D+00 E= 3.731353D-01
MO Center= -3.1D-02, -3.4D-01, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.785645 11 C pz 372 10.836357 14 N s
275 -10.382067 10 C s 220 -7.758415 8 C pz
219 -7.530492 8 C py 336 -6.357360 12 C pz
161 5.432124 6 C py 162 4.907737 6 C pz
430 -4.444745 16 O s 374 -3.654595 14 N py
Vector 108 Occ=0.000000D+00 E= 3.778229D-01
MO Center= 2.9D-01, -4.2D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.998955 10 C s 219 7.831781 8 C py
133 -5.881089 5 C pz 162 4.502087 6 C pz
372 -4.047406 14 N s 449 3.563299 17 H s
278 3.470489 10 C pz 217 -3.226470 8 C s
307 -3.074123 11 C pz 130 -2.602051 5 C s
Vector 109 Occ=0.000000D+00 E= 3.825103D-01
MO Center= 1.0D-01, -9.1D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.079235 10 C s 307 10.125604 11 C pz
336 -8.964804 12 C pz 104 5.019216 4 C pz
334 -4.248551 12 C px 162 3.384357 6 C pz
14 3.114427 1 O s 220 -3.024984 8 C pz
102 2.984421 4 C px 375 -2.972312 14 N pz
Vector 110 Occ=0.000000D+00 E= 3.880565D-01
MO Center= -6.5D-02, 3.1D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 7.360914 5 C pz 220 6.364582 8 C pz
449 -5.330261 17 H s 162 -4.622415 6 C pz
335 4.615368 12 C py 219 4.550391 8 C py
218 3.989159 8 C px 160 -3.825153 6 C px
304 3.471229 11 C s 130 3.327964 5 C s
Vector 111 Occ=0.000000D+00 E= 3.964151D-01
MO Center= -8.2D-02, 5.4D-02, -3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.670809 12 C py 219 7.794260 8 C py
306 -6.833621 11 C py 161 -6.785662 6 C py
352 -5.961363 13 H s 459 -5.950184 18 H s
374 5.416362 14 N py 213 -4.798696 8 C s
155 4.761741 6 C s 160 4.440207 6 C px
Vector 112 Occ=0.000000D+00 E= 3.975296D-01
MO Center= 3.1D-01, 6.3D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.901806 4 C pz 336 -7.197926 12 C pz
334 -6.394743 12 C px 102 6.185899 4 C px
305 6.021880 11 C px 372 -5.925410 14 N s
46 -5.370079 2 N pz 220 4.695872 8 C pz
160 4.361978 6 C px 103 4.122575 4 C py
Vector 113 Occ=0.000000D+00 E= 4.021493D-01
MO Center= -3.4D-01, -4.1D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.020365 6 C py 305 5.954647 11 C px
218 -5.606260 8 C px 275 -5.243738 10 C s
459 4.211721 18 H s 102 3.834837 4 C px
271 -3.785475 10 C s 132 -3.695141 5 C py
334 -3.174715 12 C px 336 -3.088841 12 C pz
Vector 114 Occ=0.000000D+00 E= 4.060446D-01
MO Center= 7.9D-02, -8.7D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.838011 10 C s 131 4.593560 5 C px
307 4.316500 11 C pz 133 4.014473 5 C pz
220 -3.609930 8 C pz 449 -3.592114 17 H s
45 3.424935 2 N py 459 3.373636 18 H s
336 -3.343787 12 C pz 372 -3.288366 14 N s
Vector 115 Occ=0.000000D+00 E= 4.138744D-01
MO Center= 4.1D-01, 2.3D-01, -8.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.524057 12 C py 219 4.871745 8 C py
374 -4.332955 14 N py 46 4.300210 2 N pz
220 4.168628 8 C pz 430 -4.090115 16 O s
160 4.015094 6 C px 275 3.986764 10 C s
352 -3.888790 13 H s 72 3.781768 3 O s
Vector 116 Occ=0.000000D+00 E= 4.192582D-01
MO Center= -1.1D-02, 6.0D-01, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.141226 11 C pz 372 9.788334 14 N s
45 9.083494 2 N py 336 -7.381632 12 C pz
14 7.017805 1 O s 46 -6.364451 2 N pz
72 -6.179877 3 O s 220 -5.699773 8 C pz
132 5.499771 5 C py 162 4.663449 6 C pz
Vector 117 Occ=0.000000D+00 E= 4.221496D-01
MO Center= -4.8D-01, -1.1D+00, 7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.230801 10 C s 161 7.515311 6 C py
133 -5.733359 5 C pz 126 -5.041987 5 C s
335 5.016659 12 C py 45 4.856690 2 N py
374 -4.605766 14 N py 14 4.495176 1 O s
217 -4.391046 8 C s 307 -4.167636 11 C pz
Vector 118 Occ=0.000000D+00 E= 4.257108D-01
MO Center= 2.2D-01, 6.5D-02, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -7.124966 12 C pz 307 7.073131 11 C pz
275 -5.945790 10 C s 132 5.841349 5 C py
372 5.786122 14 N s 161 -5.725930 6 C py
46 -4.933941 2 N pz 104 4.932373 4 C pz
335 4.890862 12 C py 133 -4.563565 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.369117D-01
MO Center= -2.4D-01, 3.6D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.945403 11 C pz 375 -7.681071 14 N pz
161 -4.921851 6 C py 430 -4.449197 16 O s
213 -4.028710 8 C s 275 3.891491 10 C s
459 -3.828107 18 H s 306 -3.797612 11 C py
336 -3.743829 12 C pz 401 3.382765 15 O s
Vector 120 Occ=0.000000D+00 E= 4.390343D-01
MO Center= -7.0D-01, -3.2D-01, -9.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.004423 10 C s 218 7.287848 8 C px
305 -7.196903 11 C px 334 5.567833 12 C px
372 -5.433652 14 N s 188 3.829557 7 O s
352 -3.520711 13 H s 162 3.462620 6 C pz
191 -3.291337 7 O pz 271 3.264489 10 C s
Vector 121 Occ=0.000000D+00 E= 4.402269D-01
MO Center= 1.8D-01, 4.1D-01, 2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.333385 12 C pz 307 -8.138337 11 C pz
104 -7.359705 4 C pz 219 6.837129 8 C py
133 5.789828 5 C pz 103 -5.547931 4 C py
305 -4.273672 11 C px 220 4.216212 8 C pz
401 4.017993 15 O s 162 -3.946192 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.460193D-01
MO Center= -1.2D-01, 4.9D-02, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.365404 8 C py 305 6.977987 11 C px
336 -5.863081 12 C pz 102 5.647184 4 C px
246 5.086837 9 O s 160 4.946792 6 C px
306 -4.914736 11 C py 375 -4.703066 14 N pz
335 4.410125 12 C py 373 -4.422026 14 N px
Vector 123 Occ=0.000000D+00 E= 4.519946D-01
MO Center= -2.6D-01, -3.1D-02, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.506338 8 C py 307 -7.819088 11 C pz
335 7.656299 12 C py 306 -6.207422 11 C py
275 6.106420 10 C s 374 6.109090 14 N py
430 5.627114 16 O s 375 5.223202 14 N pz
43 4.933433 2 N s 218 4.865859 8 C px
Vector 124 Occ=0.000000D+00 E= 4.565027D-01
MO Center= 7.1D-01, 5.7D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -7.112142 12 C pz 219 7.008426 8 C py
102 6.959591 4 C px 104 6.383501 4 C pz
133 -5.996561 5 C pz 44 -5.152607 2 N px
372 -4.984142 14 N s 335 4.907418 12 C py
275 4.223512 10 C s 46 -4.158301 2 N pz
Vector 125 Occ=0.000000D+00 E= 4.579546D-01
MO Center= -1.3D+00, -8.1D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.176342 9 O s 374 -5.702283 14 N py
430 -5.473841 16 O s 218 5.305642 8 C px
43 -4.743549 2 N s 401 3.984553 15 O s
271 -3.897393 10 C s 155 3.824123 6 C s
305 -3.730537 11 C px 335 -3.644800 12 C py
Vector 126 Occ=0.000000D+00 E= 4.600969D-01
MO Center= -1.3D-02, -4.3D-01, 7.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.027361 10 C s 161 7.780189 6 C py
219 7.654749 8 C py 220 6.916487 8 C pz
45 -6.616550 2 N py 132 -6.615053 5 C py
103 6.282200 4 C py 218 5.166337 8 C px
459 4.738004 18 H s 133 3.756626 5 C pz
Vector 127 Occ=0.000000D+00 E= 4.698754D-01
MO Center= -7.0D-01, -6.7D-01, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.682011 8 C py 374 8.122449 14 N py
220 -7.857285 8 C pz 162 6.934289 6 C pz
188 6.397882 7 O s 159 -5.973834 6 C s
160 5.895497 6 C px 275 5.756782 10 C s
401 -5.662929 15 O s 306 -5.502920 11 C py
Vector 128 Occ=0.000000D+00 E= 4.721927D-01
MO Center= -8.0D-02, 3.1D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 7.288614 14 N py 401 -6.148005 15 O s
43 -5.489202 2 N s 46 -4.825003 2 N pz
97 -4.584411 4 C s 306 -4.540145 11 C py
14 4.504147 1 O s 160 -4.485989 6 C px
188 -4.413085 7 O s 300 4.337622 11 C s
Vector 129 Occ=0.000000D+00 E= 4.781077D-01
MO Center= 3.5D-01, 1.2D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 6.626562 12 C pz 72 6.464334 3 O s
46 6.285048 2 N pz 43 -6.005863 2 N s
372 5.498358 14 N s 131 -5.320837 5 C px
133 -5.223717 5 C pz 162 5.022547 6 C pz
102 4.654681 4 C px 307 -4.537583 11 C pz
Vector 130 Occ=0.000000D+00 E= 4.837608D-01
MO Center= 9.7D-02, 2.8D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.466274 14 N s 430 -8.682211 16 O s
155 -4.941819 6 C s 43 4.791897 2 N s
133 -4.579757 5 C pz 46 4.456024 2 N pz
14 -3.913654 1 O s 449 3.909942 17 H s
335 3.420124 12 C py 401 -3.411946 15 O s
Vector 131 Occ=0.000000D+00 E= 4.929824D-01
MO Center= -8.6D-01, -5.2D-02, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.836677 14 N s 161 6.369238 6 C py
246 -6.244028 9 O s 213 5.919683 8 C s
401 -5.464418 15 O s 219 -5.146983 8 C py
459 4.474781 18 H s 430 -3.918598 16 O s
188 -3.656529 7 O s 307 3.335592 11 C pz
Vector 132 Occ=0.000000D+00 E= 4.958250D-01
MO Center= -2.4D-01, 3.0D-01, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.904739 14 N s 43 11.677378 2 N s
307 11.208352 11 C pz 72 -8.839633 3 O s
430 -8.010436 16 O s 375 -7.493253 14 N pz
401 -7.016683 15 O s 133 6.912016 5 C pz
336 -5.994697 12 C pz 45 5.929647 2 N py
Vector 133 Occ=0.000000D+00 E= 4.991847D-01
MO Center= -4.3D-01, -2.5D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 11.619737 12 C pz 104 -9.965024 4 C pz
102 -8.055500 4 C px 14 -7.990197 1 O s
246 7.860664 9 O s 401 -7.606016 15 O s
133 7.557851 5 C pz 46 7.286483 2 N pz
220 7.278195 8 C pz 307 -7.163094 11 C pz
Vector 134 Occ=0.000000D+00 E= 5.077521D-01
MO Center= -4.9D-02, 9.7D-03, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -7.117950 8 C py 188 6.530609 7 O s
220 -6.241804 8 C pz 307 5.890195 11 C pz
372 5.501431 14 N s 246 -5.210316 9 O s
335 -4.966690 12 C py 334 -4.049868 12 C px
213 3.967410 8 C s 275 -3.455675 10 C s
center of mass
--------------
x = 0.03227802 y = 0.07149290 z = 0.03170514
moments of inertia (a.u.)
------------------
4584.712516458675 -1019.640857652938 -1200.001400672998
-1019.640857652938 4100.184572389948 -215.535349715570
-1200.001400672998 -215.535349715570 3040.407368391966
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.431962 0.372370 0.372370 -1.176703
1 0 1 0 -1.248008 1.266915 1.266915 -3.781837
1 0 0 1 -0.838954 -1.522041 -1.522041 2.205128
2 2 0 0 -76.437993 -370.704725 -370.704725 664.971457
2 1 1 0 -7.611675 -274.459848 -274.459848 541.308022
2 1 0 1 -8.139058 -309.730182 -309.730182 611.321306
2 0 2 0 -77.875209 -518.715434 -518.715434 959.555660
2 0 1 1 3.871774 -61.218365 -61.218365 126.308505
2 0 0 2 -93.682617 -769.805596 -769.805596 1445.928576
Line search:
step= 1.00 grad=-1.6D-03 hess= 4.3D-04 energy= -831.891867 mode=downhill
new step= 1.89 predicted energy= -831.892205
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.07223002 0.69578297 3.25947104
2 N 7.0000 1.79258179 1.22283779 2.19069912
3 O 8.0000 2.21065572 2.32908133 1.85284157
4 C 6.0000 0.91171098 0.49700266 1.25036890
5 C 6.0000 0.46069397 -0.75189747 1.61300932
6 C 6.0000 -0.47411818 -1.51586289 0.77782456
7 O 8.0000 -1.80363758 -1.75263137 1.52861635
8 C 6.0000 -0.70845518 -0.86303542 -0.52880612
9 O 8.0000 -1.61592612 -1.44128219 -1.40109417
10 C 6.0000 -1.39197978 -2.80517013 -1.73625449
11 C 6.0000 -0.18241817 0.37903037 -0.83090711
12 C 6.0000 0.61249279 1.13507194 0.04426528
13 H 1.0000 0.97232000 2.11637520 -0.20984191
14 N 7.0000 -0.41458153 0.96825430 -2.16415193
15 O 8.0000 -0.58889700 2.18540715 -2.22521907
16 O 8.0000 -0.37806806 0.23718507 -3.14172142
17 H 1.0000 0.74975151 -1.13440984 2.57915477
18 H 1.0000 -0.19919944 -2.57434354 0.66390096
19 H 1.0000 -2.42883595 -1.12535922 1.15912935
20 H 1.0000 -2.04978969 -3.03137836 -2.57254957
21 H 1.0000 -1.61909507 -3.46279817 -0.89267908
22 H 1.0000 -0.35434385 -2.96588153 -2.04753580
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1024.2681107210
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.4074231069 -4.4615916184 2.6183389598
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 : 5.39709E-07
Largest S eigenvalue : 8.28365E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.40D-07 9.00D-07 1.45D-06 4.80D-06 6.41D-06 8.28D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 611.7
Time prior to 1st pass: 611.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8894002725 -1.86D+03 4.37D-04 1.77D-02 621.4
d= 0,ls=0.0,diis 2 -831.8921816300 -2.78D-03 6.89D-05 3.66D-04 631.0
d= 0,ls=0.0,diis 3 -831.8921161102 6.55D-05 4.95D-05 1.12D-03 640.6
d= 0,ls=0.0,diis 4 -831.8922232816 -1.07D-04 1.65D-05 1.31D-04 650.3
d= 0,ls=0.0,diis 5 -831.8922324905 -9.21D-06 8.56D-06 3.42D-05 659.9
d= 0,ls=0.0,diis 6 -831.8922358417 -3.35D-06 3.01D-06 2.66D-06 669.6
d= 0,ls=0.0,diis 7 -831.8922361093 -2.68D-07 1.21D-06 4.90D-07 679.2
Total DFT energy = -831.892236109324
One electron energy = -3187.163807996366
Coulomb energy = 1437.112122577124
Exchange-Corr. energy = -106.108661411092
Nuclear repulsion energy = 1024.268110721010
Numeric. integr. density = 112.000019781680
Total iterative time = 67.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.003878D+01
MO Center= 6.1D-01, 1.1D+00, 4.6D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.564820 12 C s 321 0.452230 12 C s
Vector 16 Occ=2.000000D+00 E=-1.111725D+00
MO Center= -4.4D-01, 1.1D+00, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389647 14 N s 422 0.276357 16 O s
393 0.260528 15 O s 368 0.163161 14 N s
426 0.159518 16 O s
Vector 17 Occ=2.000000D+00 E=-1.107071D+00
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.389760 2 N s 6 0.273235 1 O s
64 0.262826 3 O s 10 0.160942 1 O s
68 0.152497 3 O s
Vector 18 Occ=2.000000D+00 E=-9.437130D-01
MO Center= -1.2D+00, -9.8D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.446851 9 O s 242 0.286613 9 O s
393 -0.172466 15 O s
Vector 19 Occ=2.000000D+00 E=-9.350540D-01
MO Center= -6.5D-01, 6.0D-01, -2.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.323985 16 O s 393 0.321699 15 O s
426 -0.226615 16 O s 238 0.222379 9 O s
397 0.223470 15 O s 366 0.167179 14 N py
Vector 20 Occ=2.000000D+00 E=-9.321391D-01
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.360238 3 O s 6 0.352228 1 O s
68 -0.266410 3 O s 10 0.262780 1 O s
37 -0.158279 2 N py
Vector 21 Occ=2.000000D+00 E=-8.585767D-01
MO Center= -1.7D+00, -1.6D+00, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.502729 7 O s 184 0.361293 7 O s
176 -0.171242 7 O s 151 0.161626 6 C s
Vector 22 Occ=2.000000D+00 E=-7.468197D-01
MO Center= 2.2D-01, 2.6D-01, 1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.256655 11 C s 93 0.239182 4 C s
325 0.208101 12 C s 122 0.151300 5 C s
Vector 23 Occ=2.000000D+00 E=-6.915005D-01
MO Center= 4.1D-01, 4.7D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.252007 4 C s 296 -0.236167 11 C s
Vector 24 Occ=2.000000D+00 E=-6.412651D-01
MO Center= -2.5D-01, -6.0D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280328 6 C s 209 0.196393 8 C s
122 0.160427 5 C s
Vector 25 Occ=2.000000D+00 E=-6.050574D-01
MO Center= -7.4D-01, -1.6D+00, -7.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.348831 10 C s
Vector 26 Occ=2.000000D+00 E=-5.733584D-01
MO Center= 3.0D-01, 6.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.290127 12 C s 364 -0.226178 14 N s
422 0.151212 16 O s
Vector 27 Occ=2.000000D+00 E=-5.372355D-01
MO Center= 9.0D-02, -6.2D-01, 3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.234317 5 C s 209 -0.211085 8 C s
35 -0.201319 2 N s 267 -0.181243 10 C s
238 0.160770 9 O s
Vector 28 Occ=2.000000D+00 E=-4.961173D-01
MO Center= -2.5D-01, -4.7D-01, 3.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.240857 6 C s 325 0.168296 12 C s
Vector 29 Occ=2.000000D+00 E=-4.604929D-01
MO Center= 2.4D-01, 6.0D-01, -5.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.202612 16 O s 364 0.193071 14 N s
422 -0.190345 16 O s 397 -0.165822 15 O s
10 0.164814 1 O s 35 -0.157306 2 N s
393 -0.158080 15 O s 6 0.153552 1 O s
Vector 30 Occ=2.000000D+00 E=-4.447278D-01
MO Center= 8.0D-01, 9.2D-01, 4.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.178184 1 O s 68 0.165192 3 O s
6 0.163906 1 O s 64 0.150848 3 O s
Vector 31 Occ=2.000000D+00 E=-4.192198D-01
MO Center= -3.4D-01, 5.4D-01, -1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.271911 14 N px 361 0.179165 14 N px
369 0.171505 14 N px 423 0.150629 16 O px
Vector 32 Occ=2.000000D+00 E=-4.112776D-01
MO Center= 1.8D+00, 1.3D+00, 2.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.264346 2 N px 32 0.173258 2 N px
40 0.168221 2 N px 7 0.150580 1 O px
Vector 33 Occ=2.000000D+00 E=-4.052233D-01
MO Center= -4.5D-01, -7.1D-01, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.135924 9 O py 241 0.133019 9 O pz
269 -0.123387 10 C py
Vector 34 Occ=2.000000D+00 E=-4.018731D-01
MO Center= -4.0D-02, 1.1D+00, -1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.211015 15 O s 426 -0.201395 16 O s
366 -0.187334 14 N py 395 0.184302 15 O py
393 0.176206 15 O s 425 0.169681 16 O pz
422 -0.163758 16 O s
Vector 35 Occ=2.000000D+00 E=-3.939230D-01
MO Center= 1.4D+00, 1.3D+00, 1.3D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.219963 1 O s 68 -0.213587 3 O s
9 0.180328 1 O pz 6 0.176476 1 O s
66 -0.171959 3 O py 64 -0.170733 3 O s
37 0.166451 2 N py 38 -0.151854 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.875855D-01
MO Center= -3.1D-01, -4.0D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.145495 4 C s
Vector 37 Occ=2.000000D+00 E=-3.628405D-01
MO Center= -3.1D-01, -4.6D-01, 3.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.156714 4 C s
Vector 38 Occ=2.000000D+00 E=-3.549114D-01
MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.172042 10 C px 239 0.156755 9 O px
Vector 39 Occ=2.000000D+00 E=-3.505726D-01
MO Center= -6.3D-01, -1.1D+00, -9.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.155625 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.189537D-01
MO Center= -5.2D-01, -1.1D+00, -2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.168905 10 C pz
Vector 41 Occ=2.000000D+00 E=-3.071786D-01
MO Center= -7.4D-01, -1.7D+00, 3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182791 6 C py 457 -0.168086 18 H s
181 0.160600 7 O px
Vector 42 Occ=2.000000D+00 E=-2.954192D-01
MO Center= -6.3D-02, -2.8D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.149717 12 C py 209 0.144479 8 C s
Vector 43 Occ=2.000000D+00 E=-2.672171D-01
MO Center= 2.3D-01, -3.1D-01, 9.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.181212 5 C pz 447 0.163230 17 H s
Vector 44 Occ=2.000000D+00 E=-2.515711D-01
MO Center= -1.1D+00, -1.5D+00, -6.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.188683 9 O px 243 0.161069 9 O px
Vector 45 Occ=2.000000D+00 E=-2.246905D-01
MO Center= -1.3D+00, -1.3D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.202750 6 C s 182 -0.197805 7 O py
183 0.186835 7 O pz 186 -0.167830 7 O py
187 0.165910 7 O pz 184 0.152825 7 O s
Vector 46 Occ=2.000000D+00 E=-2.187516D-01
MO Center= -1.2D-01, -9.5D-02, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.151930 11 C px
Vector 47 Occ=2.000000D+00 E=-2.056781D-01
MO Center= -3.6D-01, 3.7D-01, -1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.173057 15 O px 425 0.163764 16 O pz
398 0.155218 15 O px
Vector 48 Occ=2.000000D+00 E=-1.981278D-01
MO Center= 1.0D-02, 1.1D+00, -1.5D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.267297 16 O px 427 0.243511 16 O px
394 -0.237961 15 O px 398 -0.218211 15 O px
307 -0.204754 11 C pz 372 -0.201918 14 N s
419 0.183812 16 O px 390 -0.163198 15 O px
Vector 49 Occ=2.000000D+00 E=-1.965836D-01
MO Center= 2.1D+00, 1.5D+00, 2.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.251784 3 O px 7 0.249939 1 O px
69 -0.229169 3 O px 11 0.227576 1 O px
61 -0.172810 3 O px 3 0.171719 1 O px
Vector 50 Occ=2.000000D+00 E=-1.920715D-01
MO Center= 1.3D+00, 1.2D+00, 1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.200046 3 O pz 71 0.191402 3 O pz
Vector 51 Occ=2.000000D+00 E=-1.825488D-01
MO Center= -3.2D-01, 1.0D+00, -1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.322232 15 O pz 400 0.301303 15 O pz
392 0.224070 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.737661D-01
MO Center= 1.6D+00, 1.1D+00, 1.7D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.262053 1 O py 67 -0.253911 3 O pz
12 0.238909 1 O py 71 -0.231990 3 O pz
4 0.182856 1 O py 63 -0.176456 3 O pz
7 0.161529 1 O px 11 0.155086 1 O px
Vector 53 Occ=2.000000D+00 E=-1.672929D-01
MO Center= -4.9D-01, -3.4D-01, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.220555 9 O pz 245 0.212401 9 O pz
424 -0.204140 16 O py 428 -0.184100 16 O py
237 0.153172 9 O pz
Vector 54 Occ=2.000000D+00 E=-1.515565D-01
MO Center= -1.4D+00, -1.5D+00, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.263298 7 O py 183 0.252822 7 O pz
187 0.249648 7 O pz 186 0.245250 7 O py
178 0.183156 7 O py 179 0.175708 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.307237D-01
MO Center= -1.4D-01, -1.7D-01, 4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.167176 11 C px
Vector 56 Occ=2.000000D+00 E=-3.858160D-02
MO Center= -7.1D-02, -4.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.189430 5 C px 326 -0.183119 12 C px
330 -0.183073 12 C px 210 0.162756 8 C px
123 0.159706 5 C px 214 0.156871 8 C px
Vector 57 Occ=0.000000D+00 E= 3.450137D-02
MO Center= 9.4D-01, 7.3D-01, 9.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.248009 10 C s 40 0.242194 2 N px
161 -0.224791 6 C py 36 0.208335 2 N px
459 -0.202045 18 H s 369 -0.186354 14 N px
69 -0.164691 3 O px 365 -0.159683 14 N px
11 -0.157870 1 O px 65 -0.150921 3 O px
Vector 58 Occ=0.000000D+00 E= 3.751173D-02
MO Center= 2.5D-01, 1.1D+00, -9.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.343116 14 N px 365 0.291666 14 N px
427 -0.230082 16 O px 398 -0.221384 15 O px
423 -0.203739 16 O px 352 -0.200005 13 H s
394 -0.196287 15 O px 361 0.194557 14 N px
335 0.190156 12 C py 40 0.177195 2 N px
Vector 59 Occ=0.000000D+00 E= 8.108143D-02
MO Center= -1.5D+00, -4.1D+00, -2.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.854083 10 C s 479 -2.227148 20 H s
489 -1.685959 21 H s 499 -1.368846 22 H s
220 1.168383 8 C pz 161 -1.154997 6 C py
219 1.064972 8 C py 372 -0.997609 14 N s
218 0.886534 8 C px 246 -0.850688 9 O s
Vector 60 Occ=0.000000D+00 E= 1.052711D-01
MO Center= -2.4D-01, -2.9D+00, -7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.977689 18 H s 479 -3.410087 20 H s
161 2.916635 6 C py 449 2.650872 17 H s
133 -1.906928 5 C pz 219 -1.650215 8 C py
278 -1.426134 10 C pz 130 -1.301914 5 C s
103 1.241080 4 C py 43 -1.201278 2 N s
Vector 61 Occ=0.000000D+00 E= 1.075021D-01
MO Center= -2.5D+00, -1.1D+00, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.147478 10 C s 469 2.250661 19 H s
219 2.038387 8 C py 499 -1.702067 22 H s
459 -1.581699 18 H s 160 1.484191 6 C px
449 1.471856 17 H s 217 -1.173600 8 C s
218 1.147361 8 C px 130 -1.089784 5 C s
Vector 62 Occ=0.000000D+00 E= 1.173753D-01
MO Center= 2.3D-01, -5.6D-01, -9.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.444748 13 H s 335 -3.719312 12 C py
489 -2.865907 21 H s 307 -2.430502 11 C pz
499 2.339932 22 H s 372 -2.107380 14 N s
43 -1.973453 2 N s 306 1.798086 11 C py
220 1.540809 8 C pz 336 1.399763 12 C pz
Vector 63 Occ=0.000000D+00 E= 1.262576D-01
MO Center= -3.5D-01, -2.1D+00, 9.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.564510 17 H s 133 -3.751322 5 C pz
479 3.618455 20 H s 499 -3.315024 22 H s
276 1.740197 10 C px 162 1.454694 6 C pz
130 -1.444573 5 C s 104 1.361240 4 C pz
469 -1.212953 19 H s 278 1.203538 10 C pz
Vector 64 Occ=0.000000D+00 E= 1.288159D-01
MO Center= 3.2D-01, -2.8D-01, -1.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 5.884633 13 H s 335 -4.670709 12 C py
449 -3.944635 17 H s 489 3.557818 21 H s
219 -2.915855 8 C py 133 2.868664 5 C pz
275 -2.818561 10 C s 132 -2.193830 5 C py
372 1.893489 14 N s 499 -1.900877 22 H s
Vector 65 Occ=0.000000D+00 E= 1.393468D-01
MO Center= 1.5D-01, -1.4D-01, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.836781 8 C py 220 1.425639 8 C pz
449 -1.334326 17 H s 43 1.324338 2 N s
102 -1.280629 4 C px 335 1.206784 12 C py
352 -1.048220 13 H s 479 1.003812 20 H s
131 0.966366 5 C px 489 -0.964997 21 H s
Vector 66 Occ=0.000000D+00 E= 1.407747D-01
MO Center= -5.4D-01, -2.4D+00, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.668186 18 H s 161 4.674337 6 C py
449 -3.603987 17 H s 275 3.407934 10 C s
307 -2.689843 11 C pz 133 2.572501 5 C pz
499 -2.321985 22 H s 372 -2.044648 14 N s
336 1.972269 12 C pz 104 -1.939728 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.598402D-01
MO Center= 8.4D-01, 1.8D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.242200 2 N s 104 -4.916565 4 C pz
102 -4.079832 4 C px 103 -3.391448 4 C py
307 -2.660087 11 C pz 449 2.606811 17 H s
161 -2.584382 6 C py 352 1.797407 13 H s
97 -1.786252 4 C s 336 1.642994 12 C pz
Vector 68 Occ=0.000000D+00 E= 1.622877D-01
MO Center= -9.5D-01, -2.4D+00, -2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.046884 18 H s 489 -5.559458 21 H s
449 -4.081295 17 H s 372 3.356526 14 N s
307 3.249348 11 C pz 133 3.117141 5 C pz
220 -2.878851 8 C pz 479 2.701367 20 H s
161 2.188980 6 C py 499 -2.197083 22 H s
Vector 69 Occ=0.000000D+00 E= 1.718989D-01
MO Center= -6.6D-01, -1.6D-01, -7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.445113 14 N s 307 3.703951 11 C pz
275 3.099286 10 C s 306 -2.545090 11 C py
161 -2.317200 6 C py 72 -2.161813 3 O s
220 2.161596 8 C pz 277 2.006721 10 C py
352 1.934496 13 H s 449 -1.803303 17 H s
Vector 70 Occ=0.000000D+00 E= 1.796118D-01
MO Center= -5.1D-01, -3.6D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 3.858182 11 C pz 43 3.346301 2 N s
499 3.092153 22 H s 352 2.898910 13 H s
372 2.773876 14 N s 275 -2.647725 10 C s
304 -2.346266 11 C s 159 -2.295799 6 C s
130 -2.051589 5 C s 220 -2.045140 8 C pz
Vector 71 Occ=0.000000D+00 E= 1.865420D-01
MO Center= 1.8D-01, -3.4D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.251689 2 N s 161 -3.979797 6 C py
160 3.472604 6 C px 459 -3.475527 18 H s
306 -2.851595 11 C py 218 -2.694751 8 C px
219 2.442240 8 C py 103 -2.154596 4 C py
372 2.009464 14 N s 132 1.985319 5 C py
Vector 72 Occ=0.000000D+00 E= 1.937735D-01
MO Center= -6.2D-01, -3.7D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.556855 10 C s 219 6.800409 8 C py
220 3.696232 8 C pz 372 3.712083 14 N s
43 3.447293 2 N s 161 -3.328665 6 C py
218 3.129665 8 C px 160 2.931720 6 C px
277 2.673098 10 C py 335 2.474340 12 C py
Vector 73 Occ=0.000000D+00 E= 1.982262D-01
MO Center= 2.6D-01, -5.2D-01, 5.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.135906 10 C s 43 -5.682905 2 N s
372 -5.142169 14 N s 14 3.349095 1 O s
161 -3.113452 6 C py 459 -3.067579 18 H s
220 2.816758 8 C pz 218 2.763091 8 C px
219 2.284749 8 C py 430 2.158932 16 O s
Vector 74 Occ=0.000000D+00 E= 1.985064D-01
MO Center= -1.1D+00, -2.5D+00, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.736325 10 C s 489 -4.557288 21 H s
43 4.108804 2 N s 161 -3.736893 6 C py
479 -2.934230 20 H s 246 -2.682602 9 O s
372 -2.561904 14 N s 459 -2.519915 18 H s
159 2.333083 6 C s 102 -2.298790 4 C px
Vector 75 Occ=0.000000D+00 E= 2.043940D-01
MO Center= -7.0D-01, -5.6D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.142221 10 C s 219 5.001994 8 C py
278 4.306530 10 C pz 43 -3.407168 2 N s
489 -3.229885 21 H s 220 3.213721 8 C pz
401 -2.894138 15 O s 218 2.722022 8 C px
479 2.706255 20 H s 246 2.410543 9 O s
Vector 76 Occ=0.000000D+00 E= 2.143007D-01
MO Center= -2.6D-01, -1.2D+00, -6.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 -4.836810 20 H s 275 4.528553 10 C s
43 -3.741576 2 N s 278 -3.671256 10 C pz
459 3.080479 18 H s 219 -2.916792 8 C py
161 2.848908 6 C py 306 2.471788 11 C py
372 2.272130 14 N s 72 2.115768 3 O s
Vector 77 Occ=0.000000D+00 E= 2.193659D-01
MO Center= -3.1D-01, -1.6D+00, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.565085 10 C s 276 5.325561 10 C px
219 5.118419 8 C py 459 -4.974020 18 H s
479 4.796383 20 H s 449 4.549767 17 H s
499 -4.385804 22 H s 160 3.861311 6 C px
278 3.193526 10 C pz 217 -3.108457 8 C s
Vector 78 Occ=0.000000D+00 E= 2.235109D-01
MO Center= 3.0D-01, -1.4D+00, 6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.983593 10 C s 459 5.568621 18 H s
133 -4.603550 5 C pz 449 4.288395 17 H s
489 -4.047539 21 H s 161 3.660074 6 C py
130 -2.624508 5 C s 220 -2.502474 8 C pz
159 -2.289958 6 C s 372 -2.262629 14 N s
Vector 79 Occ=0.000000D+00 E= 2.279007D-01
MO Center= -3.5D-01, -2.1D-02, -8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.858784 10 C s 401 5.824819 15 O s
372 -4.287878 14 N s 374 -4.229592 14 N py
219 3.700056 8 C py 161 3.407423 6 C py
459 3.330816 18 H s 307 -3.127865 11 C pz
430 -3.064247 16 O s 160 2.689115 6 C px
Vector 80 Occ=0.000000D+00 E= 2.320869D-01
MO Center= 3.8D-01, 2.9D-01, 7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.770584 10 C s 336 4.520431 12 C pz
307 -4.151036 11 C pz 218 3.919284 8 C px
219 3.911858 8 C py 459 -3.676284 18 H s
305 -3.641633 11 C px 104 -3.489719 4 C pz
72 -3.174559 3 O s 372 -3.141287 14 N s
Vector 81 Occ=0.000000D+00 E= 2.350249D-01
MO Center= 5.7D-01, 4.3D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.194373 12 C py 352 -6.537819 13 H s
133 -5.086334 5 C pz 449 4.618743 17 H s
132 4.216555 5 C py 430 2.873075 16 O s
162 2.835461 6 C pz 131 -2.735836 5 C px
334 2.718015 12 C px 305 -2.306726 11 C px
Vector 82 Occ=0.000000D+00 E= 2.376134D-01
MO Center= 3.9D-01, -1.0D-01, 2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.523927 2 N s 372 -6.327781 14 N s
104 -6.199908 4 C pz 14 -6.029938 1 O s
307 -5.908390 11 C pz 102 -4.852442 4 C px
218 4.756532 8 C px 352 -4.641802 13 H s
459 4.356768 18 H s 335 4.302440 12 C py
Vector 83 Occ=0.000000D+00 E= 2.424032D-01
MO Center= -5.3D-01, -8.8D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.418758 14 N s 307 7.567580 11 C pz
161 5.986318 6 C py 219 -5.056075 8 C py
459 4.841651 18 H s 220 -4.238752 8 C pz
430 -3.755120 16 O s 336 -3.489516 12 C pz
401 -3.483736 15 O s 275 -3.452498 10 C s
Vector 84 Occ=0.000000D+00 E= 2.464505D-01
MO Center= -1.6D-01, -6.5D-01, -5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.432608 10 C s 372 7.866839 14 N s
335 6.849891 12 C py 162 6.343862 6 C pz
352 -5.877431 13 H s 307 5.570541 11 C pz
133 -4.783171 5 C pz 306 -4.760732 11 C py
479 4.577462 20 H s 336 -4.296760 12 C pz
Vector 85 Occ=0.000000D+00 E= 2.541541D-01
MO Center= -1.2D-01, -2.8D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.473392 17 H s 133 -4.700865 5 C pz
307 -4.254817 11 C pz 102 3.761724 4 C px
131 -3.639370 5 C px 334 -3.095093 12 C px
220 2.887875 8 C pz 188 -2.770468 7 O s
333 -2.511674 12 C s 161 2.108654 6 C py
Vector 86 Occ=0.000000D+00 E= 2.591120D-01
MO Center= -4.4D-01, -3.7D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 8.151348 8 C px 305 -8.033250 11 C px
430 -5.325976 16 O s 374 -4.926984 14 N py
160 -4.898110 6 C px 334 4.606458 12 C px
306 4.280668 11 C py 401 4.162590 15 O s
102 -3.703079 4 C px 499 3.701117 22 H s
Vector 87 Occ=0.000000D+00 E= 2.619180D-01
MO Center= -2.5D-03, -8.7D-01, 7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.786838 10 C s 449 -7.026299 17 H s
459 6.826646 18 H s 133 6.668943 5 C pz
161 6.272347 6 C py 14 -5.258010 1 O s
43 4.842885 2 N s 218 4.019831 8 C px
132 -3.885169 5 C py 217 -3.526576 8 C s
Vector 88 Occ=0.000000D+00 E= 2.679100D-01
MO Center= 4.8D-02, -8.8D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.429321 11 C pz 43 -8.543494 2 N s
372 7.458101 14 N s 430 -6.778311 16 O s
104 6.170955 4 C pz 220 -6.031506 8 C pz
72 5.782984 3 O s 275 -5.645545 10 C s
459 -5.578559 18 H s 336 -5.314482 12 C pz
Vector 89 Occ=0.000000D+00 E= 2.695007D-01
MO Center= 1.5D-02, 3.6D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.672204 14 N s 430 -6.169553 16 O s
335 4.804721 12 C py 103 -3.599576 4 C py
104 -3.511787 4 C pz 14 -3.370834 1 O s
306 -3.364925 11 C py 133 3.332529 5 C pz
161 -3.220289 6 C py 489 -3.174298 21 H s
Vector 90 Occ=0.000000D+00 E= 2.734076D-01
MO Center= 5.6D-01, 2.6D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.120200 2 N s 102 -8.466185 4 C px
103 -7.319039 4 C py 104 -6.369497 4 C pz
14 -5.397716 1 O s 305 -5.075450 11 C px
334 4.378252 12 C px 220 -3.229721 8 C pz
131 2.685224 5 C px 155 2.582863 6 C s
Vector 91 Occ=0.000000D+00 E= 2.802691D-01
MO Center= -1.8D-01, -5.9D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -6.756128 12 C pz 104 6.708504 4 C pz
220 -6.045235 8 C pz 133 -5.001772 5 C pz
14 4.743533 1 O s 45 4.694418 2 N py
162 4.452319 6 C pz 372 -4.411870 14 N s
43 -4.329428 2 N s 132 3.702143 5 C py
Vector 92 Occ=0.000000D+00 E= 2.830615D-01
MO Center= 7.6D-01, 4.5D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.553201 2 N s 72 -8.081785 3 O s
307 8.049306 11 C pz 372 7.670715 14 N s
336 -6.663175 12 C pz 161 -6.603204 6 C py
335 5.870245 12 C py 103 -5.335129 4 C py
45 5.015967 2 N py 459 -4.924608 18 H s
Vector 93 Occ=0.000000D+00 E= 2.926324D-01
MO Center= -5.8D-01, -1.5D+00, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.806863 14 N s 459 4.688517 18 H s
133 4.266994 5 C pz 45 -4.108845 2 N py
275 -3.869489 10 C s 72 3.638040 3 O s
14 -3.600559 1 O s 104 -3.595206 4 C pz
162 -3.471015 6 C pz 489 -3.277090 21 H s
Vector 94 Occ=0.000000D+00 E= 2.969210D-01
MO Center= 1.8D-01, -8.2D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 9.523905 11 C py 219 -7.321221 8 C py
307 -5.979987 11 C pz 372 -5.090950 14 N s
374 -4.831631 14 N py 161 4.734104 6 C py
132 -4.529525 5 C py 401 4.044895 15 O s
14 -3.906448 1 O s 104 -3.907802 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.033875D-01
MO Center= -1.3D-01, -2.7D-01, -6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.639243 14 N s 307 7.088160 11 C pz
43 6.630462 2 N s 306 -6.575088 11 C py
401 -5.597263 15 O s 130 -5.440839 5 C s
219 5.201211 8 C py 162 5.151129 6 C pz
159 -4.979645 6 C s 374 4.609280 14 N py
Vector 96 Occ=0.000000D+00 E= 3.047591D-01
MO Center= -3.9D-01, -7.8D-01, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.323445 2 N s 219 -10.387462 8 C py
104 -5.675595 4 C pz 102 -5.441937 4 C px
218 -5.450030 8 C px 103 -4.996919 4 C py
220 -4.239958 8 C pz 372 4.244042 14 N s
72 -4.168004 3 O s 306 4.041170 11 C py
Vector 97 Occ=0.000000D+00 E= 3.089495D-01
MO Center= 1.1D-01, -5.6D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.448545 2 N s 220 -7.491484 8 C pz
372 7.030017 14 N s 102 -6.793272 4 C px
219 -6.501568 8 C py 104 -6.230480 4 C pz
14 -4.704821 1 O s 161 4.606392 6 C py
307 3.850055 11 C pz 275 -3.788481 10 C s
Vector 98 Occ=0.000000D+00 E= 3.169909D-01
MO Center= 5.7D-01, 2.8D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 16.812131 11 C pz 372 15.675918 14 N s
43 -10.395286 2 N s 336 -8.804882 12 C pz
104 7.367046 4 C pz 102 6.059510 4 C px
430 -5.899449 16 O s 14 4.972421 1 O s
162 4.370378 6 C pz 45 4.173118 2 N py
Vector 99 Occ=0.000000D+00 E= 3.204710D-01
MO Center= 1.2D-01, 3.6D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.732551 11 C pz 372 11.969062 14 N s
336 -6.859094 12 C pz 46 -5.142455 2 N pz
306 -5.002912 11 C py 161 -4.879805 6 C py
220 -4.615631 8 C pz 14 4.388274 1 O s
300 -4.063494 11 C s 45 3.527601 2 N py
Vector 100 Occ=0.000000D+00 E= 3.297115D-01
MO Center= -1.9D-01, 6.6D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.932928 2 N s 372 -9.809538 14 N s
104 -6.296088 4 C pz 103 -5.292686 4 C py
102 -5.172853 4 C px 220 -4.247068 8 C pz
305 -4.168450 11 C px 307 -3.456912 11 C pz
14 -3.148926 1 O s 72 -2.857105 3 O s
Vector 101 Occ=0.000000D+00 E= 3.356610D-01
MO Center= 3.3D-01, 5.1D-02, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.244100 8 C pz 219 7.196607 8 C py
275 6.261648 10 C s 307 -5.770142 11 C pz
336 4.807995 12 C pz 133 3.782033 5 C pz
246 3.535031 9 O s 102 2.993660 4 C px
218 2.895999 8 C px 162 -2.723479 6 C pz
Vector 102 Occ=0.000000D+00 E= 3.395778D-01
MO Center= -4.0D-01, -3.5D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.046197 10 C s 220 9.001111 8 C pz
219 7.821498 8 C py 218 6.030647 8 C px
307 -5.954645 11 C pz 334 3.857669 12 C px
335 3.609959 12 C py 217 -3.520689 8 C s
45 -3.475079 2 N py 278 3.307673 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.475298D-01
MO Center= 3.1D-01, -1.6D-02, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.513756 14 N s 43 5.778872 2 N s
220 5.190068 8 C pz 132 -4.655907 5 C py
401 -4.122576 15 O s 45 -4.023287 2 N py
374 3.892879 14 N py 14 -3.258236 1 O s
97 -3.249536 4 C s 336 3.246615 12 C pz
Vector 104 Occ=0.000000D+00 E= 3.572059D-01
MO Center= -1.9D-01, 1.7D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.830224 2 N s 220 7.621114 8 C pz
219 7.196556 8 C py 217 -4.463523 8 C s
103 -4.256873 4 C py 104 -4.022126 4 C pz
161 -4.017750 6 C py 162 -3.842959 6 C pz
307 -3.687339 11 C pz 333 -2.954188 12 C s
Vector 105 Occ=0.000000D+00 E= 3.580774D-01
MO Center= 9.3D-02, -4.7D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.091385 14 N s 43 -4.503451 2 N s
102 4.522778 4 C px 161 4.322667 6 C py
72 3.515050 3 O s 275 -3.454404 10 C s
306 -3.429337 11 C py 218 -3.268009 8 C px
459 3.265700 18 H s 307 3.077405 11 C pz
Vector 106 Occ=0.000000D+00 E= 3.643651D-01
MO Center= -2.7D-01, -1.4D-01, 6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.668943 8 C pz 275 7.549754 10 C s
219 6.999540 8 C py 305 5.049599 11 C px
133 5.013232 5 C pz 372 4.879567 14 N s
306 -4.609218 11 C py 336 4.211416 12 C pz
161 -3.824581 6 C py 401 -3.079318 15 O s
Vector 107 Occ=0.000000D+00 E= 3.727513D-01
MO Center= -3.4D-02, -3.4D-01, 6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -11.358662 11 C pz 275 10.550622 10 C s
372 -10.349006 14 N s 219 7.292604 8 C py
220 6.866912 8 C pz 336 6.376913 12 C pz
161 -5.445497 6 C py 162 -4.369536 6 C pz
430 4.271094 16 O s 132 3.830154 5 C py
Vector 108 Occ=0.000000D+00 E= 3.780832D-01
MO Center= 3.1D-01, -4.4D-01, 8.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.334873 10 C s 219 8.464331 8 C py
133 -5.718950 5 C pz 162 4.316753 6 C pz
372 -4.063911 14 N s 307 -3.495377 11 C pz
449 3.495019 17 H s 220 3.444438 8 C pz
278 3.367950 10 C pz 217 -3.070396 8 C s
Vector 109 Occ=0.000000D+00 E= 3.827456D-01
MO Center= 1.8D-01, 2.7D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.199406 10 C s 307 9.441578 11 C pz
336 -9.068856 12 C pz 104 5.510588 4 C pz
334 -4.758192 12 C px 102 3.632095 4 C px
14 3.263503 1 O s 375 -3.074027 14 N pz
305 2.808875 11 C px 374 -2.570101 14 N py
Vector 110 Occ=0.000000D+00 E= 3.887440D-01
MO Center= 1.0D-01, 1.9D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.976704 5 C pz 335 5.938965 12 C py
220 5.736683 8 C pz 219 5.514363 8 C py
449 -4.969179 17 H s 218 4.490247 8 C px
162 -4.314362 6 C pz 352 -3.848765 13 H s
160 -3.803401 6 C px 131 3.711047 5 C px
Vector 111 Occ=0.000000D+00 E= 3.953925D-01
MO Center= -2.1D-01, -2.8D-01, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.746399 6 C py 219 -7.606187 8 C py
459 7.295541 18 H s 335 -7.158274 12 C py
306 6.339625 11 C py 160 -5.401814 6 C px
155 -5.078618 6 C s 213 5.052490 8 C s
132 -4.926941 5 C py 352 4.923081 13 H s
Vector 112 Occ=0.000000D+00 E= 3.980206D-01
MO Center= 3.7D-01, 8.2D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.836938 4 C pz 372 -6.347196 14 N s
336 -6.200080 12 C pz 334 -6.067919 12 C px
46 -5.733538 2 N pz 102 5.261419 4 C px
305 5.272044 11 C px 220 4.704937 8 C pz
335 -4.421482 12 C py 373 -3.576875 14 N px
Vector 113 Occ=0.000000D+00 E= 4.023932D-01
MO Center= -3.5D-01, -2.8D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.135928 6 C py 305 6.743746 11 C px
218 -4.979765 8 C px 336 -4.368397 12 C pz
459 4.318744 18 H s 373 -3.551641 14 N px
334 -3.453868 12 C px 275 -3.335405 10 C s
102 3.162493 4 C px 132 -3.130027 5 C py
Vector 114 Occ=0.000000D+00 E= 4.078710D-01
MO Center= 1.4D-02, -2.8D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.799375 10 C s 131 4.905516 5 C px
271 4.190249 10 C s 103 -4.065222 4 C py
307 4.061246 11 C pz 220 -3.971339 8 C pz
133 3.836256 5 C pz 102 -3.461342 4 C px
45 3.075681 2 N py 374 2.994586 14 N py
Vector 115 Occ=0.000000D+00 E= 4.142118D-01
MO Center= 2.8D-01, 1.5D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.228761 12 C py 374 -5.492291 14 N py
220 4.990954 8 C pz 430 -4.678812 16 O s
219 4.231437 8 C py 372 4.118571 14 N s
160 3.754222 6 C px 352 -3.751009 13 H s
46 3.535367 2 N pz 449 3.431815 17 H s
Vector 116 Occ=0.000000D+00 E= 4.184129D-01
MO Center= -3.8D-01, 3.1D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.432053 11 C pz 372 10.173179 14 N s
45 7.392553 2 N py 275 -7.123188 10 C s
220 -6.913621 8 C pz 336 -6.418221 12 C pz
14 5.471712 1 O s 161 -5.226391 6 C py
46 -5.122692 2 N pz 72 -4.980012 3 O s
Vector 117 Occ=0.000000D+00 E= 4.223888D-01
MO Center= -9.1D-02, -6.8D-01, 1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.863700 10 C s 45 7.385461 2 N py
161 6.951500 6 C py 14 6.733418 1 O s
133 -6.506919 5 C pz 46 -6.269707 2 N pz
72 -5.912017 3 O s 126 -5.017700 5 C s
336 -4.385379 12 C pz 335 4.242486 12 C py
Vector 118 Occ=0.000000D+00 E= 4.262356D-01
MO Center= 2.4D-01, 1.0D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -7.417891 12 C pz 307 7.210269 11 C pz
275 -6.278941 10 C s 372 5.938698 14 N s
132 5.633158 5 C py 161 -5.243418 6 C py
104 5.150620 4 C pz 46 -4.890803 2 N pz
133 -4.833400 5 C pz 218 -4.661927 8 C px
Vector 119 Occ=0.000000D+00 E= 4.385663D-01
MO Center= -5.0D-01, 3.3D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.538546 11 C pz 375 -6.379990 14 N pz
218 -4.840307 8 C px 306 -4.575265 11 C py
161 -4.372432 6 C py 430 -4.307685 16 O s
126 3.394195 5 C s 43 3.374276 2 N s
213 -3.329006 8 C s 372 3.210565 14 N s
Vector 120 Occ=0.000000D+00 E= 4.399577D-01
MO Center= -1.2D-01, -7.4D-03, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 8.938705 11 C pz 336 -7.484152 12 C pz
275 6.464068 10 C s 220 -6.048227 8 C pz
162 5.949326 6 C pz 375 -5.544002 14 N pz
104 4.777429 4 C pz 300 4.652645 11 C s
271 4.385623 10 C s 133 -4.301742 5 C pz
Vector 121 Occ=0.000000D+00 E= 4.408146D-01
MO Center= -2.0D-01, 6.5D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 8.561572 11 C px 275 -6.787224 10 C s
219 -6.736775 8 C py 336 -6.741077 12 C pz
334 -5.910136 12 C px 104 5.774704 4 C pz
401 -5.335555 15 O s 218 -4.824323 8 C px
307 4.839926 11 C pz 374 4.705346 14 N py
Vector 122 Occ=0.000000D+00 E= 4.456065D-01
MO Center= -4.2D-02, -1.6D-02, -7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.474127 8 C py 305 5.997018 11 C px
102 5.793189 4 C px 336 -5.576922 12 C pz
375 -5.091770 14 N pz 160 5.000197 6 C px
246 5.013683 9 O s 220 4.418813 8 C pz
335 4.290826 12 C py 306 -4.077224 11 C py
Vector 123 Occ=0.000000D+00 E= 4.521999D-01
MO Center= -3.9D-01, -1.3D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.647170 8 C py 307 -7.649308 11 C pz
335 7.512615 12 C py 306 -6.882526 11 C py
374 6.680391 14 N py 275 6.130934 10 C s
430 5.786893 16 O s 43 4.841660 2 N s
375 4.828439 14 N pz 218 4.763595 8 C px
Vector 124 Occ=0.000000D+00 E= 4.571393D-01
MO Center= 9.9D-01, 7.9D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -7.339737 12 C pz 219 7.087228 8 C py
104 6.969136 4 C pz 102 6.685838 4 C px
133 -5.681906 5 C pz 335 5.593418 12 C py
44 -5.085538 2 N px 275 4.981088 10 C s
43 4.956099 2 N s 46 -4.817905 2 N pz
Vector 125 Occ=0.000000D+00 E= 4.594569D-01
MO Center= 4.8D-02, -2.8D-01, 9.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.610275 6 C py 45 -6.751190 2 N py
132 -6.559797 5 C py 103 6.432639 4 C py
220 6.409191 8 C pz 275 6.283643 10 C s
219 5.957885 8 C py 218 4.762226 8 C px
133 4.635774 5 C pz 459 4.329210 18 H s
Vector 126 Occ=0.000000D+00 E= 4.600284D-01
MO Center= -1.4D+00, -8.9D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 7.281193 14 N py 246 -6.484684 9 O s
430 6.220395 16 O s 43 4.856263 2 N s
218 -4.843169 8 C px 306 -4.751969 11 C py
401 -4.664021 15 O s 459 3.914603 18 H s
305 3.782290 11 C px 335 3.647426 12 C py
Vector 127 Occ=0.000000D+00 E= 4.695349D-01
MO Center= -6.4D-01, -5.4D-01, -9.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.595012 8 C py 374 8.250775 14 N py
220 -7.354817 8 C pz 162 7.042240 6 C pz
306 -5.833558 11 C py 188 5.744580 7 O s
275 5.710660 10 C s 401 -5.662022 15 O s
160 5.418095 6 C px 246 5.358150 9 O s
Vector 128 Occ=0.000000D+00 E= 4.728774D-01
MO Center= -2.8D-01, -1.3D-02, 2.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.312584 2 N s 374 -6.262422 14 N py
188 5.487033 7 O s 401 5.505031 15 O s
160 4.888879 6 C px 14 -4.426625 1 O s
46 4.289768 2 N pz 97 4.204906 4 C s
217 -4.154947 8 C s 102 -3.989889 4 C px
Vector 129 Occ=0.000000D+00 E= 4.774622D-01
MO Center= 4.0D-01, 1.2D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.885599 2 N pz 372 6.570459 14 N s
336 6.258292 12 C pz 72 5.915920 3 O s
133 -5.579005 5 C pz 131 -5.485914 5 C px
162 5.160394 6 C pz 43 -4.844595 2 N s
102 4.314598 4 C px 104 -4.043127 4 C pz
Vector 130 Occ=0.000000D+00 E= 4.842534D-01
MO Center= -1.2D-01, 2.3D-01, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.557484 14 N s 430 -8.923947 16 O s
155 -4.633356 6 C s 43 4.395261 2 N s
46 4.161012 2 N pz 133 -3.873239 5 C pz
14 -3.760071 1 O s 219 -3.705848 8 C py
401 -3.451934 15 O s 449 3.436893 17 H s
Vector 131 Occ=0.000000D+00 E= 4.924737D-01
MO Center= -8.4D-01, -5.1D-02, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.707888 14 N s 246 -6.059448 9 O s
219 -5.833512 8 C py 161 5.560722 6 C py
213 5.239250 8 C s 300 -4.122915 11 C s
218 -4.061476 8 C px 220 -3.601142 8 C pz
155 3.500778 6 C s 188 -3.353371 7 O s
Vector 132 Occ=0.000000D+00 E= 4.949486D-01
MO Center= -1.5D-01, 3.1D-01, -3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 18.943578 14 N s 43 12.273589 2 N s
307 10.446544 11 C pz 430 -8.850894 16 O s
72 -8.745800 3 O s 401 -8.652400 15 O s
133 7.848089 5 C pz 375 -7.200911 14 N pz
449 -6.215261 17 H s 45 5.392209 2 N py
Vector 133 Occ=0.000000D+00 E= 5.006524D-01
MO Center= -4.1D-01, -6.2D-03, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 11.209854 12 C pz 104 -9.246823 4 C pz
14 -7.679220 1 O s 401 -7.579899 15 O s
102 -7.453653 4 C px 246 7.252238 9 O s
372 7.181329 14 N s 46 7.099946 2 N pz
133 6.935987 5 C pz 220 6.790592 8 C pz
center of mass
--------------
x = 0.02993103 y = 0.06464424 z = 0.03587290
moments of inertia (a.u.)
------------------
4565.804231891488 -1018.612931117421 -1189.883271720090
-1018.612931117421 4101.245331458820 -225.823224138983
-1189.883271720090 -225.823224138983 3033.837408816300
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.368421 0.519501 0.519501 -1.407423
1 0 1 0 -1.193299 1.634146 1.634146 -4.461592
1 0 0 1 -0.845608 -1.731974 -1.731974 2.618339
2 2 0 0 -76.753468 -372.396939 -372.396939 668.040411
2 1 1 0 -7.792174 -274.042871 -274.042871 540.293568
2 1 0 1 -7.848124 -307.012803 -307.012803 606.177482
2 0 2 0 -77.782518 -515.133141 -515.133141 952.483765
2 0 1 1 3.913549 -63.994036 -63.994036 131.901621
2 0 0 2 -93.272324 -768.774935 -768.774935 1444.277546
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 3.915947 1.314839 6.159507 -0.002844 0.002140 -0.007683
2 N 3.387488 2.310828 4.139821 0.005991 0.001548 0.009535
3 O 4.177534 4.401326 3.501363 -0.002550 -0.003133 -0.001635
4 C 1.722884 0.939199 2.362855 0.001677 -0.002903 0.000194
5 C 0.870585 -1.420880 3.048146 -0.006650 -0.004748 -0.001240
6 C -0.895953 -2.864565 1.469875 0.008092 0.007347 -0.002031
7 O -3.408381 -3.311993 2.888666 -0.002943 0.002108 0.001702
8 C -1.338786 -1.630900 -0.999299 -0.000213 0.000080 0.003925
9 O -3.053658 -2.723628 -2.647684 -0.001569 0.000761 -0.000241
10 C -2.630460 -5.301003 -3.281045 -0.003584 -0.001553 -0.001671
11 C -0.344720 0.716264 -1.570187 0.000654 -0.001932 -0.001322
12 C 1.157444 2.144975 0.083649 0.000593 0.000226 0.001303
13 H 1.837418 3.999369 -0.396544 0.000308 0.002762 -0.000266
14 N -0.783445 1.829735 -4.089654 -0.001319 -0.001369 -0.008580
15 O -1.112854 4.129821 -4.205054 0.001247 -0.000625 0.001109
16 O -0.714445 0.448215 -5.936993 -0.000573 0.002526 0.006894
17 H 1.416825 -2.143724 4.873896 0.000244 0.002894 0.002000
18 H -0.376432 -4.864804 1.254591 -0.001152 -0.001308 -0.001644
19 H -4.589834 -2.126621 2.190437 0.002029 -0.004607 -0.000446
20 H -3.873541 -5.728474 -4.861414 0.000904 -0.000181 -0.000604
21 H -3.059646 -6.543740 -1.686919 0.000677 0.000286 0.000455
22 H -0.669613 -5.604703 -3.869282 0.000981 -0.000320 0.000248
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.43 |
----------------------------------------
| WALL | 0.01 | 19.34 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -831.89223611 -1.6D-03 0.00828 0.00148 0.08960 0.31661 748.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.22404 -0.00828
2 Stretch 2 3 1.22992 -0.00323
3 Stretch 2 4 1.47885 0.00077
4 Stretch 4 5 1.37647 0.00031
5 Stretch 4 12 1.39691 0.00044
6 Stretch 5 6 1.46801 -0.00259
7 Stretch 5 17 1.07857 0.00083
8 Stretch 6 7 1.54511 0.00178
9 Stretch 6 8 1.47932 -0.00097
10 Stretch 6 18 1.09952 0.00114
11 Stretch 7 19 0.95962 -0.00416
12 Stretch 8 9 1.38519 0.00325
13 Stretch 8 11 1.38228 0.00012
14 Stretch 9 10 1.42221 0.00191
15 Stretch 10 20 1.08778 -0.00005
16 Stretch 10 21 1.09347 0.00004
17 Stretch 10 22 1.09518 0.00091
18 Stretch 11 12 1.40336 0.00122
19 Stretch 11 14 1.47602 0.00084
20 Stretch 12 13 1.07564 0.00269
21 Stretch 14 15 1.23109 -0.00085
22 Stretch 14 16 1.22124 -0.00705
23 Bend 1 2 3 123.33158 0.00192
24 Bend 1 2 4 118.68178 -0.00025
25 Bend 2 4 5 118.22749 0.00094
26 Bend 2 4 12 116.89781 -0.00096
27 Bend 3 2 4 117.98627 -0.00167
28 Bend 4 5 6 122.06914 0.00038
29 Bend 4 5 17 118.03180 -0.00168
30 Bend 4 12 11 114.43726 -0.00111
31 Bend 4 12 13 123.30032 0.00053
32 Bend 5 4 12 124.87057 0.00002
33 Bend 5 6 7 110.56286 -0.00041
34 Bend 5 6 8 111.94556 0.00138
35 Bend 5 6 18 113.62278 0.00019
36 Bend 6 5 17 119.71732 0.00132
37 Bend 6 7 19 105.86320 -0.00012
38 Bend 6 8 9 118.40941 0.00067
39 Bend 6 8 11 121.95775 0.00006
40 Bend 7 6 8 111.13150 -0.00038
41 Bend 7 6 18 96.77534 -0.00052
42 Bend 8 6 18 111.89599 -0.00057
43 Bend 8 9 10 116.46008 0.00135
44 Bend 8 11 12 124.28811 -0.00062
45 Bend 8 11 14 119.75276 -0.00008
46 Bend 9 8 11 119.12960 -0.00071
47 Bend 9 10 20 106.58168 0.00064
48 Bend 9 10 21 111.23791 -0.00031
49 Bend 9 10 22 110.90993 -0.00018
50 Bend 11 12 13 122.25244 0.00059
51 Bend 11 14 15 117.50059 -0.00017
52 Bend 11 14 16 118.64417 -0.00114
53 Bend 12 11 14 115.93410 0.00070
54 Bend 15 14 16 123.80565 0.00130
55 Bend 20 10 21 110.02562 0.00042
56 Bend 20 10 22 108.90010 -0.00023
57 Bend 21 10 22 109.13578 -0.00031
58 Torsion 1 2 4 5 -0.95172 0.00009
59 Torsion 1 2 4 12 179.75185 -0.00005
60 Torsion 2 4 5 6 176.64822 0.00036
61 Torsion 2 4 5 17 1.56494 0.00006
62 Torsion 2 4 12 11 177.57371 0.00023
63 Torsion 2 4 12 13 -1.29889 -0.00016
64 Torsion 3 2 4 5 178.83627 0.00007
65 Torsion 3 2 4 12 -0.46017 -0.00006
66 Torsion 4 5 6 7 -117.18699 -0.00099
67 Torsion 4 5 6 8 7.30366 -0.00079
68 Torsion 4 5 6 18 135.25931 -0.00022
69 Torsion 4 12 11 8 3.64060 -0.00024
70 Torsion 4 12 11 14 -174.52874 -0.00034
71 Torsion 5 4 12 11 -1.67073 0.00008
72 Torsion 5 4 12 13 179.45668 -0.00032
73 Torsion 5 6 7 19 102.68348 0.00134
74 Torsion 5 6 8 9 -177.22037 0.00064
75 Torsion 5 6 8 11 -5.43316 0.00071
76 Torsion 6 5 4 12 -4.11655 0.00050
77 Torsion 6 8 9 10 -54.97009 0.00025
78 Torsion 6 8 11 12 0.13828 -0.00032
79 Torsion 6 8 11 14 178.24197 -0.00021
80 Torsion 7 6 5 17 57.81566 -0.00083
81 Torsion 7 6 8 9 -53.04678 0.00084
82 Torsion 7 6 8 11 118.74043 0.00090
83 Torsion 8 6 5 17 -177.69368 -0.00063
84 Torsion 8 6 7 19 -22.27081 0.00014
85 Torsion 8 9 10 20 -168.22349 0.00049
86 Torsion 8 9 10 21 71.83899 -0.00023
87 Torsion 8 9 10 22 -49.82728 0.00050
88 Torsion 8 11 12 13 -177.47361 0.00015
89 Torsion 8 11 14 15 143.14675 0.00054
90 Torsion 8 11 14 16 -39.31609 0.00035
91 Torsion 9 8 6 18 53.91033 -0.00030
92 Torsion 9 8 11 12 171.86821 -0.00014
93 Torsion 9 8 11 14 -10.02809 -0.00003
94 Torsion 10 9 8 11 133.00531 0.00012
95 Torsion 11 8 6 18 -134.30246 -0.00023
96 Torsion 12 4 5 17 -179.19983 0.00021
97 Torsion 12 11 14 15 -38.59540 0.00062
98 Torsion 12 11 14 16 138.94176 0.00042
99 Torsion 13 12 11 14 4.35705 0.00005
100 Torsion 17 5 6 18 -49.73804 -0.00006
101 Torsion 18 6 7 19 -138.92074 0.00116
Restricting large step in mode 1 eval= 3.9D-03 step=-3.5D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 : 5.51702E-07
Largest S eigenvalue : 9.08441E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.52D-07 9.13D-07 1.49D-06 4.89D-06 6.37D-06 9.08D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 700.7
Time prior to 1st pass: 700.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8897206813 -1.86D+03 4.81D-04 2.08D-02 710.4
d= 0,ls=0.0,diis 2 -831.8930978464 -3.38D-03 7.60D-05 4.00D-04 720.0
d= 0,ls=0.0,diis 3 -831.8930560329 4.18D-05 5.43D-05 9.80D-04 729.7
d= 0,ls=0.0,diis 4 -831.8931455390 -8.95D-05 1.92D-05 1.38D-04 739.3
d= 0,ls=0.0,diis 5 -831.8931570615 -1.15D-05 8.11D-06 3.95D-05 749.0
d= 0,ls=0.0,diis 6 -831.8931604530 -3.39D-06 3.58D-06 3.80D-06 758.6
d= 0,ls=0.0,diis 7 -831.8931608043 -3.51D-07 1.28D-06 5.72D-07 768.3
Total DFT energy = -831.893160804322
One electron energy = -3186.201155853654
Coulomb energy = 1436.613743578940
Exchange-Corr. energy = -106.096757260543
Nuclear repulsion energy = 1023.791008730935
Numeric. integr. density = 112.000014559727
Total iterative time = 67.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004069D+01
MO Center= 4.6D-01, -7.4D-01, 1.6D+00, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.562449 5 C s 118 0.450485 5 C s
Vector 16 Occ=2.000000D+00 E=-1.110290D+00
MO Center= -4.4D-01, 1.1D+00, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.390179 14 N s 422 0.272155 16 O s
393 0.264748 15 O s 368 0.163442 14 N s
426 0.157084 16 O s 397 0.150842 15 O s
Vector 17 Occ=2.000000D+00 E=-1.104305D+00
MO Center= 2.0D+00, 1.3D+00, 2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390283 2 N s 6 0.270981 1 O s
64 0.265155 3 O s 10 0.159056 1 O s
68 0.154300 3 O s
Vector 18 Occ=2.000000D+00 E=-9.442047D-01
MO Center= -1.3D+00, -1.2D+00, -1.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.464280 9 O s 242 0.297033 9 O s
234 -0.155802 9 O s
Vector 19 Occ=2.000000D+00 E=-9.341185D-01
MO Center= -5.9D-01, 7.5D-01, -2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.338510 16 O s 393 0.332581 15 O s
426 -0.235662 16 O s 397 0.230899 15 O s
238 0.184733 9 O s 366 0.173082 14 N py
Vector 20 Occ=2.000000D+00 E=-9.292064D-01
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.359624 3 O s 6 0.354647 1 O s
68 -0.266161 3 O s 10 0.263618 1 O s
37 -0.158663 2 N py
Vector 21 Occ=2.000000D+00 E=-8.550888D-01
MO Center= -1.7D+00, -1.6D+00, 1.3D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503620 7 O s 184 0.360612 7 O s
176 -0.171401 7 O s 151 0.161895 6 C s
Vector 22 Occ=2.000000D+00 E=-7.483607D-01
MO Center= 2.1D-01, 2.7D-01, 1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.258377 11 C s 93 0.238297 4 C s
325 0.209239 12 C s
Vector 23 Occ=2.000000D+00 E=-6.933969D-01
MO Center= 4.1D-01, 4.8D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253194 4 C s 296 -0.235478 11 C s
Vector 24 Occ=2.000000D+00 E=-6.421568D-01
MO Center= -2.6D-01, -6.0D-01, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278741 6 C s 209 0.198494 8 C s
122 0.162710 5 C s
Vector 25 Occ=2.000000D+00 E=-6.054070D-01
MO Center= -7.2D-01, -1.6D+00, -7.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.348474 10 C s
Vector 26 Occ=2.000000D+00 E=-5.746915D-01
MO Center= 2.8D-01, 6.0D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.290713 12 C s 364 -0.226044 14 N s
422 0.151048 16 O s
Vector 27 Occ=2.000000D+00 E=-5.381891D-01
MO Center= 7.3D-02, -6.4D-01, 3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.231246 5 C s 209 -0.210539 8 C s
35 -0.199858 2 N s 267 -0.183887 10 C s
238 0.162397 9 O s
Vector 28 Occ=2.000000D+00 E=-4.973425D-01
MO Center= -2.5D-01, -4.6D-01, 5.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.243173 6 C s 325 0.168078 12 C s
Vector 29 Occ=2.000000D+00 E=-4.607534D-01
MO Center= 2.2D-01, 6.0D-01, -6.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.203309 16 O s 364 0.195126 14 N s
422 -0.191330 16 O s 397 -0.168879 15 O s
10 0.161220 1 O s 393 -0.160850 15 O s
35 -0.155167 2 N s 6 0.150172 1 O s
Vector 30 Occ=2.000000D+00 E=-4.446596D-01
MO Center= 8.1D-01, 9.1D-01, 4.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.178763 1 O s 68 0.168171 3 O s
6 0.164353 1 O s 64 0.153424 3 O s
Vector 31 Occ=2.000000D+00 E=-4.190071D-01
MO Center= -3.3D-01, 5.0D-01, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.267281 14 N px 361 0.176182 14 N px
369 0.168939 14 N px
Vector 32 Occ=2.000000D+00 E=-4.099136D-01
MO Center= 1.8D+00, 1.3D+00, 2.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.261210 2 N px 32 0.171194 2 N px
40 0.167534 2 N px 38 -0.153001 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.055538D-01
MO Center= -4.3D-01, -6.8D-01, -7.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.137009 9 O py 241 0.131395 9 O pz
Vector 34 Occ=2.000000D+00 E=-4.021025D-01
MO Center= -7.5D-02, 1.1D+00, -1.6D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.214112 15 O s 426 -0.204411 16 O s
366 -0.189772 14 N py 395 0.187975 15 O py
393 0.178397 15 O s 425 0.172159 16 O pz
422 -0.166283 16 O s
Vector 35 Occ=2.000000D+00 E=-3.934244D-01
MO Center= 1.5D+00, 1.3D+00, 1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.222094 1 O s 68 -0.211776 3 O s
9 0.180476 1 O pz 6 0.178334 1 O s
66 -0.170905 3 O py 64 -0.169087 3 O s
37 0.166898 2 N py 38 -0.154165 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.875262D-01
MO Center= -2.5D-01, -3.8D-01, 1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.152184 4 C s
Vector 37 Occ=2.000000D+00 E=-3.624814D-01
MO Center= -3.9D-01, -5.7D-01, -6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.145262 4 C s
Vector 38 Occ=2.000000D+00 E=-3.553575D-01
MO Center= -1.3D+00, -1.9D+00, -1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.164083 10 C px 239 0.157104 9 O px
Vector 39 Occ=2.000000D+00 E=-3.506554D-01
MO Center= -5.9D-01, -1.0D+00, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.152771 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.194859D-01
MO Center= -5.0D-01, -1.1D+00, -3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.168426 10 C pz
Vector 41 Occ=2.000000D+00 E=-3.054389D-01
MO Center= -7.4D-01, -1.7D+00, 3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184016 6 C py 457 -0.167363 18 H s
181 0.163650 7 O px
Vector 42 Occ=2.000000D+00 E=-2.964679D-01
MO Center= -9.1D-02, -2.8D-01, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.151904 12 C py
Vector 43 Occ=2.000000D+00 E=-2.677445D-01
MO Center= 2.3D-01, -3.4D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.183188 5 C pz 447 0.165030 17 H s
Vector 44 Occ=2.000000D+00 E=-2.515807D-01
MO Center= -1.1D+00, -1.5D+00, -6.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.191490 9 O px 243 0.162867 9 O px
Vector 45 Occ=2.000000D+00 E=-2.249363D-01
MO Center= -1.3D+00, -1.3D+00, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.198535 7 O py 155 0.184261 6 C s
183 0.175852 7 O pz 186 -0.167177 7 O py
239 -0.160647 9 O px 184 0.157734 7 O s
187 0.156091 7 O pz
Vector 46 Occ=2.000000D+00 E=-2.194044D-01
MO Center= -1.2D-01, -4.9D-03, -2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.155024 11 C px
Vector 47 Occ=2.000000D+00 E=-2.059430D-01
MO Center= -3.8D-01, 4.1D-01, -1.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.173571 15 O px 425 0.170460 16 O pz
398 0.155271 15 O px
Vector 48 Occ=2.000000D+00 E=-1.984453D-01
MO Center= 2.2D-02, 1.0D+00, -1.4D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.266142 16 O px 427 0.242557 16 O px
394 -0.234339 15 O px 398 -0.215388 15 O px
372 -0.202132 14 N s 307 -0.197564 11 C pz
419 0.183029 16 O px 390 -0.160714 15 O px
Vector 49 Occ=2.000000D+00 E=-1.960582D-01
MO Center= 2.1D+00, 1.5D+00, 2.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.258151 3 O px 7 0.243325 1 O px
69 -0.235141 3 O px 11 0.221871 1 O px
61 -0.177363 3 O px 3 0.167062 1 O px
Vector 50 Occ=2.000000D+00 E=-1.927842D-01
MO Center= 1.2D+00, 1.3D+00, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.204917 3 O pz 71 0.195339 3 O pz
Vector 51 Occ=2.000000D+00 E=-1.828018D-01
MO Center= -3.0D-01, 9.8D-01, -1.2D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.313696 15 O pz 400 0.293628 15 O pz
392 0.217972 15 O pz 424 0.150161 16 O py
Vector 52 Occ=2.000000D+00 E=-1.733920D-01
MO Center= 1.5D+00, 1.0D+00, 1.5D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.258979 1 O py 67 -0.242561 3 O pz
12 0.236514 1 O py 71 -0.221852 3 O pz
4 0.180675 1 O py 63 -0.168494 3 O pz
7 0.160228 1 O px 11 0.153983 1 O px
Vector 53 Occ=2.000000D+00 E=-1.671795D-01
MO Center= -4.1D-01, -3.8D-01, -9.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.224622 9 O pz 245 0.216076 9 O pz
424 -0.185249 16 O py 428 -0.166987 16 O py
237 0.155968 9 O pz
Vector 54 Occ=2.000000D+00 E=-1.512561D-01
MO Center= -1.4D+00, -1.5D+00, 1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.254651 7 O pz 182 0.250510 7 O py
187 0.249999 7 O pz 186 0.233431 7 O py
179 0.176953 7 O pz 178 0.174314 7 O py
Vector 55 Occ=2.000000D+00 E=-1.316918D-01
MO Center= -1.8D-01, -1.9D-01, 8.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.165375 11 C px
Vector 56 Occ=2.000000D+00 E=-4.039536D-02
MO Center= -9.4D-02, -4.1D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.185890 5 C px 326 -0.182113 12 C px
330 -0.179802 12 C px 210 0.162905 8 C px
123 0.158540 5 C px 214 0.155751 8 C px
300 0.151806 11 C s 372 -0.151828 14 N s
Vector 57 Occ=0.000000D+00 E= 3.259888D-02
MO Center= 1.0D+00, 7.4D-01, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.245454 2 N px 275 -0.234882 10 C s
161 -0.226354 6 C py 36 0.211717 2 N px
459 -0.195241 18 H s 369 -0.173907 14 N px
69 -0.167040 3 O px 11 -0.160092 1 O px
65 -0.153196 3 O px 334 -0.151488 12 C px
Vector 58 Occ=0.000000D+00 E= 3.587010D-02
MO Center= 1.9D-01, 1.1D+00, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.348857 14 N px 365 0.297115 14 N px
427 -0.233112 16 O px 398 -0.225937 15 O px
423 -0.206602 16 O px 352 -0.204899 13 H s
394 -0.200398 15 O px 361 0.198214 14 N px
335 0.187128 12 C py 373 0.180563 14 N px
Vector 59 Occ=0.000000D+00 E= 8.121647D-02
MO Center= -1.5D+00, -4.1D+00, -2.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.942448 10 C s 479 -2.200015 20 H s
489 -1.734902 21 H s 499 -1.339094 22 H s
161 -1.210043 6 C py 219 1.194307 8 C py
220 1.100500 8 C pz 372 -0.960713 14 N s
218 0.872009 8 C px 246 -0.822209 9 O s
Vector 60 Occ=0.000000D+00 E= 1.049985D-01
MO Center= -2.6D-01, -2.8D+00, 7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.932653 18 H s 479 -3.317215 20 H s
161 3.009471 6 C py 449 2.759548 17 H s
133 -2.008403 5 C pz 219 -1.552551 8 C py
130 -1.409672 5 C s 103 1.327552 4 C py
43 -1.306876 2 N s 278 -1.294521 10 C pz
Vector 61 Occ=0.000000D+00 E= 1.076501D-01
MO Center= -2.5D+00, -1.0D+00, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.958910 10 C s 469 2.201179 19 H s
219 2.021655 8 C py 459 -2.013583 18 H s
499 -1.568235 22 H s 161 -1.530070 6 C py
160 1.351466 6 C px 449 1.241742 17 H s
479 1.228462 20 H s 217 -1.069118 8 C s
Vector 62 Occ=0.000000D+00 E= 1.171635D-01
MO Center= 3.5D-01, -5.3D-01, -1.0D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.540024 13 H s 335 -3.784498 12 C py
489 -2.795966 21 H s 499 2.514199 22 H s
307 -2.310518 11 C pz 43 -1.931290 2 N s
372 -1.847862 14 N s 306 1.793311 11 C py
220 1.486683 8 C pz 336 1.446889 12 C pz
Vector 63 Occ=0.000000D+00 E= 1.263762D-01
MO Center= -4.1D-01, -2.0D+00, 1.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.399550 17 H s 479 3.644698 20 H s
133 -3.564032 5 C pz 499 -3.252023 22 H s
276 1.739842 10 C px 130 -1.364558 5 C s
162 1.358937 6 C pz 104 1.289748 4 C pz
469 -1.270029 19 H s 278 1.144694 10 C pz
Vector 64 Occ=0.000000D+00 E= 1.287101D-01
MO Center= 3.7D-01, -3.9D-01, -7.8D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 5.773946 13 H s 335 -4.515816 12 C py
449 -4.078500 17 H s 489 3.610786 21 H s
133 2.951864 5 C pz 219 -2.720350 8 C py
275 -2.626919 10 C s 132 -2.217373 5 C py
499 -1.992209 22 H s 372 1.961906 14 N s
Vector 65 Occ=0.000000D+00 E= 1.383275D-01
MO Center= 5.0D-02, -2.5D-01, -2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.930651 6 C py 219 -1.752122 8 C py
459 1.625001 18 H s 335 -1.370577 12 C py
220 -1.307255 8 C pz 352 1.222983 13 H s
499 -1.134889 22 H s 102 1.076990 4 C px
306 1.009911 11 C py 43 -0.937974 2 N s
Vector 66 Occ=0.000000D+00 E= 1.404551D-01
MO Center= -4.6D-01, -2.2D+00, -3.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.402802 18 H s 161 4.314640 6 C py
449 -3.829617 17 H s 275 3.484866 10 C s
307 -3.008262 11 C pz 133 2.727217 5 C pz
372 -2.147126 14 N s 104 -2.091799 4 C pz
336 2.065609 12 C pz 499 -1.782358 22 H s
Vector 67 Occ=0.000000D+00 E= 1.594281D-01
MO Center= 8.1D-01, 1.3D-01, 7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.200712 2 N s 104 -4.833219 4 C pz
102 -4.008510 4 C px 103 -3.363183 4 C py
161 -2.391795 6 C py 307 -2.324509 11 C pz
449 2.321376 17 H s 352 1.875011 13 H s
97 -1.747292 4 C s 336 1.544565 12 C pz
Vector 68 Occ=0.000000D+00 E= 1.628506D-01
MO Center= -8.9D-01, -2.4D+00, -3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.511157 18 H s 489 -5.680379 21 H s
449 -4.237397 17 H s 133 3.199647 5 C pz
372 2.907302 14 N s 307 2.882990 11 C pz
220 -2.714755 8 C pz 479 2.681952 20 H s
161 2.563192 6 C py 499 -2.121295 22 H s
Vector 69 Occ=0.000000D+00 E= 1.713856D-01
MO Center= -6.4D-01, -2.2D-01, -6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.160291 14 N s 307 3.534959 11 C pz
275 3.161238 10 C s 306 -2.448018 11 C py
220 2.135088 8 C pz 72 -2.095719 3 O s
161 -2.071612 6 C py 449 -2.073667 17 H s
277 1.799109 10 C py 133 1.758148 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.796621D-01
MO Center= -5.3D-01, -2.0D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 3.850422 11 C pz 43 3.162813 2 N s
499 2.940873 22 H s 352 2.919725 13 H s
372 2.745832 14 N s 304 -2.300227 11 C s
275 -2.273243 10 C s 159 -2.238270 6 C s
130 -2.088159 5 C s 102 -1.905075 4 C px
Vector 71 Occ=0.000000D+00 E= 1.865321D-01
MO Center= 3.3D-01, -3.9D-01, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.519722 2 N s 161 -4.463225 6 C py
459 -3.864337 18 H s 160 3.698401 6 C px
306 -3.075155 11 C py 219 2.778379 8 C py
218 -2.623679 8 C px 307 2.476602 11 C pz
103 -2.357981 4 C py 372 2.319768 14 N s
Vector 72 Occ=0.000000D+00 E= 1.930439D-01
MO Center= -5.8D-01, -3.7D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.593045 10 C s 219 6.233881 8 C py
161 -3.810214 6 C py 220 3.800917 8 C pz
372 3.417777 14 N s 218 3.081094 8 C px
43 2.888039 2 N s 459 -2.636391 18 H s
277 2.555278 10 C py 334 2.275039 12 C px
Vector 73 Occ=0.000000D+00 E= 1.979784D-01
MO Center= 1.7D-01, -4.0D-01, 6.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.620581 10 C s 43 6.362859 2 N s
372 5.223345 14 N s 14 -3.472770 1 O s
459 2.888796 18 H s 161 2.865593 6 C py
218 -2.842806 8 C px 220 -2.762958 8 C pz
104 -2.215926 4 C pz 219 -2.213749 8 C py
Vector 74 Occ=0.000000D+00 E= 1.989825D-01
MO Center= -9.9D-01, -2.6D+00, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.758599 10 C s 489 -4.707217 21 H s
43 4.185940 2 N s 161 -3.970281 6 C py
459 -2.757137 18 H s 246 -2.605487 9 O s
372 -2.594826 14 N s 479 -2.546327 20 H s
102 -2.400651 4 C px 130 2.177907 5 C s
Vector 75 Occ=0.000000D+00 E= 2.038322D-01
MO Center= -7.4D-01, -6.4D-01, -1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.155446 10 C s 219 5.585083 8 C py
278 4.585079 10 C pz 220 3.263086 8 C pz
401 -3.201937 15 O s 479 3.194387 20 H s
489 -2.897064 21 H s 246 2.524560 9 O s
160 2.502910 6 C px 43 -2.435687 2 N s
Vector 76 Occ=0.000000D+00 E= 2.140402D-01
MO Center= -3.1D-01, -1.2D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.240378 10 C s 479 -4.726795 20 H s
43 -3.947575 2 N s 278 -3.355252 10 C pz
459 2.992972 18 H s 161 2.820132 6 C py
219 -2.706310 8 C py 306 2.434842 11 C py
72 2.259126 3 O s 218 2.188088 8 C px
Vector 77 Occ=0.000000D+00 E= 2.184170D-01
MO Center= -3.6D-01, -1.6D+00, 6.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.512472 10 C s 276 5.338704 10 C px
219 5.305272 8 C py 459 -5.309803 18 H s
449 4.563850 17 H s 479 4.557359 20 H s
499 -4.528320 22 H s 160 3.790457 6 C px
217 -3.106749 8 C s 401 2.934172 15 O s
Vector 78 Occ=0.000000D+00 E= 2.235425D-01
MO Center= 2.8D-01, -1.5D+00, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.248760 10 C s 459 5.518562 18 H s
133 -4.451756 5 C pz 489 -4.387677 21 H s
449 4.172731 17 H s 161 3.610982 6 C py
220 -2.602372 8 C pz 130 -2.505246 5 C s
372 -2.419926 14 N s 131 -2.211647 5 C px
Vector 79 Occ=0.000000D+00 E= 2.275094D-01
MO Center= -3.8D-01, -1.5D-01, -8.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.369100 15 O s 275 5.184849 10 C s
374 -3.935027 14 N py 459 3.922541 18 H s
161 3.799344 6 C py 372 -3.616256 14 N s
430 -3.066788 16 O s 219 3.009441 8 C py
160 2.551997 6 C px 335 2.552229 12 C py
Vector 80 Occ=0.000000D+00 E= 2.318826D-01
MO Center= 3.5D-01, 3.4D-01, 7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.659873 10 C s 336 4.830183 12 C pz
307 -4.655359 11 C pz 218 4.064446 8 C px
219 4.066714 8 C py 104 -3.941788 4 C pz
305 -3.740629 11 C px 372 -3.650701 14 N s
459 -3.618671 18 H s 72 -3.141153 3 O s
Vector 81 Occ=0.000000D+00 E= 2.343592D-01
MO Center= 6.0D-01, 6.0D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.746521 12 C py 352 -7.117035 13 H s
133 -5.058798 5 C pz 449 4.508460 17 H s
132 4.031189 5 C py 430 3.044038 16 O s
334 3.028775 12 C px 162 2.606907 6 C pz
131 -2.565328 5 C px 305 -2.283063 11 C px
Vector 82 Occ=0.000000D+00 E= 2.378897D-01
MO Center= 4.0D-01, -1.3D-01, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.152343 2 N s 14 -5.769768 1 O s
104 -5.363769 4 C pz 218 5.148978 8 C px
307 -4.985980 11 C pz 372 -4.859851 14 N s
102 -4.744671 4 C px 352 -4.717902 13 H s
335 4.405162 12 C py 459 4.382936 18 H s
Vector 83 Occ=0.000000D+00 E= 2.419452D-01
MO Center= -5.2D-01, -8.1D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.906849 14 N s 307 7.902926 11 C pz
161 6.069493 6 C py 219 -4.852306 8 C py
459 4.362154 18 H s 401 -4.287845 15 O s
220 -4.160852 8 C pz 336 -3.699139 12 C pz
14 3.501855 1 O s 306 -3.266802 11 C py
Vector 84 Occ=0.000000D+00 E= 2.462495D-01
MO Center= -2.7D-01, -8.9D-01, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.085432 10 C s 372 6.633111 14 N s
162 6.585706 6 C pz 335 6.098031 12 C py
352 -5.086379 13 H s 133 -5.003789 5 C pz
307 4.846636 11 C pz 219 4.779220 8 C py
479 4.787515 20 H s 306 -4.669955 11 C py
Vector 85 Occ=0.000000D+00 E= 2.534908D-01
MO Center= -4.0D-01, -3.1D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.261013 17 H s 133 -4.532286 5 C pz
220 3.440580 8 C pz 102 3.403010 4 C px
307 -3.171147 11 C pz 131 -2.951170 5 C px
374 -2.951844 14 N py 188 -2.862682 7 O s
333 -2.703249 12 C s 401 2.584797 15 O s
Vector 86 Occ=0.000000D+00 E= 2.589570D-01
MO Center= -2.2D-01, -1.1D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -8.320118 11 C px 218 8.030848 8 C px
334 5.361272 12 C px 430 -4.649823 16 O s
102 -4.593665 4 C px 160 -4.242279 6 C px
306 4.259776 11 C py 374 -4.248276 14 N py
131 4.046079 5 C px 401 3.480292 15 O s
Vector 87 Occ=0.000000D+00 E= 2.610360D-01
MO Center= 7.1D-02, -9.8D-01, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.745220 10 C s 449 -6.951305 17 H s
133 6.403998 5 C pz 459 6.071194 18 H s
161 5.784520 6 C py 14 -5.259987 1 O s
43 4.100295 2 N s 132 -3.908373 5 C py
46 3.351476 2 N pz 218 3.349058 8 C px
Vector 88 Occ=0.000000D+00 E= 2.681239D-01
MO Center= 3.2D-02, -8.0D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.469392 11 C pz 372 9.235497 14 N s
43 -8.459919 2 N s 430 -7.734572 16 O s
220 -6.479904 8 C pz 459 -6.084677 18 H s
104 5.972421 4 C pz 72 5.735245 3 O s
275 -5.633983 10 C s 336 -5.550215 12 C pz
Vector 89 Occ=0.000000D+00 E= 2.692418D-01
MO Center= -1.6D-02, 2.2D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.462467 14 N s 430 -5.403578 16 O s
335 5.360203 12 C py 103 -4.334757 4 C py
133 4.227371 5 C pz 43 4.015170 2 N s
489 -4.011353 21 H s 104 -3.979226 4 C pz
306 -2.965821 11 C py 449 -2.937062 17 H s
Vector 90 Occ=0.000000D+00 E= 2.733313D-01
MO Center= 5.9D-01, 3.3D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.137657 2 N s 102 -8.361675 4 C px
103 -7.219600 4 C py 104 -6.915150 4 C pz
14 -5.667226 1 O s 305 -4.930535 11 C px
334 4.306056 12 C px 336 3.321582 12 C pz
307 -2.918083 11 C pz 46 2.754304 2 N pz
Vector 91 Occ=0.000000D+00 E= 2.802016D-01
MO Center= -2.2D-01, -6.0D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.264607 12 C pz 220 6.196430 8 C pz
104 -5.957040 4 C pz 45 -5.438093 2 N py
14 -4.664960 1 O s 133 4.509495 5 C pz
72 4.448597 3 O s 132 -4.433251 5 C py
307 -4.134246 11 C pz 46 3.969895 2 N pz
Vector 92 Occ=0.000000D+00 E= 2.832977D-01
MO Center= 8.1D-01, 4.1D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.375555 2 N s 372 8.423468 14 N s
307 8.029556 11 C pz 72 -7.463776 3 O s
161 -6.677663 6 C py 335 5.730082 12 C py
336 -5.758318 12 C pz 459 -5.114054 18 H s
103 -4.937579 4 C py 352 -4.536526 13 H s
Vector 93 Occ=0.000000D+00 E= 2.910722D-01
MO Center= -5.9D-01, -1.5D+00, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.745149 18 H s 372 5.424227 14 N s
133 4.927343 5 C pz 275 -4.381698 10 C s
162 -3.851156 6 C pz 489 -3.838570 21 H s
45 -3.796921 2 N py 306 -3.532029 11 C py
72 3.438576 3 O s 277 -3.187500 10 C py
Vector 94 Occ=0.000000D+00 E= 2.970007D-01
MO Center= 2.9D-01, -7.6D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 8.638787 11 C py 219 -7.578884 8 C py
307 -5.556206 11 C pz 132 -5.200400 5 C py
161 5.119030 6 C py 14 -5.077092 1 O s
46 4.750040 2 N pz 104 -4.760141 4 C pz
336 4.384337 12 C pz 372 -3.969579 14 N s
Vector 95 Occ=0.000000D+00 E= 3.019084D-01
MO Center= -8.0D-01, -1.4D+00, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.271269 8 C py 306 -7.453777 11 C py
374 5.375234 14 N py 275 4.705679 10 C s
401 -4.457564 15 O s 162 4.072340 6 C pz
43 -3.996978 2 N s 72 3.896011 3 O s
130 -3.797009 5 C s 45 -3.735041 2 N py
Vector 96 Occ=0.000000D+00 E= 3.031706D-01
MO Center= 1.9D-01, 3.6D-01, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.561260 2 N s 372 10.925482 14 N s
307 7.069626 11 C pz 102 -5.691448 4 C px
220 -5.560909 8 C pz 104 -5.133454 4 C pz
304 -4.505681 11 C s 97 -4.285274 4 C s
159 -4.277356 6 C s 352 3.991684 13 H s
Vector 97 Occ=0.000000D+00 E= 3.091933D-01
MO Center= 8.8D-02, -6.6D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.935722 2 N s 220 -7.321631 8 C pz
102 -7.238405 4 C px 104 -6.750479 4 C pz
219 -6.353680 8 C py 372 6.110477 14 N s
14 -5.047028 1 O s 161 4.893654 6 C py
459 3.823372 18 H s 275 -3.702446 10 C s
Vector 98 Occ=0.000000D+00 E= 3.168808D-01
MO Center= 5.9D-01, 2.1D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.251754 11 C pz 372 13.233490 14 N s
43 -9.841807 2 N s 336 -7.091187 12 C pz
104 6.055113 4 C pz 102 5.452864 4 C px
430 -4.864559 16 O s 162 4.125886 6 C pz
14 3.772418 1 O s 375 -3.525907 14 N pz
Vector 99 Occ=0.000000D+00 E= 3.200443D-01
MO Center= 1.2D-01, 3.1D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.130384 11 C pz 372 14.569785 14 N s
336 -7.770693 12 C pz 306 -5.585822 11 C py
220 -5.344313 8 C pz 46 -5.178840 2 N pz
161 -4.975394 6 C py 14 4.611976 1 O s
430 -4.410002 16 O s 300 -4.035775 11 C s
Vector 100 Occ=0.000000D+00 E= 3.292662D-01
MO Center= -1.9D-01, 6.8D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.337395 2 N s 372 -10.153512 14 N s
104 -6.552560 4 C pz 102 -5.435721 4 C px
103 -5.348671 4 C py 220 -4.436780 8 C pz
305 -3.958828 11 C px 307 -3.789461 11 C pz
14 -3.305854 1 O s 97 -2.991562 4 C s
Vector 101 Occ=0.000000D+00 E= 3.361792D-01
MO Center= 3.3D-01, 1.3D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.028413 8 C pz 275 9.789388 10 C s
219 8.056064 8 C py 307 -7.725960 11 C pz
336 5.656147 12 C pz 218 3.999923 8 C px
246 3.433772 9 O s 217 -3.222978 8 C s
133 2.974333 5 C pz 102 2.816920 4 C px
Vector 102 Occ=0.000000D+00 E= 3.389790D-01
MO Center= -4.0D-01, -2.6D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.514774 10 C s 220 7.216428 8 C pz
219 6.430278 8 C py 218 5.082774 8 C px
307 -4.191550 11 C pz 334 3.592525 12 C px
45 -3.439027 2 N py 133 -3.416124 5 C pz
278 3.230860 10 C pz 335 3.194155 12 C py
Vector 103 Occ=0.000000D+00 E= 3.478744D-01
MO Center= 2.7D-01, -3.5D-02, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.296331 14 N s 43 5.413660 2 N s
220 4.987122 8 C pz 374 4.392228 14 N py
401 -4.302148 15 O s 132 -4.234650 5 C py
45 -3.550389 2 N py 336 3.409028 12 C pz
97 -3.071803 4 C s 131 -3.043315 5 C px
Vector 104 Occ=0.000000D+00 E= 3.549959D-01
MO Center= 9.3D-03, -3.6D-02, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.474174 2 N s 220 6.170000 8 C pz
219 5.892971 8 C py 372 4.829188 14 N s
104 -4.725929 4 C pz 217 -3.998778 8 C s
103 -3.523528 4 C py 14 -2.927039 1 O s
335 2.866684 12 C py 155 -2.832812 6 C s
Vector 105 Occ=0.000000D+00 E= 3.576622D-01
MO Center= 1.6D-02, -1.7D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.858068 2 N s 372 -8.060102 14 N s
161 -6.051164 6 C py 102 -5.190510 4 C px
220 4.976534 8 C pz 307 -4.978084 11 C pz
72 -4.615496 3 O s 219 3.801887 8 C py
162 -3.630614 6 C pz 401 3.532872 15 O s
Vector 106 Occ=0.000000D+00 E= 3.640575D-01
MO Center= -3.1D-01, -1.6D-01, 8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.527332 8 C pz 219 7.879674 8 C py
275 7.111361 10 C s 133 5.480599 5 C pz
305 4.896857 11 C px 336 4.800416 12 C pz
306 -4.544214 11 C py 161 -4.417722 6 C py
372 4.369028 14 N s 449 -2.957113 17 H s
Vector 107 Occ=0.000000D+00 E= 3.730638D-01
MO Center= -3.0D-02, -3.1D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.122539 11 C pz 372 10.180698 14 N s
275 -9.316331 10 C s 336 -6.339138 12 C pz
219 -6.030470 8 C py 161 5.126887 6 C py
220 -5.081861 8 C pz 132 -4.365278 5 C py
430 -3.947807 16 O s 162 3.868543 6 C pz
Vector 108 Occ=0.000000D+00 E= 3.788492D-01
MO Center= 2.4D-01, -5.4D-01, 7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.846597 10 C s 219 9.531005 8 C py
133 -5.052425 5 C pz 220 4.703982 8 C pz
372 -4.275909 14 N s 162 4.051784 6 C pz
307 -3.637062 11 C pz 305 3.508192 11 C px
278 3.279326 10 C pz 217 -3.115894 8 C s
Vector 109 Occ=0.000000D+00 E= 3.820180D-01
MO Center= 2.5D-01, 8.9D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.404035 10 C s 336 -8.438940 12 C pz
307 8.160546 11 C pz 104 5.261817 4 C pz
334 -4.496308 12 C px 14 3.435240 1 O s
102 3.449995 4 C px 133 3.172433 5 C pz
374 -2.889310 14 N py 375 -2.816138 14 N pz
Vector 110 Occ=0.000000D+00 E= 3.892590D-01
MO Center= 3.6D-01, 4.2D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.353427 12 C py 219 6.894907 8 C py
133 6.015740 5 C pz 352 -4.724247 13 H s
220 4.288953 8 C pz 449 -4.254962 17 H s
130 4.141992 5 C s 131 4.097662 5 C px
45 4.026977 2 N py 306 -4.044248 11 C py
Vector 111 Occ=0.000000D+00 E= 3.942612D-01
MO Center= -4.1D-01, -6.7D-01, 9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.567253 6 C py 459 8.439331 18 H s
160 -6.276056 6 C px 219 -5.326196 8 C py
213 5.060672 8 C s 132 -4.832671 5 C py
307 -4.848923 11 C pz 155 -4.815186 6 C s
218 4.798487 8 C px 306 4.809336 11 C py
Vector 112 Occ=0.000000D+00 E= 3.977845D-01
MO Center= 4.0D-01, 8.5D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.957777 4 C pz 372 -6.955384 14 N s
46 -5.832285 2 N pz 336 -5.790741 12 C pz
334 -5.657028 12 C px 305 5.323749 11 C px
102 4.453377 4 C px 220 4.322998 8 C pz
335 -3.931769 12 C py 373 -3.836408 14 N px
Vector 113 Occ=0.000000D+00 E= 4.000182D-01
MO Center= -2.7D-01, -2.8D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 6.256913 11 C px 161 5.752438 6 C py
218 -4.564939 8 C px 275 -4.516770 10 C s
336 -4.346647 12 C pz 459 3.565092 18 H s
373 -3.345084 14 N px 271 -3.250037 10 C s
372 -3.108441 14 N s 334 -2.844286 12 C px
Vector 114 Occ=0.000000D+00 E= 4.080068D-01
MO Center= 1.2D-01, 4.7D-02, 3.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.821572 10 C s 335 5.153076 12 C py
103 -3.882167 4 C py 219 3.877659 8 C py
307 3.697866 11 C pz 132 3.420349 5 C py
131 3.377811 5 C px 102 -3.099980 4 C px
271 3.039623 10 C s 104 -2.627543 4 C pz
Vector 115 Occ=0.000000D+00 E= 4.144389D-01
MO Center= 2.2D-02, -1.4D-01, -8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -6.661459 14 N py 220 6.213927 8 C pz
430 -4.902885 16 O s 335 4.457168 12 C py
372 4.417442 14 N s 133 -4.388480 5 C pz
131 -4.218975 5 C px 449 3.871301 17 H s
271 -3.761589 10 C s 275 -3.591415 10 C s
Vector 116 Occ=0.000000D+00 E= 4.166369D-01
MO Center= -5.1D-01, 2.3D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.292655 11 C pz 372 10.483320 14 N s
220 -7.789590 8 C pz 275 -7.399488 10 C s
45 6.605034 2 N py 161 -6.186847 6 C py
336 -5.798741 12 C pz 14 4.598956 1 O s
219 -4.553170 8 C py 46 -4.408676 2 N pz
Vector 117 Occ=0.000000D+00 E= 4.212476D-01
MO Center= -2.3D-02, -5.4D-01, 1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.071959 2 N py 275 7.572246 10 C s
14 6.956608 1 O s 161 6.645092 6 C py
72 -6.263772 3 O s 46 -6.141884 2 N pz
133 -5.892959 5 C pz 126 -4.626223 5 C s
336 -4.121838 12 C pz 103 -4.081978 4 C py
Vector 118 Occ=0.000000D+00 E= 4.260686D-01
MO Center= 3.6D-01, 1.5D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.945501 12 C pz 307 -7.212101 11 C pz
275 6.528402 10 C s 372 -6.495458 14 N s
104 -5.788308 4 C pz 132 -5.741035 5 C py
46 5.552051 2 N pz 133 5.577231 5 C pz
218 4.896564 8 C px 161 4.512073 6 C py
Vector 119 Occ=0.000000D+00 E= 4.385756D-01
MO Center= -1.4D-01, 3.2D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.313492 12 C pz 104 -5.409333 4 C pz
307 -5.247492 11 C pz 133 5.183945 5 C pz
219 5.060903 8 C py 162 -4.489091 6 C pz
220 4.462954 8 C pz 300 -4.449661 11 C s
373 3.974550 14 N px 103 -3.822847 4 C py
Vector 120 Occ=0.000000D+00 E= 4.395124D-01
MO Center= -5.0D-01, 3.6D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.159252 11 C pz 336 -7.928218 12 C pz
375 -6.992092 14 N pz 218 -6.075498 8 C px
305 5.947390 11 C px 104 5.290592 4 C pz
334 -4.567015 12 C px 213 -3.793464 8 C s
335 -3.146048 12 C py 103 3.110617 4 C py
Vector 121 Occ=0.000000D+00 E= 4.416329D-01
MO Center= -1.5D-01, -3.1D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.258518 10 C s 305 -7.721745 11 C px
220 -5.641392 8 C pz 334 5.513857 12 C px
161 -4.590560 6 C py 307 4.428661 11 C pz
162 4.255044 6 C pz 401 4.177853 15 O s
218 4.109591 8 C px 375 -3.957504 14 N pz
Vector 122 Occ=0.000000D+00 E= 4.448911D-01
MO Center= -6.8D-02, -6.4D-02, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.072325 8 C py 335 6.086167 12 C py
375 -5.859613 14 N pz 336 -5.549995 12 C pz
102 5.200403 4 C px 372 -4.913459 14 N s
161 -4.863431 6 C py 132 4.783536 5 C py
160 4.545641 6 C px 306 -4.505561 11 C py
Vector 123 Occ=0.000000D+00 E= 4.519077D-01
MO Center= -5.4D-01, -3.0D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.008272 8 C py 307 -7.203043 11 C pz
335 6.988783 12 C py 306 -6.767856 11 C py
374 6.429524 14 N py 275 5.940021 10 C s
430 5.371098 16 O s 220 4.732098 8 C pz
218 4.694640 8 C px 43 4.500456 2 N s
Vector 124 Occ=0.000000D+00 E= 4.556939D-01
MO Center= 1.1D+00, 8.5D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.924040 8 C py 104 6.933571 4 C pz
275 6.437512 10 C s 336 -6.147243 12 C pz
102 5.953397 4 C px 335 5.667018 12 C py
46 -5.235235 2 N pz 133 -5.016361 5 C pz
44 -4.877650 2 N px 372 -4.856323 14 N s
Vector 125 Occ=0.000000D+00 E= 4.581069D-01
MO Center= -1.7D-01, -4.0D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.334459 6 C py 132 -6.336944 5 C py
45 -5.852380 2 N py 103 5.707902 4 C py
133 5.621974 5 C pz 220 5.191979 8 C pz
459 4.515331 18 H s 275 4.120951 10 C s
334 4.020066 12 C px 449 -3.894977 17 H s
Vector 126 Occ=0.000000D+00 E= 4.612394D-01
MO Center= -1.1D+00, -5.4D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 8.551512 14 N py 430 6.921023 16 O s
306 -5.810152 11 C py 401 -5.717928 15 O s
246 -5.487085 9 O s 218 -5.433520 8 C px
43 5.078028 2 N s 375 4.090516 14 N pz
72 -4.047761 3 O s 335 4.037534 12 C py
Vector 127 Occ=0.000000D+00 E= 4.683161D-01
MO Center= -6.8D-01, -4.2D-01, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.402344 8 C py 374 7.086472 14 N py
162 6.648798 6 C pz 220 -6.357323 8 C pz
246 5.973092 9 O s 275 5.689138 10 C s
306 -5.202156 11 C py 160 5.172462 6 C px
132 5.010821 5 C py 188 5.025806 7 O s
Vector 128 Occ=0.000000D+00 E= 4.727099D-01
MO Center= -3.8D-01, -2.1D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.514394 2 N s 188 5.887949 7 O s
372 -5.652434 14 N s 374 -5.652993 14 N py
401 5.663466 15 O s 102 -5.435426 4 C px
307 4.365570 11 C pz 220 -4.274402 8 C pz
160 4.049840 6 C px 44 3.803339 2 N px
Vector 129 Occ=0.000000D+00 E= 4.763719D-01
MO Center= 3.7D-01, 1.2D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.622102 2 N pz 336 6.207347 12 C pz
162 5.602010 6 C pz 133 -5.122416 5 C pz
104 -4.852959 4 C pz 131 -4.798996 5 C px
72 4.591098 3 O s 372 4.591159 14 N s
14 -4.096921 1 O s 160 4.003433 6 C px
Vector 130 Occ=0.000000D+00 E= 4.830363D-01
MO Center= -6.9D-02, 2.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.877179 14 N s 430 -9.311176 16 O s
133 -4.532959 5 C pz 155 -4.355420 6 C s
46 4.034671 2 N pz 219 -4.044143 8 C py
43 3.645214 2 N s 449 3.625930 17 H s
14 -3.542566 1 O s 307 3.557081 11 C pz
Vector 131 Occ=0.000000D+00 E= 4.902665D-01
MO Center= -7.8D-01, 5.8D-02, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.694817 14 N s 219 -6.099216 8 C py
246 -5.401160 9 O s 213 5.133545 8 C s
161 4.432757 6 C py 218 -4.438002 8 C px
300 -4.138103 11 C s 220 -3.759064 8 C pz
335 -3.377889 12 C py 248 -3.089007 9 O py
Vector 132 Occ=0.000000D+00 E= 4.941441D-01
MO Center= -2.3D-01, 6.7D-02, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 18.614956 14 N s 43 10.919168 2 N s
307 10.449289 11 C pz 430 -8.742946 16 O s
72 -8.529554 3 O s 401 -7.892597 15 O s
133 7.656306 5 C pz 375 -6.729232 14 N pz
449 -6.327976 17 H s 45 5.632405 2 N py
Vector 133 Occ=0.000000D+00 E= 5.001453D-01
MO Center= -5.1D-01, -1.2D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -9.516172 12 C pz 104 8.964352 4 C pz
372 -8.954155 14 N s 401 8.288432 15 O s
14 7.731420 1 O s 133 -7.270165 5 C pz
46 -6.946099 2 N pz 102 6.617331 4 C px
374 -6.300688 14 N py 246 -6.128318 9 O s
center of mass
--------------
x = 0.02481300 y = 0.05683836 z = 0.03703182
moments of inertia (a.u.)
------------------
4549.556064665624 -1010.526761966049 -1182.485283017387
-1010.526761966049 4113.318294184366 -227.673696433183
-1182.485283017387 -227.673696433183 3028.010572222775
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.335964 0.787771 0.787771 -1.911506
1 0 1 0 -1.160041 2.037991 2.037991 -5.236023
1 0 0 1 -0.853946 -1.795156 -1.795156 2.736366
2 2 0 0 -77.254735 -375.204474 -375.204474 673.154213
2 1 1 0 -7.967476 -271.666185 -271.666185 535.364895
2 1 0 1 -7.862312 -304.940285 -304.940285 602.018257
2 0 2 0 -77.517528 -510.457842 -510.457842 943.398155
2 0 1 1 3.841418 -64.557467 -64.557467 132.956352
2 0 0 2 -93.387500 -769.375214 -769.375214 1445.362927
Line search:
step= 1.00 grad=-1.2D-03 hess= 2.8D-04 energy= -831.893161 mode=downhill
new step= 2.18 predicted energy= -831.893544
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.10472695 0.65814313 3.23389343
2 N 7.0000 1.80034010 1.20256070 2.16743769
3 O 8.0000 2.22846878 2.31797056 1.85106741
4 C 6.0000 0.89935885 0.48399019 1.25034279
5 C 6.0000 0.46422076 -0.77278544 1.60737598
6 C 6.0000 -0.51564616 -1.51221985 0.79898549
7 O 8.0000 -1.85999134 -1.65884981 1.58602302
8 C 6.0000 -0.73925089 -0.87761090 -0.52362184
9 O 8.0000 -1.64563687 -1.46984046 -1.38260647
10 C 6.0000 -1.32703815 -2.79482038 -1.77653587
11 C 6.0000 -0.21646021 0.36314224 -0.82268842
12 C 6.0000 0.57044059 1.12541673 0.04963961
13 H 1.0000 0.93901322 2.09719014 -0.21554719
14 N 7.0000 -0.41256034 0.94359815 -2.15624962
15 O 8.0000 -0.64493824 2.15068029 -2.24025283
16 O 8.0000 -0.31233578 0.20475663 -3.13803102
17 H 1.0000 0.76338276 -1.18142991 2.55868523
18 H 1.0000 -0.30146398 -2.58542493 0.72910194
19 H 1.0000 -2.43418786 -0.94863842 1.27127982
20 H 1.0000 -2.03731944 -3.06020971 -2.55678077
21 H 1.0000 -1.43753834 -3.49527015 -0.94418582
22 H 1.0000 -0.31249323 -2.84837016 -2.17881203
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1023.3000641123
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.5134337740 -6.2086624002 2.8795501544
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.71836E-07
Largest S eigenvalue : 6.31588E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.72D-07 9.38D-07 1.55D-06 5.00D-06 6.32D-06
!! nbf/nmo/basis-name mismatch
nbf= 505 nbf_file= 505
nmo= 500 nmo_file= 499
basis="ao basis" basis_file="ao basis"
Either an incorrect movecs file was
specified, or linear dependence has changed,
or the basis name was changed.
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Load of old vectors failed. Forcing atomic density guess
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -824.46520260
Renormalizing density from 111.00 to 112
Non-variational initial energy
------------------------------
Total energy = -837.174132
1-e energy = -3190.669821
2-e energy = 1330.195625
HOMO = 0.028035
LUMO = 0.118137
Time after variat. SCF: 777.0
Time prior to 1st pass: 777.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247462
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.1736374039 -1.85D+03 8.88D-03 8.61D+00 786.6
d= 0,ls=0.0,diis 2 -827.3312033238 3.84D+00 9.15D-03 3.62D+01 796.2
d= 0,ls=0.0,diis 3 -831.2992780696 -3.97D+00 5.41D-03 5.05D+00 805.9
d= 0,ls=0.0,diis 4 -831.8536486041 -5.54D-01 2.26D-03 4.07D-01 815.5
d= 0,ls=0.0,diis 5 -831.8572555811 -3.61D-03 1.32D-03 3.22D-01 825.1
d= 0,ls=0.0,diis 6 -831.8874043786 -3.01D-02 5.80D-04 6.38D-02 834.7
Resetting Diis
d= 0,ls=0.0,diis 7 -831.8927468988 -5.34D-03 2.91D-04 7.22D-03 844.4
d= 0,ls=0.0,diis 8 -831.8935201723 -7.73D-04 2.30D-04 7.73D-04 854.0
d= 0,ls=0.0,diis 9 -831.8931740996 3.46D-04 9.17D-05 4.04D-03 863.6
d= 0,ls=0.0,diis 10 -831.8935943905 -4.20D-04 1.82D-05 1.22D-04 873.3
d= 0,ls=0.0,diis 11 -831.8936062129 -1.18D-05 5.06D-06 7.82D-06 882.9
d= 0,ls=0.0,diis 12 -831.8936068171 -6.04D-07 3.32D-06 1.55D-06 892.6
Total DFT energy = -831.893606817076
One electron energy = -3185.208343730856
Coulomb energy = 1436.098129771384
Exchange-Corr. energy = -106.083456969920
Nuclear repulsion energy = 1023.300064112316
Numeric. integr. density = 112.000018319548
Total iterative time = 115.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004257D+01
MO Center= 4.6D-01, -7.7D-01, 1.6D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565109 5 C s 118 0.452614 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108672D+00
MO Center= -4.4D-01, 1.1D+00, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.390465 14 N s 393 0.269494 15 O s
422 0.267101 16 O s 368 0.164924 14 N s
397 0.154281 15 O s 426 0.154592 16 O s
Vector 17 Occ=2.000000D+00 E=-1.101027D+00
MO Center= 2.0D+00, 1.3D+00, 2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390844 2 N s 6 0.268362 1 O s
64 0.267795 3 O s 10 0.156904 1 O s
68 0.156447 3 O s
Vector 18 Occ=2.000000D+00 E=-9.450611D-01
MO Center= -1.4D+00, -1.3D+00, -1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.477312 9 O s 242 0.304086 9 O s
234 -0.160107 9 O s
Vector 19 Occ=2.000000D+00 E=-9.328420D-01
MO Center= -5.4D-01, 8.4D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.350716 16 O s 393 0.339573 15 O s
426 -0.242938 16 O s 397 0.235946 15 O s
366 0.176985 14 N py
Vector 20 Occ=2.000000D+00 E=-9.257130D-01
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357360 1 O s 64 -0.358900 3 O s
68 -0.265978 3 O s 10 0.264508 1 O s
37 -0.159060 2 N py
Vector 21 Occ=2.000000D+00 E=-8.511911D-01
MO Center= -1.7D+00, -1.5D+00, 1.4D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.504356 7 O s 184 0.360725 7 O s
176 -0.171545 7 O s 151 0.161579 6 C s
Vector 22 Occ=2.000000D+00 E=-7.501815D-01
MO Center= 1.9D-01, 2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.260246 11 C s 93 0.237116 4 C s
325 0.210267 12 C s
Vector 23 Occ=2.000000D+00 E=-6.956100D-01
MO Center= 4.2D-01, 4.8D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.254611 4 C s 296 -0.234197 11 C s
372 0.156508 14 N s
Vector 24 Occ=2.000000D+00 E=-6.432739D-01
MO Center= -2.6D-01, -6.1D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.276235 6 C s 209 0.200764 8 C s
122 0.165299 5 C s
Vector 25 Occ=2.000000D+00 E=-6.058452D-01
MO Center= -7.0D-01, -1.6D+00, -7.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.348173 10 C s
Vector 26 Occ=2.000000D+00 E=-5.762197D-01
MO Center= 2.7D-01, 5.7D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.291527 12 C s 364 -0.226139 14 N s
422 0.150759 16 O s
Vector 27 Occ=2.000000D+00 E=-5.393101D-01
MO Center= 5.2D-02, -6.6D-01, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.226999 5 C s 209 -0.209930 8 C s
35 -0.198225 2 N s 267 -0.187063 10 C s
238 0.164281 9 O s
Vector 28 Occ=2.000000D+00 E=-4.988117D-01
MO Center= -2.5D-01, -4.6D-01, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246796 6 C s 325 0.167525 12 C s
Vector 29 Occ=2.000000D+00 E=-4.610797D-01
MO Center= 1.9D-01, 6.0D-01, -6.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.204222 16 O s 364 0.197637 14 N s
422 -0.192336 16 O s 397 -0.172638 15 O s
393 -0.164221 15 O s 10 0.156971 1 O s
35 -0.152566 2 N s
Vector 30 Occ=2.000000D+00 E=-4.445699D-01
MO Center= 8.3D-01, 9.0D-01, 4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.180006 1 O s 68 0.173083 3 O s
6 0.164689 1 O s 64 0.156019 3 O s
35 -0.150123 2 N s
Vector 31 Occ=2.000000D+00 E=-4.188361D-01
MO Center= -3.3D-01, 4.5D-01, -1.3D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.260971 14 N px 361 0.172108 14 N px
369 0.165269 14 N px
Vector 32 Occ=2.000000D+00 E=-4.083054D-01
MO Center= 1.8D+00, 1.2D+00, 2.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252842 2 N px 32 0.165687 2 N px
40 0.164265 2 N px 38 -0.160303 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.059614D-01
MO Center= -3.6D-01, -6.1D-01, -7.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.137050 9 O py 130 0.130701 5 C s
241 0.128089 9 O pz
Vector 34 Occ=2.000000D+00 E=-4.023803D-01
MO Center= -1.1D-01, 1.1D+00, -1.7D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.216783 15 O s 426 -0.207313 16 O s
366 -0.191371 14 N py 395 0.191144 15 O py
393 0.179970 15 O s 425 0.174226 16 O pz
422 -0.168805 16 O s
Vector 35 Occ=2.000000D+00 E=-3.927893D-01
MO Center= 1.5D+00, 1.2D+00, 1.4D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.223863 1 O s 68 -0.208155 3 O s
6 0.179702 1 O s 9 0.179930 1 O pz
66 -0.168759 3 O py 37 0.166583 2 N py
64 -0.166598 3 O s 38 -0.156558 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.876365D-01
MO Center= -1.7D-01, -3.4D-01, 6.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.158083 4 C s
Vector 37 Occ=2.000000D+00 E=-3.621733D-01
MO Center= -5.0D-01, -7.5D-01, -2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.130228 4 C s
Vector 38 Occ=2.000000D+00 E=-3.558636D-01
MO Center= -1.2D+00, -1.8D+00, -1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.152952 9 O px
Vector 39 Occ=2.000000D+00 E=-3.506289D-01
MO Center= -5.7D-01, -9.8D-01, -2.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.148646 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.202735D-01
MO Center= -4.6D-01, -1.1D+00, -3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.166999 10 C pz
Vector 41 Occ=2.000000D+00 E=-3.034250D-01
MO Center= -7.4D-01, -1.7D+00, 4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.185245 6 C py 457 -0.165869 18 H s
181 0.164545 7 O px
Vector 42 Occ=2.000000D+00 E=-2.976632D-01
MO Center= -1.3D-01, -2.8D-01, 3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.154508 12 C py
Vector 43 Occ=2.000000D+00 E=-2.682844D-01
MO Center= 2.3D-01, -3.8D-01, 9.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.184926 5 C pz 447 0.166719 17 H s
Vector 44 Occ=2.000000D+00 E=-2.515923D-01
MO Center= -1.1D+00, -1.5D+00, -6.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.193964 9 O px 243 0.164383 9 O px
Vector 45 Occ=2.000000D+00 E=-2.258176D-01
MO Center= -1.2D+00, -1.3D+00, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.190397 7 O py 239 0.172906 9 O px
186 0.158983 7 O py 243 0.157899 9 O px
184 -0.153104 7 O s 183 -0.151316 7 O pz
Vector 46 Occ=2.000000D+00 E=-2.198369D-01
MO Center= -2.5D-01, 1.7D-02, -2.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.150604 11 C px
Vector 47 Occ=2.000000D+00 E=-2.060862D-01
MO Center= -3.9D-01, 4.4D-01, -1.8D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.175348 16 O pz 394 0.170346 15 O px
396 0.159562 15 O pz 429 0.153846 16 O pz
398 0.152001 15 O px
Vector 48 Occ=2.000000D+00 E=-1.988393D-01
MO Center= 4.7D-02, 1.0D+00, -1.4D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.264821 16 O px 427 0.241588 16 O px
307 -0.233544 11 C pz 394 -0.231835 15 O px
372 -0.217678 14 N s 398 -0.213768 15 O px
419 0.182147 16 O px 220 0.169680 8 C pz
390 -0.159027 15 O px
Vector 49 Occ=2.000000D+00 E=-1.953654D-01
MO Center= 2.1D+00, 1.5D+00, 2.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.265151 3 O px 69 0.241746 3 O px
7 -0.232698 1 O px 11 -0.212597 1 O px
61 0.182379 3 O px 217 -0.165047 8 C s
3 -0.159622 1 O px 130 0.160344 5 C s
220 -0.154026 8 C pz 162 -0.150211 6 C pz
Vector 50 Occ=2.000000D+00 E=-1.935783D-01
MO Center= 1.2D+00, 1.3D+00, 9.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.212904 3 O pz 71 0.202168 3 O pz
43 0.160567 2 N s 307 -0.160795 11 C pz
7 0.152329 1 O px
Vector 51 Occ=2.000000D+00 E=-1.829939D-01
MO Center= -2.8D-01, 9.2D-01, -1.2D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.302978 15 O pz 400 0.284025 15 O pz
392 0.210314 15 O pz 424 0.169503 16 O py
Vector 52 Occ=2.000000D+00 E=-1.729573D-01
MO Center= 1.3D+00, 8.9D-01, 1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.252729 1 O py 217 -0.247200 8 C s
132 -0.238172 5 C py 12 0.232058 1 O py
162 -0.230100 6 C pz 67 -0.228118 3 O pz
130 0.224092 5 C s 71 -0.209127 3 O pz
131 -0.181616 5 C px 4 0.176356 1 O py
Vector 53 Occ=2.000000D+00 E=-1.669552D-01
MO Center= -2.9D-01, -4.0D-01, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.227303 9 O pz 245 0.218563 9 O pz
424 -0.159599 16 O py 237 0.157819 9 O pz
Vector 54 Occ=2.000000D+00 E=-1.511710D-01
MO Center= -1.4D+00, -1.4D+00, 1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.267344 6 C pz 130 0.259506 5 C s
183 -0.254126 7 O pz 187 -0.248706 7 O pz
182 -0.233587 7 O py 217 -0.229338 8 C s
220 -0.220053 8 C pz 186 -0.217623 7 O py
132 -0.191575 5 C py 179 -0.176631 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.326501D-01
MO Center= -2.4D-01, -2.2D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.172935 6 C pz 297 -0.162639 11 C px
Vector 56 Occ=2.000000D+00 E=-4.248399D-02
MO Center= -1.2D-01, -4.1D-01, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.180813 5 C px 326 -0.180969 12 C px
330 -0.176464 12 C px 372 -0.168774 14 N s
210 0.163067 8 C px 123 0.157188 5 C px
300 0.155746 11 C s 214 0.154948 8 C px
Vector 57 Occ=0.000000D+00 E= 3.041127D-02
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.247183 2 N px 161 -0.224413 6 C py
275 -0.220686 10 C s 36 0.213878 2 N px
459 -0.187016 18 H s 69 -0.168460 3 O px
369 -0.162464 14 N px 11 -0.161270 1 O px
334 -0.156903 12 C px 65 -0.154707 3 O px
Vector 58 Occ=0.000000D+00 E= 3.397747D-02
MO Center= 1.3D-01, 1.1D+00, -1.2D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.352825 14 N px 365 0.301446 14 N px
220 -0.292008 8 C pz 217 -0.287627 8 C s
130 0.274611 5 C s 219 0.260591 8 C py
427 -0.235014 16 O px 398 -0.229362 15 O px
352 -0.210180 13 H s 423 -0.208342 16 O px
Vector 59 Occ=0.000000D+00 E= 8.127410D-02
MO Center= -1.4D+00, -4.2D+00, -2.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.067652 10 C s 219 2.498687 8 C py
217 -2.270354 8 C s 130 2.128519 5 C s
479 -2.091415 20 H s 489 -2.000618 21 H s
162 -1.920346 6 C pz 161 -1.457222 6 C py
160 -1.313171 6 C px 499 -1.300209 22 H s
Vector 60 Occ=0.000000D+00 E= 1.046791D-01
MO Center= -3.0D-01, -2.8D+00, 2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.827496 18 H s 479 -3.229262 20 H s
161 3.083276 6 C py 449 2.815635 17 H s
133 -1.992141 5 C pz 130 -1.743568 5 C s
219 -1.606172 8 C py 103 1.475104 4 C py
43 -1.371625 2 N s 102 1.323754 4 C px
Vector 61 Occ=0.000000D+00 E= 1.078605D-01
MO Center= -2.5D+00, -8.9D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.696916 10 C s 459 -2.371600 18 H s
469 2.121186 19 H s 161 -1.987832 6 C py
219 1.916864 8 C py 479 1.406318 20 H s
499 -1.366545 22 H s 160 1.174128 6 C px
352 1.146641 13 H s 277 1.014247 10 C py
Vector 62 Occ=0.000000D+00 E= 1.168412D-01
MO Center= 3.9D-01, -6.2D-01, -1.0D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.503368 13 H s 335 -3.636721 12 C py
162 -3.596297 6 C pz 217 -3.310957 8 C s
130 3.109337 5 C s 489 -3.088472 21 H s
499 2.644393 22 H s 132 -2.613565 5 C py
43 -2.270661 2 N s 306 2.262546 11 C py
Vector 63 Occ=0.000000D+00 E= 1.259973D-01
MO Center= -5.2D-01, -2.2D+00, 4.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.728158 8 C s 133 6.171376 5 C pz
449 -5.568713 17 H s 131 4.696125 5 C px
219 -4.503059 8 C py 220 4.304793 8 C pz
130 -4.280605 5 C s 162 4.034107 6 C pz
479 -4.048864 20 H s 104 -3.985793 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.279851D-01
MO Center= 5.2D-01, -2.0D-01, -6.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 5.669129 13 H s 219 -5.395971 8 C py
217 5.294750 8 C s 130 -4.710782 5 C s
162 4.430503 6 C pz 335 -4.431406 12 C py
489 3.822802 21 H s 133 3.669090 5 C pz
131 3.484373 5 C px 449 -3.071504 17 H s
Vector 65 Occ=0.000000D+00 E= 1.369311D-01
MO Center= -6.6D-02, -3.9D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.635574 6 C py 219 -2.494595 8 C py
459 2.309595 18 H s 130 -1.708004 5 C s
335 -1.469331 12 C py 372 -1.384166 14 N s
499 -1.313861 22 H s 352 1.290518 13 H s
162 1.278529 6 C pz 217 1.272724 8 C s
Vector 66 Occ=0.000000D+00 E= 1.400821D-01
MO Center= -4.1D-01, -2.0D+00, -3.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.970308 18 H s 161 4.139335 6 C py
307 -4.135206 11 C pz 449 -3.834215 17 H s
275 3.517919 10 C s 133 3.391644 5 C pz
104 -3.164382 4 C pz 220 2.871951 8 C pz
372 -2.675954 14 N s 131 2.582717 5 C px
Vector 67 Occ=0.000000D+00 E= 1.585528D-01
MO Center= 8.2D-01, 8.4D-02, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.493079 2 N s 104 -7.010695 4 C pz
130 -5.521633 5 C s 307 -4.446424 11 C pz
102 -4.392875 4 C px 132 4.308376 5 C py
217 4.023340 8 C s 220 3.885358 8 C pz
162 3.645414 6 C pz 219 -3.409304 8 C py
Vector 68 Occ=0.000000D+00 E= 1.627293D-01
MO Center= -6.5D-01, -2.4D+00, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.478731 8 C s 220 8.251429 8 C pz
459 -7.243131 18 H s 162 6.934856 6 C pz
130 -6.719870 5 C s 489 6.558298 21 H s
132 5.959805 5 C py 307 -5.407189 11 C pz
160 4.523405 6 C px 159 4.321229 6 C s
Vector 69 Occ=0.000000D+00 E= 1.701025D-01
MO Center= -6.6D-01, -4.3D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.885047 8 C s 307 -4.961315 11 C pz
219 -4.620518 8 C py 372 -4.421994 14 N s
160 4.232298 6 C px 130 -4.191207 5 C s
162 3.693729 6 C pz 132 3.457025 5 C py
104 -3.277430 4 C pz 275 -3.182183 10 C s
Vector 70 Occ=0.000000D+00 E= 1.797388D-01
MO Center= -6.1D-01, -2.8D-02, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.839116 5 C s 307 -3.088792 11 C pz
43 -3.060875 2 N s 352 -2.878146 13 H s
499 -2.762209 22 H s 372 -2.390695 14 N s
162 -2.225304 6 C pz 306 2.140076 11 C py
101 2.115460 4 C s 219 2.122249 8 C py
Vector 71 Occ=0.000000D+00 E= 1.862136D-01
MO Center= 4.8D-01, -4.9D-01, -4.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.566753 6 C py 219 -5.052985 8 C py
43 -4.497044 2 N s 217 4.423564 8 C s
459 4.437095 18 H s 307 -4.294956 11 C pz
103 3.595881 4 C py 220 3.556832 8 C pz
372 -3.238987 14 N s 306 2.820297 11 C py
Vector 72 Occ=0.000000D+00 E= 1.920524D-01
MO Center= -6.1D-01, -3.0D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.913584 10 C s 219 4.987752 8 C py
220 4.260618 8 C pz 161 -3.745313 6 C py
372 3.255884 14 N s 218 3.059069 8 C px
459 -2.444177 18 H s 277 2.333133 10 C py
43 2.301694 2 N s 133 2.265947 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.976274D-01
MO Center= 3.2D-02, -6.9D-01, 4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.752755 10 C s 43 -6.627298 2 N s
372 -4.820247 14 N s 219 4.402180 8 C py
130 3.496816 5 C s 104 3.477412 4 C pz
161 -3.392601 6 C py 14 3.272480 1 O s
218 3.145170 8 C px 459 -2.934574 18 H s
Vector 74 Occ=0.000000D+00 E= 1.993368D-01
MO Center= -8.2D-01, -2.2D+00, 4.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.266743 10 C s 489 -4.741159 21 H s
43 4.665667 2 N s 130 4.512783 5 C s
161 -4.136307 6 C py 162 -3.553697 6 C pz
219 3.395213 8 C py 103 -2.996762 4 C py
160 -2.891793 6 C px 459 -2.623316 18 H s
Vector 75 Occ=0.000000D+00 E= 2.035934D-01
MO Center= -7.9D-01, -7.4D-01, -1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.998517 10 C s 219 5.535075 8 C py
278 4.670553 10 C pz 220 4.102134 8 C pz
160 3.676622 6 C px 479 3.677203 20 H s
401 -3.375860 15 O s 130 -2.634880 5 C s
246 2.583395 9 O s 374 2.459385 14 N py
Vector 76 Occ=0.000000D+00 E= 2.130785D-01
MO Center= -2.9D-01, -1.3D+00, -3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.738466 8 C s 162 7.310059 6 C pz
275 -5.742599 10 C s 132 5.223844 5 C py
43 5.068178 2 N s 104 -5.040670 4 C pz
130 -4.759226 5 C s 220 4.737881 8 C pz
160 4.502635 6 C px 479 4.247077 20 H s
Vector 77 Occ=0.000000D+00 E= 2.170827D-01
MO Center= -4.2D-01, -1.5D+00, -2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.810230 18 H s 275 -5.221310 10 C s
276 -5.227803 10 C px 219 -5.057349 8 C py
499 4.664333 22 H s 449 -4.376958 17 H s
479 -4.196805 20 H s 160 -3.893508 6 C px
489 -3.648652 21 H s 401 -3.356851 15 O s
Vector 78 Occ=0.000000D+00 E= 2.234531D-01
MO Center= 2.9D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.456582 10 C s 133 -5.522484 5 C pz
459 5.342254 18 H s 220 -5.097981 8 C pz
489 -4.968509 21 H s 217 -4.601858 8 C s
131 -4.377523 5 C px 449 4.350210 17 H s
161 3.097133 6 C py 159 -3.026592 6 C s
Vector 79 Occ=0.000000D+00 E= 2.271490D-01
MO Center= -3.9D-01, -3.4D-01, -7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.747602 10 C s 459 4.682526 18 H s
401 4.656026 15 O s 161 4.168736 6 C py
374 -3.412284 14 N py 219 3.197185 8 C py
430 -3.074391 16 O s 217 -2.957683 8 C s
162 -2.907751 6 C pz 479 -2.787485 20 H s
Vector 80 Occ=0.000000D+00 E= 2.318317D-01
MO Center= 3.1D-01, 4.1D-01, 8.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.286498 10 C s 307 -5.650122 11 C pz
104 -4.982257 4 C pz 336 4.912643 12 C pz
372 -4.313632 14 N s 218 4.291711 8 C px
305 -4.160930 11 C px 459 -3.587864 18 H s
219 3.297137 8 C py 72 -3.138957 3 O s
Vector 81 Occ=0.000000D+00 E= 2.335080D-01
MO Center= 6.8D-01, 7.9D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.360179 12 C py 352 -7.616962 13 H s
133 -5.964810 5 C pz 449 4.632614 17 H s
131 -3.754718 5 C px 334 3.497314 12 C px
220 -3.474532 8 C pz 430 2.941619 16 O s
103 -2.885735 4 C py 219 2.746955 8 C py
Vector 82 Occ=0.000000D+00 E= 2.371598D-01
MO Center= 2.4D-01, -3.2D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.507593 2 N s 104 -9.320723 4 C pz
217 9.192251 8 C s 220 8.752937 8 C pz
130 -8.359173 5 C s 307 -8.162858 11 C pz
131 7.729930 5 C px 14 -6.046639 1 O s
133 5.759384 5 C pz 372 -5.713346 14 N s
Vector 83 Occ=0.000000D+00 E= 2.409986D-01
MO Center= -4.7D-01, -6.5D-01, 7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.558726 14 N s 307 9.092781 11 C pz
220 -5.949531 8 C pz 161 5.599164 6 C py
401 -5.381931 15 O s 14 3.675680 1 O s
104 3.522464 4 C pz 459 3.514644 18 H s
336 -3.484257 12 C pz 306 -3.462163 11 C py
Vector 84 Occ=0.000000D+00 E= 2.449367D-01
MO Center= -4.8D-01, -1.1D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.821295 8 C s 219 -12.643534 8 C py
130 -10.308480 5 C s 133 9.330418 5 C pz
160 8.893926 6 C px 220 8.306161 8 C pz
104 -8.074470 4 C pz 132 7.733106 5 C py
275 -7.633989 10 C s 307 -6.612287 11 C pz
Vector 85 Occ=0.000000D+00 E= 2.521385D-01
MO Center= -5.3D-01, -3.7D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.923246 8 C s 133 6.060813 5 C pz
131 5.931433 5 C px 449 -5.423904 17 H s
162 4.972869 6 C pz 160 4.630484 6 C px
430 3.638735 16 O s 130 -3.557506 5 C s
102 -3.363831 4 C px 374 3.373946 14 N py
Vector 86 Occ=0.000000D+00 E= 2.563336D-01
MO Center= -1.1D-01, -1.5D+00, 2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.543220 5 C s 162 -20.324902 6 C pz
217 -17.978345 8 C s 220 -15.996467 8 C pz
160 -14.252645 6 C px 132 -11.850720 5 C py
131 -10.391176 5 C px 275 -9.998352 10 C s
104 9.338485 4 C pz 133 -8.429241 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.593890D-01
MO Center= -1.8D-01, 1.1D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 7.764510 8 C px 305 -7.737517 11 C px
131 5.273770 5 C px 334 4.686368 12 C px
102 -4.482567 4 C px 306 4.482046 11 C py
449 -4.388759 17 H s 133 4.240981 5 C pz
275 4.255431 10 C s 459 4.047035 18 H s
Vector 88 Occ=0.000000D+00 E= 2.672229D-01
MO Center= -1.2D-01, -9.2D-01, -4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.148104 6 C pz 217 13.485193 8 C s
130 -11.095230 5 C s 372 10.130550 14 N s
132 8.875185 5 C py 430 -8.879401 16 O s
307 8.622297 11 C pz 219 -8.486880 8 C py
336 -7.914381 12 C pz 459 -7.239865 18 H s
Vector 89 Occ=0.000000D+00 E= 2.692088D-01
MO Center= -6.5D-02, -1.3D-01, -5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.949780 2 N s 335 5.673441 12 C py
133 5.596421 5 C pz 103 -5.213805 4 C py
104 -4.958059 4 C pz 489 -4.911209 21 H s
459 4.707317 18 H s 372 3.895501 14 N s
449 -3.635891 17 H s 220 3.497296 8 C pz
Vector 90 Occ=0.000000D+00 E= 2.730953D-01
MO Center= 5.6D-01, 3.7D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.888002 2 N s 102 -8.272537 4 C px
104 -7.948136 4 C pz 103 -6.678183 4 C py
14 -5.788403 1 O s 305 -4.980506 11 C px
307 -4.664204 11 C pz 336 4.196732 12 C pz
334 4.083977 12 C px 133 3.419289 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.774900D-01
MO Center= -3.4D-01, -1.1D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.048237 8 C pz 217 18.345907 8 C s
130 -17.940360 5 C s 162 15.583626 6 C pz
131 13.031507 5 C px 307 -11.954475 11 C pz
104 -11.881188 4 C pz 132 11.693038 5 C py
160 8.574333 6 C px 219 -8.054839 8 C py
Vector 92 Occ=0.000000D+00 E= 2.835049D-01
MO Center= 9.0D-01, 4.5D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.220770 2 N s 72 -7.724153 3 O s
372 7.748529 14 N s 307 7.156022 11 C pz
161 -6.711333 6 C py 336 -6.131493 12 C pz
132 5.751929 5 C py 335 5.764814 12 C py
459 -5.536272 18 H s 160 5.371508 6 C px
Vector 93 Occ=0.000000D+00 E= 2.862140D-01
MO Center= 4.2D-01, -1.5D-01, -2.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 21.157071 6 C pz 132 16.792562 5 C py
217 16.000011 8 C s 130 -14.131547 5 C s
131 11.439685 5 C px 160 10.650800 6 C px
220 10.317175 8 C pz 372 -9.507172 14 N s
219 -9.101175 8 C py 336 -8.854953 12 C pz
Vector 94 Occ=0.000000D+00 E= 2.935034D-01
MO Center= 1.0D-01, -1.0D+00, 8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.732115 8 C s 132 17.809785 5 C py
130 -16.725504 5 C s 162 16.604581 6 C pz
131 14.113065 5 C px 306 -10.940151 11 C py
160 9.530471 6 C px 220 8.667483 8 C pz
336 -7.160883 12 C pz 101 -6.761576 4 C s
Vector 95 Occ=0.000000D+00 E= 2.994281D-01
MO Center= -8.1D-01, -1.3D+00, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.928092 8 C py 306 -6.810397 11 C py
43 -6.143678 2 N s 374 5.064855 14 N py
335 4.012441 12 C py 72 3.962076 3 O s
275 3.853651 10 C s 218 3.821712 8 C px
401 -3.529249 15 O s 45 -3.311482 2 N py
Vector 96 Occ=0.000000D+00 E= 3.022388D-01
MO Center= 2.2D-01, 2.4D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.388426 2 N s 372 9.775460 14 N s
130 -7.437495 5 C s 104 -6.760197 4 C pz
162 6.598122 6 C pz 102 -5.997893 4 C px
307 5.458263 11 C pz 97 -3.971741 4 C s
14 -3.812761 1 O s 401 -3.822990 15 O s
Vector 97 Occ=0.000000D+00 E= 3.098365D-01
MO Center= 6.9D-04, -8.4D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.055785 2 N s 104 -8.949095 4 C pz
102 -8.170611 4 C px 219 -7.720496 8 C py
161 5.788046 6 C py 14 -5.694065 1 O s
131 4.719296 5 C px 459 4.571182 18 H s
220 -4.544921 8 C pz 162 4.083609 6 C pz
Vector 98 Occ=0.000000D+00 E= 3.117079D-01
MO Center= 1.9D-02, 2.5D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.135977 8 C s 130 -18.983343 5 C s
307 -18.644345 11 C pz 220 18.259261 8 C pz
162 17.565562 6 C pz 132 16.273037 5 C py
104 -14.930591 4 C pz 372 -14.728424 14 N s
219 -14.624102 8 C py 160 13.608462 6 C px
Vector 99 Occ=0.000000D+00 E= 3.196423D-01
MO Center= 2.3D-01, 1.7D-01, 3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 17.236469 11 C pz 372 16.984401 14 N s
336 -9.555977 12 C pz 162 8.084465 6 C pz
130 -7.041665 5 C s 306 -6.154902 11 C py
131 5.785488 5 C px 132 5.794173 5 C py
430 -5.496730 16 O s 14 4.606730 1 O s
Vector 100 Occ=0.000000D+00 E= 3.235418D-01
MO Center= 1.1D-01, 3.5D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 20.139728 6 C pz 217 20.035044 8 C s
130 -18.175019 5 C s 219 -14.521586 8 C py
132 13.762423 5 C py 131 13.197453 5 C px
220 13.049515 8 C pz 104 -12.106708 4 C pz
372 -11.538222 14 N s 307 -10.774447 11 C pz
Vector 101 Occ=0.000000D+00 E= 3.343149D-01
MO Center= 7.3D-02, -2.0D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.318871 8 C pz 275 15.492760 10 C s
130 -10.781888 5 C s 162 9.463083 6 C pz
217 9.236712 8 C s 307 -9.187569 11 C pz
43 -8.383771 2 N s 103 6.696224 4 C py
131 6.396142 5 C px 132 6.323550 5 C py
Vector 102 Occ=0.000000D+00 E= 3.382549D-01
MO Center= 5.6D-03, 1.6D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.529770 6 C pz 130 -7.652128 5 C s
217 7.523203 8 C s 103 5.974537 4 C py
336 -5.952590 12 C pz 131 5.839979 5 C px
219 -5.253056 8 C py 161 3.856810 6 C py
275 3.285853 10 C s 246 -3.063898 9 O s
Vector 103 Occ=0.000000D+00 E= 3.442596D-01
MO Center= 3.4D-01, 1.3D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.115724 8 C s 162 18.451716 6 C pz
219 -18.363671 8 C py 132 16.803508 5 C py
130 -13.880421 5 C s 131 13.724307 5 C px
43 -10.553921 2 N s 160 9.727545 6 C px
336 -8.604723 12 C pz 275 -7.829853 10 C s
Vector 104 Occ=0.000000D+00 E= 3.527312D-01
MO Center= 1.0D-01, -3.5D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.569463 2 N s 220 5.710908 8 C pz
219 5.322616 8 C py 104 -4.706078 4 C pz
217 -4.338617 8 C s 372 4.272422 14 N s
103 -3.769103 4 C py 335 3.222302 12 C py
307 -3.132870 11 C pz 14 -2.776632 1 O s
Vector 105 Occ=0.000000D+00 E= 3.553843D-01
MO Center= -3.8D-01, -8.3D-01, 7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.096250 8 C s 162 14.931128 6 C pz
219 -14.945650 8 C py 130 -14.802722 5 C s
160 10.120646 6 C px 103 8.985969 4 C py
372 8.984583 14 N s 43 -8.702311 2 N s
132 8.233396 5 C py 161 7.981478 6 C py
Vector 106 Occ=0.000000D+00 E= 3.620122D-01
MO Center= -1.6D-01, -1.8D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.918337 8 C s 219 -14.734279 8 C py
130 -11.807040 5 C s 162 11.582351 6 C pz
132 10.578729 5 C py 160 7.320540 6 C px
336 -7.040677 12 C pz 131 6.898425 5 C px
305 -6.892258 11 C px 372 -5.829661 14 N s
Vector 107 Occ=0.000000D+00 E= 3.716584D-01
MO Center= 4.0D-01, -1.2D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.070132 8 C pz 132 15.631815 5 C py
217 15.102630 8 C s 307 -13.981785 11 C pz
130 -13.601268 5 C s 131 10.574881 5 C px
104 -9.495033 4 C pz 162 9.365038 6 C pz
160 9.114522 6 C px 372 -7.231676 14 N s
Vector 108 Occ=0.000000D+00 E= 3.777449D-01
MO Center= 3.2D-02, -4.2D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.383276 8 C s 219 -17.702875 8 C py
130 -16.653501 5 C s 162 13.697900 6 C pz
133 13.242955 5 C pz 131 12.555911 5 C px
220 10.681702 8 C pz 160 10.612266 6 C px
132 10.443150 5 C py 336 -9.897978 12 C pz
Vector 109 Occ=0.000000D+00 E= 3.806466D-01
MO Center= -3.4D-01, -7.4D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.390239 10 C s 220 7.955029 8 C pz
130 -6.182779 5 C s 219 6.128748 8 C py
162 5.990883 6 C pz 336 -5.636711 12 C pz
334 -5.209471 12 C px 160 4.272828 6 C px
305 4.124946 11 C px 372 -3.687509 14 N s
Vector 110 Occ=0.000000D+00 E= 3.884869D-01
MO Center= 5.2D-01, 3.9D-01, 7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -7.211764 12 C py 161 6.802473 6 C py
131 -5.977880 5 C px 219 -5.831515 8 C py
306 5.490259 11 C py 133 -5.381390 5 C pz
132 -5.268571 5 C py 217 -5.158115 8 C s
45 -4.624880 2 N py 352 4.632892 13 H s
Vector 111 Occ=0.000000D+00 E= 3.929830D-01
MO Center= -7.2D-01, -5.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -30.562057 8 C s 162 -30.385594 6 C pz
130 29.674105 5 C s 132 -23.219497 5 C py
160 -22.165814 6 C px 220 -20.971880 8 C pz
131 -18.210833 5 C px 219 15.554406 8 C py
103 -10.459617 4 C py 104 10.130855 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.962726D-01
MO Center= 3.7D-01, 1.9D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.200513 5 C s 217 -27.719853 8 C s
220 -26.676219 8 C pz 162 -23.008598 6 C pz
131 -19.933795 5 C px 132 -17.252829 5 C py
219 16.933561 8 C py 133 -13.372314 5 C pz
160 -13.277241 6 C px 104 12.697276 4 C pz
Vector 113 Occ=0.000000D+00 E= 3.965893D-01
MO Center= 8.9D-02, 2.8D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.156868 5 C s 104 9.795641 4 C pz
305 9.142244 11 C px 219 8.394991 8 C py
132 -8.149143 5 C py 162 -7.712365 6 C pz
217 -7.644834 8 C s 220 -7.372773 8 C pz
372 -7.183065 14 N s 131 -6.338465 5 C px
Vector 114 Occ=0.000000D+00 E= 3.975128D-01
MO Center= -1.1D-01, 1.1D-01, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.124845 8 C s 130 -17.145800 5 C s
162 16.222063 6 C pz 219 -13.728398 8 C py
131 12.266270 5 C px 132 11.623213 5 C py
104 -11.498645 4 C pz 220 9.986653 8 C pz
160 7.869537 6 C px 133 6.720703 5 C pz
Vector 115 Occ=0.000000D+00 E= 4.064980D-01
MO Center= 2.8D-01, 4.4D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.939736 10 C s 219 9.611362 8 C py
335 8.215673 12 C py 217 -8.104587 8 C s
130 5.782233 5 C s 162 -5.666566 6 C pz
103 -5.177579 4 C py 220 -5.059699 8 C pz
352 -4.633785 13 H s 334 4.558596 12 C px
Vector 116 Occ=0.000000D+00 E= 4.150842D-01
MO Center= -3.6D-01, -3.7D-01, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.861705 14 N s 307 10.510190 11 C pz
275 -9.803517 10 C s 161 -7.805256 6 C py
220 -6.162486 8 C pz 104 5.263984 4 C pz
133 -4.363197 5 C pz 459 -4.366044 18 H s
336 -4.056477 12 C pz 131 -3.808110 5 C px
Vector 117 Occ=0.000000D+00 E= 4.197949D-01
MO Center= -1.2D-01, -4.5D-01, 8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.150297 2 N py 161 7.022732 6 C py
275 6.854362 10 C s 14 5.932312 1 O s
220 5.666695 8 C pz 72 -5.547974 3 O s
46 -4.755657 2 N pz 132 4.701422 5 C py
162 4.693650 6 C pz 133 -4.471521 5 C pz
Vector 118 Occ=0.000000D+00 E= 4.222989D-01
MO Center= -2.1D-01, 9.3D-02, -6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 24.771971 8 C pz 217 18.338767 8 C s
307 -17.037159 11 C pz 130 -16.522036 5 C s
103 11.707925 4 C py 162 9.997970 6 C pz
160 9.473320 6 C px 104 -9.212195 4 C pz
159 7.842240 6 C s 45 -7.440553 2 N py
Vector 119 Occ=0.000000D+00 E= 4.271133D-01
MO Center= 2.0D-01, -3.1D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -14.966831 8 C s 130 13.772981 5 C s
162 -12.568256 6 C pz 220 -12.592471 8 C pz
132 -12.485857 5 C py 160 -11.960819 6 C px
336 9.135482 12 C pz 219 8.006267 8 C py
275 7.971403 10 C s 131 -6.915164 5 C px
Vector 120 Occ=0.000000D+00 E= 4.369172D-01
MO Center= 6.9D-02, 5.1D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.418743 12 C pz 307 -7.915331 11 C pz
104 -6.991592 4 C pz 133 5.745511 5 C pz
300 -5.337460 11 C s 219 5.263367 8 C py
373 4.592467 14 N px 220 4.471899 8 C pz
103 -4.133687 4 C py 374 -4.079917 14 N py
Vector 121 Occ=0.000000D+00 E= 4.416400D-01
MO Center= 9.1D-02, -2.9D-01, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 8.259362 11 C px 219 6.887449 8 C py
162 -6.699791 6 C pz 131 -6.571490 5 C px
102 6.044795 4 C px 217 -5.351931 8 C s
246 5.050125 9 O s 334 -4.665335 12 C px
218 -4.641872 8 C px 271 -4.104607 10 C s
Vector 122 Occ=0.000000D+00 E= 4.436887D-01
MO Center= -4.7D-01, 5.1D-01, -9.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.812898 11 C pz 375 -9.507023 14 N pz
220 -9.373126 8 C pz 219 9.004472 8 C py
130 7.326341 5 C s 217 -7.014845 8 C s
161 -6.761787 6 C py 104 5.570856 4 C pz
162 -5.097062 6 C pz 103 -4.930597 4 C py
Vector 123 Occ=0.000000D+00 E= 4.495776D-01
MO Center= -4.2D-01, -3.6D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 15.630803 6 C pz 220 14.413082 8 C pz
130 -13.238077 5 C s 217 12.652385 8 C s
132 11.790861 5 C py 335 10.358457 12 C py
275 10.228114 10 C s 160 8.628548 6 C px
306 -8.274714 11 C py 372 -7.046727 14 N s
Vector 124 Occ=0.000000D+00 E= 4.515931D-01
MO Center= -2.1D-01, -2.4D-01, 1.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.191247 8 C py 132 -5.469121 5 C py
336 5.469352 12 C pz 374 5.302404 14 N py
130 4.927042 5 C s 162 -4.776996 6 C pz
217 -4.649742 8 C s 430 3.974172 16 O s
307 -3.924055 11 C pz 306 -3.896031 11 C py
Vector 125 Occ=0.000000D+00 E= 4.562234D-01
MO Center= -2.5D-01, -4.1D-01, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.280807 5 C py 162 9.619631 6 C pz
219 -8.691729 8 C py 161 -6.915408 6 C py
217 6.547741 8 C s 459 -6.072003 18 H s
374 -5.800577 14 N py 45 5.216946 2 N py
275 -4.821194 10 C s 104 -4.597976 4 C pz
Vector 126 Occ=0.000000D+00 E= 4.583386D-01
MO Center= 2.7D-01, 3.5D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.487608 8 C py 220 -10.518689 8 C pz
217 -9.705316 8 C s 130 9.228053 5 C s
374 8.549813 14 N py 162 -8.274626 6 C pz
104 7.452766 4 C pz 160 -7.084465 6 C px
133 -6.916613 5 C pz 430 6.671531 16 O s
Vector 127 Occ=0.000000D+00 E= 4.671526D-01
MO Center= -9.1D-01, -4.4D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.248406 8 C py 246 6.641838 9 O s
220 -5.980227 8 C pz 162 5.882935 6 C pz
160 5.225976 6 C px 275 5.068745 10 C s
159 -4.763565 6 C s 188 4.726023 7 O s
43 -4.634383 2 N s 132 4.485654 5 C py
Vector 128 Occ=0.000000D+00 E= 4.680165D-01
MO Center= -5.7D-01, -1.8D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.537990 8 C s 162 15.016052 6 C pz
220 13.006924 8 C pz 307 -12.131811 11 C pz
130 -11.807780 5 C s 132 11.301910 5 C py
104 -10.290431 4 C pz 306 -8.169783 11 C py
131 7.616876 5 C px 160 7.143214 6 C px
Vector 129 Occ=0.000000D+00 E= 4.757337D-01
MO Center= -1.0D-01, -1.6D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.539798 6 C pz 160 9.377131 6 C px
104 -9.249628 4 C pz 130 -8.465445 5 C s
46 8.356244 2 N pz 132 8.333599 5 C py
14 -5.860165 1 O s 188 4.818629 7 O s
97 4.692989 4 C s 102 -4.137335 4 C px
Vector 130 Occ=0.000000D+00 E= 4.788116D-01
MO Center= 4.5D-02, 2.1D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.458983 8 C s 130 -14.393691 5 C s
219 -12.440966 8 C py 132 12.149113 5 C py
162 11.111315 6 C pz 131 10.938809 5 C px
160 8.010237 6 C px 220 7.991961 8 C pz
104 -7.625474 4 C pz 372 6.866474 14 N s
Vector 131 Occ=0.000000D+00 E= 4.867650D-01
MO Center= -7.3D-01, -1.2D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.379018 14 N s 220 -11.835369 8 C pz
217 -9.729303 8 C s 132 -8.124880 5 C py
131 -7.978148 5 C px 130 7.225905 5 C s
307 7.209769 11 C pz 213 6.044724 8 C s
162 -5.651427 6 C pz 246 -5.112291 9 O s
Vector 132 Occ=0.000000D+00 E= 4.916675D-01
MO Center= -2.4D-01, 3.1D-01, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.473980 8 C s 372 -18.032470 14 N s
130 -16.565395 5 C s 220 16.450132 8 C pz
307 -16.521016 11 C pz 132 15.239050 5 C py
162 14.371873 6 C pz 131 14.297974 5 C px
219 -12.122086 8 C py 160 10.189005 6 C px
Vector 133 Occ=0.000000D+00 E= 4.968366D-01
MO Center= 5.2D-01, 2.7D-01, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.773718 8 C s 130 -29.106623 5 C s
162 26.593939 6 C pz 131 26.143815 5 C px
132 24.551444 5 C py 220 23.460204 8 C pz
133 22.219752 5 C pz 104 -19.681172 4 C pz
160 18.534036 6 C px 219 -18.310537 8 C py
Vector 134 Occ=0.000000D+00 E= 4.998095D-01
MO Center= -7.2D-01, -3.4D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 18.290145 6 C pz 217 16.589333 8 C s
132 13.479718 5 C py 219 -13.325146 8 C py
130 -12.055630 5 C s 160 10.325468 6 C px
336 -9.895057 12 C pz 131 8.258186 5 C px
372 -7.607027 14 N s 14 6.835596 1 O s
Vector 135 Occ=0.000000D+00 E= 5.113852D-01
MO Center= 2.1D-01, 3.7D-01, 8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.377504 8 C py 162 -9.608763 6 C pz
43 -9.354881 2 N s 275 6.293510 10 C s
218 6.005903 8 C px 217 -5.929259 8 C s
334 5.941097 12 C px 335 5.827019 12 C py
130 5.268657 5 C s 160 -5.135957 6 C px
center of mass
--------------
x = 0.01869863 y = 0.04703866 z = 0.03843845
moments of inertia (a.u.)
------------------
4530.094879400257 -1000.551721769740 -1173.248557222237
-1000.551721769740 4127.213955963485 -230.473640896190
-1173.248557222237 -230.473640896190 3020.081420769984
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.298816 1.107309 1.107309 -2.513434
1 0 1 0 -1.121189 2.543737 2.543737 -6.208662
1 0 0 1 -0.864112 -1.871831 -1.871831 2.879550
2 2 0 0 -77.862725 -378.383699 -378.383699 678.904672
2 1 1 0 -8.152783 -268.747826 -268.747826 529.342869
2 1 0 1 -7.864631 -302.362069 -302.362069 596.859508
2 0 2 0 -77.186986 -504.799745 -504.799745 932.412504
2 0 1 1 3.754602 -65.373409 -65.373409 134.501419
2 0 0 2 -93.515744 -770.143656 -770.143656 1446.771569
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 3.977357 1.243710 6.111172 0.000879 -0.001622 0.003218
2 N 3.402149 2.272510 4.095863 -0.002790 0.000030 -0.005595
3 O 4.211195 4.380329 3.498010 0.003320 0.004645 0.001357
4 C 1.699542 0.914609 2.362805 0.001244 -0.004899 0.002928
5 C 0.877250 -1.460353 3.037500 -0.003318 -0.001847 0.000298
6 C -0.974430 -2.857681 1.509864 0.010846 0.000567 -0.003299
7 O -3.514874 -3.134772 2.997149 -0.002131 -0.001230 0.005241
8 C -1.396982 -1.658444 -0.989502 -0.000409 0.004549 -0.003882
9 O -3.109803 -2.777596 -2.612747 -0.003157 -0.001387 0.001432
10 C -2.507738 -5.281445 -3.357166 0.001504 0.000714 0.000607
11 C -0.409050 0.686239 -1.554656 -0.001099 -0.004225 -0.000792
12 C 1.077976 2.126729 0.093805 -0.001411 0.002760 -0.002951
13 H 1.774478 3.963115 -0.407325 -0.000421 0.000292 0.000031
14 N -0.779626 1.783142 -4.074721 0.004020 0.002697 0.006814
15 O -1.218757 4.064196 -4.233464 -0.000870 0.002065 -0.001275
16 O -0.590229 0.386934 -5.930019 -0.000733 -0.003202 -0.003896
17 H 1.442584 -2.232579 4.835214 -0.000998 0.001128 0.001346
18 H -0.569684 -4.885745 1.377803 -0.001007 -0.001701 -0.000164
19 H -4.599948 -1.792667 2.402371 -0.002762 -0.000145 -0.001850
20 H -3.849975 -5.782958 -4.831615 0.000141 0.000268 0.000411
21 H -2.716554 -6.605103 -1.784252 -0.000773 0.000255 0.000055
22 H -0.590527 -5.382639 -4.117358 -0.000076 0.000286 -0.000031
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 17.24 |
----------------------------------------
| WALL | 0.01 | 19.92 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -831.89360682 -1.4D-03 0.00604 0.00131 0.09869 0.34332 968.0
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 1.23546 0.00371
2 Stretch 2 3 1.23593 0.00500
3 Stretch 2 4 1.47281 0.00172
4 Stretch 4 5 1.37706 0.00049
5 Stretch 4 12 1.40047 0.00294
6 Stretch 5 6 1.46983 -0.00147
7 Stretch 5 17 1.07772 0.00048
8 Stretch 6 7 1.56467 0.00604
9 Stretch 6 8 1.48392 0.00287
10 Stretch 6 18 1.09660 0.00148
11 Stretch 7 19 0.96600 0.00214
12 Stretch 8 9 1.38207 -0.00005
13 Stretch 8 11 1.37921 -0.00105
14 Stretch 9 10 1.41854 -0.00153
15 Stretch 10 20 1.08799 -0.00045
16 Stretch 10 21 1.09346 -0.00004
17 Stretch 10 22 1.09270 -0.00007
18 Stretch 11 12 1.40044 -0.00016
19 Stretch 11 14 1.46757 -0.00120
20 Stretch 12 13 1.07262 0.00011
21 Stretch 14 15 1.23211 0.00227
22 Stretch 14 16 1.23281 0.00496
23 Bend 1 2 3 122.22898 -0.00127
24 Bend 1 2 4 118.24395 -0.00127
25 Bend 2 4 5 118.49833 0.00051
26 Bend 2 4 12 117.00583 -0.00017
27 Bend 3 2 4 119.52677 0.00254
28 Bend 4 5 6 121.81582 -0.00010
29 Bend 4 5 17 119.15669 -0.00023
30 Bend 4 12 11 114.62738 -0.00022
31 Bend 4 12 13 123.10753 0.00020
32 Bend 5 4 12 124.47709 -0.00033
33 Bend 5 6 7 110.07669 -0.00041
34 Bend 5 6 8 112.05602 0.00055
35 Bend 5 6 18 113.40234 0.00016
36 Bend 6 5 17 118.67108 0.00034
37 Bend 6 7 19 106.13591 0.00087
38 Bend 6 8 9 118.00332 -0.00152
39 Bend 6 8 11 121.39098 0.00006
40 Bend 7 6 8 111.03483 -0.00019
41 Bend 7 6 18 96.20890 -0.00051
42 Bend 8 6 18 113.02704 0.00019
43 Bend 8 9 10 115.18535 -0.00166
44 Bend 8 11 12 124.58215 0.00018
45 Bend 8 11 14 120.14594 0.00124
46 Bend 9 8 11 119.95430 0.00146
47 Bend 9 10 20 106.28200 -0.00019
48 Bend 9 10 21 111.36131 -0.00029
49 Bend 9 10 22 110.88794 -0.00002
50 Bend 11 12 13 122.15511 0.00003
51 Bend 11 14 15 118.33588 0.00095
52 Bend 11 14 16 118.40818 -0.00046
53 Bend 12 11 14 115.20203 -0.00142
54 Bend 15 14 16 123.24195 -0.00047
55 Bend 20 10 21 108.88501 -0.00004
56 Bend 20 10 22 109.27943 0.00013
57 Bend 21 10 22 110.03983 0.00039
58 Torsion 1 2 4 5 -1.56015 0.00001
59 Torsion 1 2 4 12 179.94369 -0.00006
60 Torsion 2 4 5 6 175.22738 0.00028
61 Torsion 2 4 5 17 2.17470 0.00019
62 Torsion 2 4 12 11 176.00040 0.00014
63 Torsion 2 4 12 13 -0.25662 -0.00007
64 Torsion 3 2 4 5 178.24567 0.00002
65 Torsion 3 2 4 12 -0.25049 -0.00005
66 Torsion 4 5 6 7 -112.58084 -0.00070
67 Torsion 4 5 6 8 11.50369 -0.00085
68 Torsion 4 5 6 18 140.94096 0.00006
69 Torsion 4 12 11 8 5.11925 -0.00009
70 Torsion 4 12 11 14 -171.83180 -0.00015
71 Torsion 5 4 12 11 -2.39636 0.00004
72 Torsion 5 4 12 13 -178.65337 -0.00017
73 Torsion 5 6 7 19 97.01523 0.00089
74 Torsion 5 6 8 9 -179.65670 0.00062
75 Torsion 5 6 8 11 -8.91487 0.00076
76 Torsion 6 5 4 12 -6.39800 0.00037
77 Torsion 6 8 9 10 -61.14504 0.00015
78 Torsion 6 8 11 12 0.92462 -0.00056
79 Torsion 6 8 11 14 177.73428 -0.00057
80 Torsion 7 6 5 17 60.50444 -0.00064
81 Torsion 7 6 8 9 -56.10856 0.00035
82 Torsion 7 6 8 11 114.63327 0.00049
83 Torsion 8 6 5 17 -175.41103 -0.00079
84 Torsion 8 6 7 19 -27.65861 0.00061
85 Torsion 8 9 10 20 -171.49049 0.00004
86 Torsion 8 9 10 21 70.06521 0.00036
87 Torsion 8 9 10 22 -52.82919 0.00008
88 Torsion 8 11 12 13 -178.58405 0.00013
89 Torsion 8 11 14 15 140.37629 -0.00023
90 Torsion 8 11 14 16 -40.93939 0.00062
91 Torsion 9 8 6 18 50.71100 -0.00026
92 Torsion 9 8 11 12 171.48859 -0.00070
93 Torsion 9 8 11 14 -11.70175 -0.00071
94 Torsion 10 9 8 11 127.97527 0.00014
95 Torsion 11 8 6 18 -138.54716 -0.00013
96 Torsion 12 4 5 17 -179.45067 0.00027
97 Torsion 12 11 14 15 -42.52644 -0.00020
98 Torsion 12 11 14 16 136.15788 0.00065
99 Torsion 13 12 11 14 4.46490 0.00006
100 Torsion 17 5 6 18 -45.97377 0.00012
101 Torsion 18 6 7 19 -145.26552 0.00071
Restricting large step in mode 1 eval= 2.0D-03 step=-4.9D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.92627E-07
Largest S eigenvalue : 6.24120E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.93D-07 9.64D-07 1.62D-06 5.03D-06 6.24D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 914.9
Time prior to 1st pass: 914.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8912485878 -1.86D+03 1.17D-03 2.02D-02 924.6
d= 0,ls=0.0,diis 2 -831.8943653826 -3.12D-03 9.76D-05 2.87D-04 934.3
d= 0,ls=0.0,diis 3 -831.8943419522 2.34D-05 4.27D-05 7.54D-04 944.0
d= 0,ls=0.0,diis 4 -831.8944008098 -5.89D-05 1.70D-05 1.30D-04 953.6
d= 0,ls=0.0,diis 5 -831.8944112819 -1.05D-05 6.48D-06 2.19D-05 963.3
d= 0,ls=0.0,diis 6 -831.8944133214 -2.04D-06 3.56D-06 1.18D-06 973.0
d= 0,ls=0.0,diis 7 -831.8944134178 -9.64D-08 1.08D-06 3.47D-07 982.7
Total DFT energy = -831.894413417813
One electron energy = -3187.370761072265
Coulomb energy = 1437.184356984989
Exchange-Corr. energy = -106.096227173508
Nuclear repulsion energy = 1024.388217842971
Numeric. integr. density = 112.000019162665
Total iterative time = 67.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004248D+01
MO Center= 4.7D-01, -7.8D-01, 1.6D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564964 5 C s 118 0.452494 5 C s
Vector 16 Occ=2.000000D+00 E=-1.110328D+00
MO Center= -4.5D-01, 1.0D+00, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.390150 14 N s 393 0.270022 15 O s
422 0.266432 16 O s 368 0.165282 14 N s
397 0.154610 15 O s 426 0.154165 16 O s
Vector 17 Occ=2.000000D+00 E=-1.102712D+00
MO Center= 2.0D+00, 1.3D+00, 2.3D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390677 2 N s 64 0.270407 3 O s
6 0.265051 1 O s 68 0.158119 3 O s
10 0.155079 1 O s
Vector 18 Occ=2.000000D+00 E=-9.444581D-01
MO Center= -1.3D+00, -1.2D+00, -1.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.467619 9 O s 242 0.298160 9 O s
234 -0.156881 9 O s
Vector 19 Occ=2.000000D+00 E=-9.337250D-01
MO Center= -5.8D-01, 7.1D-01, -2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.345035 16 O s 393 0.331009 15 O s
426 -0.239940 16 O s 397 0.230200 15 O s
238 0.177794 9 O s 366 0.173225 14 N py
Vector 20 Occ=2.000000D+00 E=-9.271210D-01
MO Center= 2.0D+00, 1.4D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359720 1 O s 64 -0.355584 3 O s
10 0.266422 1 O s 68 -0.263986 3 O s
37 -0.158588 2 N py
Vector 21 Occ=2.000000D+00 E=-8.509122D-01
MO Center= -1.8D+00, -1.5D+00, 1.4D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.504254 7 O s 184 0.358866 7 O s
176 -0.171428 7 O s 151 0.161510 6 C s
Vector 22 Occ=2.000000D+00 E=-7.505885D-01
MO Center= 2.0D-01, 2.7D-01, 1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.258233 11 C s 93 0.238986 4 C s
325 0.210528 12 C s
Vector 23 Occ=2.000000D+00 E=-6.962677D-01
MO Center= 4.2D-01, 4.8D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253078 4 C s 296 -0.235472 11 C s
372 0.158441 14 N s
Vector 24 Occ=2.000000D+00 E=-6.434106D-01
MO Center= -2.8D-01, -6.2D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.275616 6 C s 209 0.200829 8 C s
122 0.166784 5 C s
Vector 25 Occ=2.000000D+00 E=-6.057491D-01
MO Center= -6.7D-01, -1.6D+00, -7.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.347684 10 C s
Vector 26 Occ=2.000000D+00 E=-5.768191D-01
MO Center= 2.5D-01, 5.4D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.291350 12 C s 364 -0.224184 14 N s
Vector 27 Occ=2.000000D+00 E=-5.387919D-01
MO Center= 4.7D-02, -6.7D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.227457 5 C s 209 -0.209497 8 C s
35 -0.196146 2 N s 267 -0.186723 10 C s
238 0.163899 9 O s
Vector 28 Occ=2.000000D+00 E=-4.988718D-01
MO Center= -2.6D-01, -4.5D-01, 7.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246705 6 C s 325 0.166610 12 C s
Vector 29 Occ=2.000000D+00 E=-4.611849D-01
MO Center= 2.0D-01, 5.9D-01, -6.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.204897 16 O s 364 0.197371 14 N s
422 -0.192959 16 O s 397 -0.172150 15 O s
393 -0.164361 15 O s 10 0.157430 1 O s
35 -0.152244 2 N s
Vector 30 Occ=2.000000D+00 E=-4.449954D-01
MO Center= 8.5D-01, 9.0D-01, 5.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.182010 1 O s 68 0.174019 3 O s
6 0.166876 1 O s 64 0.156739 3 O s
35 -0.151434 2 N s
Vector 31 Occ=2.000000D+00 E=-4.195001D-01
MO Center= -3.3D-01, 4.7D-01, -1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.261987 14 N px 361 0.172820 14 N px
369 0.165267 14 N px
Vector 32 Occ=2.000000D+00 E=-4.094790D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.258317 2 N px 32 0.169289 2 N px
40 0.166283 2 N px 38 -0.159334 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.058327D-01
MO Center= -4.2D-01, -6.7D-01, -8.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.137117 9 O py 241 0.134250 9 O pz
Vector 34 Occ=2.000000D+00 E=-4.026973D-01
MO Center= -1.1D-01, 1.0D+00, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.217079 15 O s 426 -0.204950 16 O s
366 -0.190136 14 N py 395 0.190490 15 O py
393 0.180265 15 O s 425 0.173196 16 O pz
422 -0.166950 16 O s
Vector 35 Occ=2.000000D+00 E=-3.932693D-01
MO Center= 1.5D+00, 1.2D+00, 1.4D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.226001 1 O s 68 -0.209898 3 O s
6 0.181369 1 O s 9 0.179709 1 O pz
66 -0.170662 3 O py 37 0.168062 2 N py
64 -0.167646 3 O s 38 -0.156114 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.875535D-01
MO Center= -1.5D-01, -3.3D-01, 8.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.162597 4 C s
Vector 37 Occ=2.000000D+00 E=-3.620527D-01
MO Center= -5.2D-01, -7.5D-01, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.126613 4 C s
Vector 38 Occ=2.000000D+00 E=-3.555201D-01
MO Center= -1.3D+00, -1.8D+00, -1.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.155892 9 O px
Vector 39 Occ=2.000000D+00 E=-3.503712D-01
MO Center= -5.6D-01, -9.4D-01, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.149153 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.206768D-01
MO Center= -4.6D-01, -1.1D+00, -4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.168271 10 C pz
Vector 41 Occ=2.000000D+00 E=-3.025971D-01
MO Center= -7.4D-01, -1.7D+00, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.185870 6 C py 181 0.164140 7 O px
457 -0.162326 18 H s
Vector 42 Occ=2.000000D+00 E=-2.972956D-01
MO Center= -1.5D-01, -2.6D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.157377 12 C py
Vector 43 Occ=2.000000D+00 E=-2.681025D-01
MO Center= 2.2D-01, -4.0D-01, 9.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.186395 5 C pz 447 0.167774 17 H s
Vector 44 Occ=2.000000D+00 E=-2.508622D-01
MO Center= -1.1D+00, -1.5D+00, -6.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.193006 9 O px 243 0.163434 9 O px
Vector 45 Occ=2.000000D+00 E=-2.268780D-01
MO Center= -1.2D+00, -1.3D+00, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.190050 7 O py 239 0.175732 9 O px
243 0.160463 9 O px 186 0.157524 7 O py
184 -0.153360 7 O s
Vector 46 Occ=2.000000D+00 E=-2.198741D-01
MO Center= -2.8D-01, 2.9D-02, 3.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.148419 11 C px 326 0.135460 12 C px
Vector 47 Occ=2.000000D+00 E=-2.059786D-01
MO Center= -4.0D-01, 4.7D-01, -1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.178565 15 O px 425 0.172564 16 O pz
396 0.160051 15 O pz 398 0.159102 15 O px
424 -0.152772 16 O py 429 0.152060 16 O pz
Vector 48 Occ=2.000000D+00 E=-1.989680D-01
MO Center= 4.9D-02, 9.7D-01, -1.4D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.260940 16 O px 427 0.238297 16 O px
307 -0.230210 11 C pz 394 -0.225075 15 O px
372 -0.213279 14 N s 398 -0.207908 15 O px
419 0.179486 16 O px 220 0.160753 8 C pz
390 -0.154326 15 O px
Vector 49 Occ=2.000000D+00 E=-1.957105D-01
MO Center= 2.1D+00, 1.5D+00, 2.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.261855 3 O px 69 0.238817 3 O px
7 -0.233361 1 O px 11 -0.213141 1 O px
61 0.180074 3 O px 217 -0.166812 8 C s
220 -0.161800 8 C pz 3 -0.160098 1 O px
130 0.158563 5 C s 162 -0.150443 6 C pz
Vector 50 Occ=2.000000D+00 E=-1.936643D-01
MO Center= 1.2D+00, 1.3D+00, 9.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.209525 3 O pz 71 0.199377 3 O pz
43 0.160381 2 N s 307 -0.154793 11 C pz
7 0.152408 1 O px
Vector 51 Occ=2.000000D+00 E=-1.828317D-01
MO Center= -2.7D-01, 9.4D-01, -1.2D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.302820 15 O pz 400 0.284405 15 O pz
392 0.210064 15 O pz 424 0.182078 16 O py
428 0.156795 16 O py
Vector 52 Occ=2.000000D+00 E=-1.731619D-01
MO Center= 1.4D+00, 9.5D-01, 1.5D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.259168 1 O py 12 0.237556 1 O py
67 -0.235904 3 O pz 132 -0.232491 5 C py
217 -0.232028 8 C s 71 -0.216272 3 O pz
162 -0.215584 6 C pz 130 0.201560 5 C s
131 -0.182087 5 C px 4 0.180879 1 O py
Vector 53 Occ=2.000000D+00 E=-1.661263D-01
MO Center= -4.6D-01, -6.0D-01, -7.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.238802 9 O pz 245 0.229530 9 O pz
237 0.165830 9 O pz 215 0.159491 8 C py
Vector 54 Occ=2.000000D+00 E=-1.513040D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.255942 7 O pz 187 0.249626 7 O pz
162 0.246234 6 C pz 130 -0.228780 5 C s
182 0.219708 7 O py 186 0.204438 7 O py
217 0.202032 8 C s 220 0.199286 8 C pz
132 0.186470 5 C py 179 0.177880 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.321467D-01
MO Center= -2.6D-01, -2.3D-01, 1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.168209 6 C pz 297 -0.162873 11 C px
Vector 56 Occ=2.000000D+00 E=-4.291646D-02
MO Center= -1.4D-01, -4.1D-01, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.180344 12 C px 127 0.178003 5 C px
330 -0.174185 12 C px 372 -0.168516 14 N s
210 0.164201 8 C px 300 0.158344 11 C s
123 0.155914 5 C px 214 0.155080 8 C px
Vector 57 Occ=0.000000D+00 E= 3.093262D-02
MO Center= 1.2D+00, 7.5D-01, 1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.254633 2 N px 161 -0.230607 6 C py
36 0.220039 2 N px 275 -0.208877 10 C s
459 -0.184735 18 H s 69 -0.173726 3 O px
11 -0.165503 1 O px 334 -0.159770 12 C px
65 -0.158902 3 O px 42 -0.152651 2 N pz
Vector 58 Occ=0.000000D+00 E= 3.458084D-02
MO Center= 2.6D-02, 1.0D+00, -1.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.362445 14 N px 217 -0.308447 8 C s
365 0.308873 14 N px 220 -0.302524 8 C pz
130 0.292083 5 C s 219 0.274137 8 C py
427 -0.240727 16 O px 398 -0.235631 15 O px
352 -0.228237 13 H s 423 -0.212707 16 O px
Vector 59 Occ=0.000000D+00 E= 8.136471D-02
MO Center= -1.4D+00, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.158266 10 C s 219 2.375985 8 C py
479 -2.045846 20 H s 489 -1.990976 21 H s
217 -1.947579 8 C s 130 1.717371 5 C s
162 -1.558228 6 C pz 161 -1.442285 6 C py
499 -1.307956 22 H s 160 -1.051343 6 C px
Vector 60 Occ=0.000000D+00 E= 1.045708D-01
MO Center= -3.1D-01, -2.7D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.707386 18 H s 479 -3.134542 20 H s
161 3.082238 6 C py 449 2.871109 17 H s
130 -2.001009 5 C s 133 -1.971126 5 C pz
219 -1.634155 8 C py 103 1.567859 4 C py
43 -1.373317 2 N s 102 1.336362 4 C px
Vector 61 Occ=0.000000D+00 E= 1.084065D-01
MO Center= -2.4D+00, -8.1D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.530221 18 H s 275 -2.466536 10 C s
161 2.393510 6 C py 219 -2.293616 8 C py
469 -2.045150 19 H s 217 1.697860 8 C s
479 -1.646064 20 H s 352 -1.385137 13 H s
499 1.186073 22 H s 278 -1.090360 10 C pz
Vector 62 Occ=0.000000D+00 E= 1.171599D-01
MO Center= 4.4D-01, -5.5D-01, -1.1D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.615999 13 H s 335 -3.771294 12 C py
499 2.768561 22 H s 489 -2.749867 21 H s
162 -2.348623 6 C pz 43 -2.199628 2 N s
306 2.000078 11 C py 217 -1.798944 8 C s
130 1.708767 5 C s 132 -1.711765 5 C py
Vector 63 Occ=0.000000D+00 E= 1.259905D-01
MO Center= -6.0D-01, -2.3D+00, 6.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.959735 8 C s 133 6.193209 5 C pz
449 -5.661685 17 H s 131 5.055345 5 C px
219 -4.807249 8 C py 162 4.341108 6 C pz
130 -4.317696 5 C s 220 4.096236 8 C pz
479 -4.097282 20 H s 104 -4.038929 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.281889D-01
MO Center= 5.2D-01, -2.8D-01, -8.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 5.507474 13 H s 219 -4.367786 8 C py
335 -4.206953 12 C py 217 3.884739 8 C s
489 3.563171 21 H s 130 -3.419672 5 C s
162 3.367692 6 C pz 499 -3.144131 22 H s
133 2.978004 5 C pz 131 2.782805 5 C px
Vector 65 Occ=0.000000D+00 E= 1.366007D-01
MO Center= -1.3D-01, -4.6D-01, -3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.855011 6 C py 459 2.668512 18 H s
219 -2.290298 8 C py 372 -1.636213 14 N s
130 -1.509991 5 C s 335 -1.509185 12 C py
307 -1.360924 11 C pz 352 1.350773 13 H s
499 -1.304066 22 H s 275 1.148711 10 C s
Vector 66 Occ=0.000000D+00 E= 1.397344D-01
MO Center= -3.3D-01, -1.9D+00, 3.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.867225 18 H s 449 -3.925089 17 H s
161 3.869253 6 C py 307 -3.880044 11 C pz
275 3.468184 10 C s 133 3.239719 5 C pz
104 -2.849611 4 C pz 220 2.568955 8 C pz
372 -2.528998 14 N s 131 2.254616 5 C px
Vector 67 Occ=0.000000D+00 E= 1.583942D-01
MO Center= 8.0D-01, 6.5D-02, 7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.546985 2 N s 104 -6.701452 4 C pz
130 -4.710284 5 C s 102 -4.309191 4 C px
132 3.772355 5 C py 307 -3.760479 11 C pz
217 3.177630 8 C s 219 -3.108399 8 C py
220 2.966526 8 C pz 162 2.883818 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.635355D-01
MO Center= -5.9D-01, -2.4D+00, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.292441 8 C s 220 8.135101 8 C pz
459 -7.615347 18 H s 162 6.848929 6 C pz
489 6.522101 21 H s 130 -6.462615 5 C s
132 6.162847 5 C py 307 -5.431558 11 C pz
159 4.756400 6 C s 160 4.277509 6 C px
Vector 69 Occ=0.000000D+00 E= 1.702505D-01
MO Center= -6.5D-01, -4.8D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.026896 8 C s 307 -4.788974 11 C pz
372 -4.360402 14 N s 219 -4.128884 8 C py
160 3.905865 6 C px 130 -3.385457 5 C s
275 -3.179872 10 C s 104 -3.053063 4 C pz
132 3.050057 5 C py 162 3.058965 6 C pz
Vector 70 Occ=0.000000D+00 E= 1.801866D-01
MO Center= -6.1D-01, -6.2D-02, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.657445 5 C s 352 -2.809935 13 H s
307 -2.779210 11 C pz 43 -2.753112 2 N s
499 -2.674152 22 H s 162 -2.237752 6 C pz
101 2.173809 4 C s 219 2.183290 8 C py
306 1.988367 11 C py 333 1.894150 12 C s
Vector 71 Occ=0.000000D+00 E= 1.862777D-01
MO Center= 5.4D-01, -5.2D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.087558 6 C py 219 -5.295463 8 C py
307 -4.856102 11 C pz 459 4.820445 18 H s
217 4.666912 8 C s 43 -4.520795 2 N s
103 3.843033 4 C py 372 -3.605981 14 N s
220 3.553960 8 C pz 306 3.004181 11 C py
Vector 72 Occ=0.000000D+00 E= 1.921073D-01
MO Center= -5.8D-01, -1.6D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.462169 10 C s 219 4.468819 8 C py
220 4.212889 8 C pz 161 -3.703000 6 C py
372 3.314272 14 N s 218 2.920030 8 C px
459 -2.354979 18 H s 133 2.285650 5 C pz
43 2.113979 2 N s 277 2.102538 10 C py
Vector 73 Occ=0.000000D+00 E= 1.976400D-01
MO Center= -5.0D-02, -7.7D-01, 4.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.079234 10 C s 43 -6.604161 2 N s
372 -4.832618 14 N s 219 4.406763 8 C py
161 -3.384612 6 C py 104 3.311442 4 C pz
218 3.188587 8 C px 14 3.161495 1 O s
130 3.082445 5 C s 459 -2.924163 18 H s
Vector 74 Occ=0.000000D+00 E= 1.998186D-01
MO Center= -7.1D-01, -2.2D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.475885 10 C s 43 5.052357 2 N s
489 -4.568434 21 H s 161 -4.148699 6 C py
130 3.783808 5 C s 219 3.495274 8 C py
103 -3.026256 4 C py 162 -2.931964 6 C pz
459 -2.750928 18 H s 14 -2.496724 1 O s
Vector 75 Occ=0.000000D+00 E= 2.042366D-01
MO Center= -8.4D-01, -7.8D-01, -9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.175540 8 C py 275 6.061626 10 C s
278 4.597202 10 C pz 479 3.860995 20 H s
220 3.769498 8 C pz 401 -3.524657 15 O s
160 3.319812 6 C px 305 2.727451 11 C px
246 2.627993 9 O s 374 2.511458 14 N py
Vector 76 Occ=0.000000D+00 E= 2.130741D-01
MO Center= -2.3D-01, -1.3D+00, -1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.359601 8 C s 162 6.589282 6 C pz
275 -6.467010 10 C s 43 5.115403 2 N s
104 -4.673460 4 C pz 132 4.498457 5 C py
220 3.758312 8 C pz 160 3.730185 6 C px
130 -3.651951 5 C s 133 3.653791 5 C pz
Vector 77 Occ=0.000000D+00 E= 2.159137D-01
MO Center= -5.1D-01, -1.4D+00, -5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.464856 18 H s 276 -5.110869 10 C px
219 -4.713760 8 C py 479 -4.392853 20 H s
499 4.387200 22 H s 489 -4.049734 21 H s
449 -3.867644 17 H s 160 -3.786191 6 C px
275 -3.678407 10 C s 161 3.635681 6 C py
Vector 78 Occ=0.000000D+00 E= 2.236840D-01
MO Center= 2.9D-01, -1.5D+00, 6.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.793577 10 C s 133 -5.433641 5 C pz
459 4.900011 18 H s 489 -4.761439 21 H s
220 -4.565634 8 C pz 449 4.500806 17 H s
131 -4.184527 5 C px 217 -3.825346 8 C s
161 2.934415 6 C py 159 -2.886968 6 C s
Vector 79 Occ=0.000000D+00 E= 2.271657D-01
MO Center= -4.4D-01, -5.3D-01, -7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.637430 10 C s 459 5.063422 18 H s
161 4.534940 6 C py 401 4.444012 15 O s
374 -3.146508 14 N py 430 -3.020465 16 O s
219 2.897178 8 C py 372 -2.863101 14 N s
479 -2.723996 20 H s 352 -2.674565 13 H s
Vector 80 Occ=0.000000D+00 E= 2.322384D-01
MO Center= 4.8D-01, 3.3D-01, 9.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.169720 10 C s 336 4.955620 12 C pz
307 -4.658229 11 C pz 459 -4.383132 18 H s
104 -4.013789 4 C pz 218 3.849985 8 C px
305 -3.503544 11 C px 219 3.277814 8 C py
72 -3.233194 3 O s 372 -3.013420 14 N s
Vector 81 Occ=0.000000D+00 E= 2.333022D-01
MO Center= 6.3D-01, 1.1D+00, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.008813 12 C py 352 -8.190923 13 H s
133 -5.382353 5 C pz 449 4.206374 17 H s
334 4.050855 12 C px 131 -3.355401 5 C px
219 3.291632 8 C py 103 -3.140225 4 C py
220 -2.834341 8 C pz 218 2.642218 8 C px
Vector 82 Occ=0.000000D+00 E= 2.377476D-01
MO Center= 1.8D-01, -3.0D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.649805 2 N s 104 -8.830205 4 C pz
220 8.414064 8 C pz 307 -7.853102 11 C pz
217 7.626746 8 C s 131 7.285671 5 C px
130 -6.949074 5 C s 14 -5.828997 1 O s
218 5.558875 8 C px 133 5.517625 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.400424D-01
MO Center= -5.4D-01, -6.2D-01, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.472971 14 N s 307 9.223959 11 C pz
401 -5.899975 15 O s 220 -5.578420 8 C pz
161 5.354370 6 C py 306 -3.842269 11 C py
336 -3.838835 12 C pz 104 3.819533 4 C pz
14 3.594622 1 O s 449 -3.245182 17 H s
Vector 84 Occ=0.000000D+00 E= 2.446218D-01
MO Center= -6.3D-01, -1.3D+00, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.699239 8 C s 219 -13.818128 8 C py
130 -11.766786 5 C s 160 10.280640 6 C px
133 9.683313 5 C pz 132 9.126056 5 C py
220 8.940812 8 C pz 104 -8.750886 4 C pz
162 7.878850 6 C pz 275 -7.341917 10 C s
Vector 85 Occ=0.000000D+00 E= 2.519035D-01
MO Center= -6.9D-01, -3.1D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.270958 8 C s 133 5.181448 5 C pz
449 -4.835408 17 H s 131 4.616058 5 C px
430 4.014386 16 O s 374 3.564069 14 N py
160 3.312659 6 C px 102 -3.253274 4 C px
218 -3.186705 8 C px 104 -2.817464 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.566293D-01
MO Center= -5.5D-02, -1.6D+00, 5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -17.847145 6 C pz 130 17.079754 5 C s
217 -14.508940 8 C s 220 -14.134965 8 C pz
160 -12.095769 6 C px 275 -10.637725 10 C s
131 -10.036495 5 C px 132 -9.934882 5 C py
104 8.362158 4 C pz 101 7.878827 4 C s
Vector 87 Occ=0.000000D+00 E= 2.601907D-01
MO Center= -9.7D-02, 1.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 7.530465 8 C px 305 -7.125080 11 C px
334 5.743771 12 C px 102 -5.651920 4 C px
306 5.330769 11 C py 43 4.215293 2 N s
449 -4.196198 17 H s 459 4.142278 18 H s
131 3.851213 5 C px 217 -3.431634 8 C s
Vector 88 Occ=0.000000D+00 E= 2.673630D-01
MO Center= -9.2D-02, -8.5D-01, -2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.860784 6 C pz 217 13.097053 8 C s
130 -10.860128 5 C s 372 9.942714 14 N s
307 9.140955 11 C pz 132 8.999541 5 C py
430 -8.804108 16 O s 336 -8.243991 12 C pz
219 -7.756011 8 C py 459 -7.233909 18 H s
Vector 89 Occ=0.000000D+00 E= 2.697277D-01
MO Center= -5.9D-02, -2.0D-01, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.824584 18 H s 133 5.703077 5 C pz
43 5.653860 2 N s 335 5.550839 12 C py
489 -5.409289 21 H s 103 -4.996453 4 C py
372 4.812385 14 N s 430 -4.160260 16 O s
104 -4.126372 4 C pz 449 -3.978794 17 H s
Vector 90 Occ=0.000000D+00 E= 2.731163D-01
MO Center= 4.3D-01, 2.9D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.153794 2 N s 104 -10.311687 4 C pz
102 -8.465867 4 C px 307 -7.906720 11 C pz
131 6.241399 5 C px 305 -5.715821 11 C px
132 5.499720 5 C py 14 -5.216639 1 O s
133 4.897259 5 C pz 372 -4.868706 14 N s
Vector 91 Occ=0.000000D+00 E= 2.768625D-01
MO Center= -2.4D-01, -1.2D+00, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.355468 8 C pz 217 18.749688 8 C s
130 -17.714330 5 C s 162 16.794725 6 C pz
131 13.444495 5 C px 132 12.086149 5 C py
307 -11.622589 11 C pz 104 -10.180186 4 C pz
103 9.236146 4 C py 160 9.099162 6 C px
Vector 92 Occ=0.000000D+00 E= 2.844435D-01
MO Center= 9.0D-01, 3.2D-01, 6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.102218 2 N s 72 -7.716059 3 O s
161 -7.194862 6 C py 132 7.144562 5 C py
372 6.976737 14 N s 459 -6.648952 18 H s
160 6.229147 6 C px 336 -6.203760 12 C pz
307 6.169464 11 C pz 102 -5.783984 4 C px
Vector 93 Occ=0.000000D+00 E= 2.853334D-01
MO Center= 4.4D-01, 1.0D-01, 2.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 16.620983 6 C pz 132 12.955351 5 C py
217 11.255752 8 C s 372 -10.386268 14 N s
130 -8.950626 5 C s 131 8.422285 5 C px
160 7.915793 6 C px 336 -7.833312 12 C pz
219 -7.419291 8 C py 45 7.376956 2 N py
Vector 94 Occ=0.000000D+00 E= 2.933697D-01
MO Center= 2.4D-01, -9.3D-01, 9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.359740 5 C py 217 19.437196 8 C s
162 17.543127 6 C pz 130 -16.696295 5 C s
131 15.192362 5 C px 160 10.742208 6 C px
306 -10.557650 11 C py 220 9.697080 8 C pz
336 -8.247742 12 C pz 101 -8.103093 4 C s
Vector 95 Occ=0.000000D+00 E= 2.982637D-01
MO Center= -7.7D-01, -1.2D+00, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.862520 8 C py 306 -6.787066 11 C py
43 -5.464975 2 N s 374 5.127557 14 N py
72 4.029866 3 O s 335 3.834511 12 C py
401 -3.662044 15 O s 45 -3.429910 2 N py
275 3.345323 10 C s 218 3.301034 8 C px
Vector 96 Occ=0.000000D+00 E= 3.026767D-01
MO Center= 1.4D-01, 3.1D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.418138 2 N s 372 9.648542 14 N s
104 -7.272222 4 C pz 130 -7.264842 5 C s
102 -6.873232 4 C px 162 6.818595 6 C pz
307 5.447693 11 C pz 219 -4.997691 8 C py
97 -3.987355 4 C s 304 -3.995213 11 C s
Vector 97 Occ=0.000000D+00 E= 3.104126D-01
MO Center= -2.7D-01, -6.3D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.879679 2 N s 104 -15.489710 4 C pz
219 -14.223181 8 C py 217 12.889056 8 C s
162 12.219217 6 C pz 307 -12.053026 11 C pz
130 -11.497262 5 C s 131 10.868216 5 C px
102 -9.952740 4 C px 132 7.510285 5 C py
Vector 98 Occ=0.000000D+00 E= 3.122961D-01
MO Center= 2.9D-01, -1.3D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.270367 8 C s 220 17.132565 8 C pz
307 -14.654634 11 C pz 132 14.158716 5 C py
130 -13.994566 5 C s 372 -12.937257 14 N s
162 12.562891 6 C pz 160 12.096311 6 C px
219 -8.704350 8 C py 104 -8.414027 4 C pz
Vector 99 Occ=0.000000D+00 E= 3.200308D-01
MO Center= 3.4D-01, 1.7D-01, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.466348 11 C pz 372 13.294352 14 N s
162 12.742124 6 C pz 130 -11.190691 5 C s
336 -9.736668 12 C pz 217 9.371662 8 C s
131 9.154795 5 C px 132 8.834144 5 C py
219 -5.557974 8 C py 160 5.477020 6 C px
Vector 100 Occ=0.000000D+00 E= 3.243866D-01
MO Center= -6.6D-02, 2.7D-01, 9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.210842 8 C s 372 -15.630057 14 N s
162 15.053632 6 C pz 307 -14.558337 11 C pz
220 13.401568 8 C pz 130 -13.276233 5 C s
219 -11.472634 8 C py 104 -11.102473 4 C pz
132 10.608385 5 C py 131 10.223932 5 C px
Vector 101 Occ=0.000000D+00 E= 3.335401D-01
MO Center= 8.8D-02, -1.7D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.471121 8 C pz 275 14.672269 10 C s
130 -10.659695 5 C s 217 10.188072 8 C s
43 -9.571488 2 N s 162 9.510753 6 C pz
307 -8.611462 11 C pz 103 7.608154 4 C py
131 7.125707 5 C px 132 6.852728 5 C py
Vector 102 Occ=0.000000D+00 E= 3.402654D-01
MO Center= 6.5D-02, 2.0D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.503850 6 C pz 217 8.839449 8 C s
130 -8.238803 5 C s 336 -7.047369 12 C pz
131 6.760344 5 C px 219 -6.505085 8 C py
103 6.385813 4 C py 161 4.065220 6 C py
132 4.032130 5 C py 246 -3.246777 9 O s
Vector 103 Occ=0.000000D+00 E= 3.441956D-01
MO Center= 3.1D-01, 1.5D-02, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.800831 8 C s 219 -18.760570 8 C py
162 17.773079 6 C pz 132 16.723852 5 C py
131 13.811030 5 C px 130 -13.119833 5 C s
43 -10.306218 2 N s 160 10.190740 6 C px
275 -8.617725 10 C s 336 -7.833220 12 C pz
Vector 104 Occ=0.000000D+00 E= 3.517902D-01
MO Center= 6.4D-02, 3.1D-03, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.044959 8 C pz 43 6.683686 2 N s
104 -6.004029 4 C pz 130 -5.659630 5 C s
372 5.504519 14 N s 132 3.970686 5 C py
160 3.797574 6 C px 307 -3.679378 11 C pz
101 -3.557977 4 C s 335 2.821913 12 C py
Vector 105 Occ=0.000000D+00 E= 3.546949D-01
MO Center= -5.2D-01, -9.0D-01, -7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.573560 8 C s 219 -15.706073 8 C py
162 14.623335 6 C pz 130 -14.190059 5 C s
103 9.902902 4 C py 160 9.825651 6 C px
372 9.094137 14 N s 43 -8.773054 2 N s
161 8.038111 6 C py 132 7.974693 5 C py
Vector 106 Occ=0.000000D+00 E= 3.629530D-01
MO Center= -6.7D-02, -1.9D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.763765 8 C s 219 -13.905785 8 C py
130 -10.820062 5 C s 162 10.746915 6 C pz
132 10.535702 5 C py 372 -7.570305 14 N s
131 7.265676 5 C px 160 7.079494 6 C px
336 -6.826452 12 C pz 305 -6.452180 11 C px
Vector 107 Occ=0.000000D+00 E= 3.716604D-01
MO Center= 4.0D-01, -1.4D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.938169 8 C pz 132 15.967003 5 C py
217 15.131564 8 C s 130 -13.306281 5 C s
307 -13.230870 11 C pz 131 11.322645 5 C px
104 -9.854404 4 C pz 160 9.532164 6 C px
162 9.374548 6 C pz 133 7.689143 5 C pz
Vector 108 Occ=0.000000D+00 E= 3.781704D-01
MO Center= 7.1D-02, -2.6D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.961899 8 C s 219 -15.046332 8 C py
130 -14.473884 5 C s 133 12.549067 5 C pz
162 11.936597 6 C pz 131 11.748562 5 C px
336 -10.130745 12 C pz 220 9.939531 8 C pz
160 9.431062 6 C px 132 8.715291 5 C py
Vector 109 Occ=0.000000D+00 E= 3.815044D-01
MO Center= -3.8D-01, -8.7D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.453390 10 C s 219 9.536892 8 C py
220 6.623245 8 C pz 305 5.172689 11 C px
104 4.334410 4 C pz 372 -4.328598 14 N s
334 -4.288782 12 C px 336 -3.674448 12 C pz
161 -3.620713 6 C py 162 3.116806 6 C pz
Vector 110 Occ=0.000000D+00 E= 3.883382D-01
MO Center= 5.8D-01, 2.8D-01, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.969009 8 C s 131 8.780274 5 C px
132 8.074953 5 C py 161 -6.918568 6 C py
220 6.854284 8 C pz 306 -6.517148 11 C py
133 6.409867 5 C pz 335 6.438189 12 C py
162 5.143145 6 C pz 159 4.890419 6 C s
Vector 111 Occ=0.000000D+00 E= 3.940422D-01
MO Center= -1.6D-01, 2.9D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.375219 8 C s 130 -24.881930 5 C s
162 24.376061 6 C pz 220 20.935670 8 C pz
132 17.853480 5 C py 131 17.237921 5 C px
160 17.149252 6 C px 219 -12.968206 8 C py
103 11.242286 4 C py 101 -10.665228 4 C s
Vector 112 Occ=0.000000D+00 E= 3.968676D-01
MO Center= -6.5D-01, -1.3D+00, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.487486 6 C py 459 -8.334158 18 H s
160 8.173974 6 C px 162 7.315638 6 C pz
132 6.540640 5 C py 130 -5.130118 5 C s
217 4.468304 8 C s 458 -4.107384 18 H s
218 -4.035191 8 C px 213 -3.553459 8 C s
Vector 113 Occ=0.000000D+00 E= 3.972345D-01
MO Center= 4.8D-01, 3.9D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -21.705231 8 C pz 130 21.376751 5 C s
217 -18.867798 8 C s 162 -16.614353 6 C pz
131 -15.238753 5 C px 132 -13.614019 5 C py
219 12.739028 8 C py 104 11.287951 4 C pz
307 11.182534 11 C pz 101 10.806807 4 C s
Vector 114 Occ=0.000000D+00 E= 3.980720D-01
MO Center= -3.3D-02, 7.5D-01, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -25.612135 8 C s 130 24.697677 5 C s
162 -23.146253 6 C pz 132 -18.560992 5 C py
219 18.628562 8 C py 131 -16.902532 5 C px
104 16.289597 4 C pz 220 -16.260916 8 C pz
160 -13.928584 6 C px 101 10.558113 4 C s
Vector 115 Occ=0.000000D+00 E= 4.073424D-01
MO Center= 2.2D-01, 4.3D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.313136 10 C s 219 8.639099 8 C py
335 8.390530 12 C py 217 -5.945999 8 C s
352 -4.873109 13 H s 103 -4.287619 4 C py
334 4.101182 12 C px 162 -3.881220 6 C pz
351 -3.874042 13 H s 130 3.703287 5 C s
Vector 116 Occ=0.000000D+00 E= 4.151386D-01
MO Center= -4.2D-01, -4.2D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.066611 11 C pz 220 -10.416518 8 C pz
372 10.352038 14 N s 161 -9.640851 6 C py
275 -9.466908 10 C s 104 6.420380 4 C pz
217 -6.076334 8 C s 130 6.031563 5 C s
162 -5.750073 6 C pz 131 -5.486795 5 C px
Vector 117 Occ=0.000000D+00 E= 4.204406D-01
MO Center= 9.0D-02, -1.5D-01, 7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.627645 2 N py 14 7.013220 1 O s
72 -6.653861 3 O s 46 -5.884266 2 N pz
372 5.822382 14 N s 133 -5.127451 5 C pz
161 4.882211 6 C py 275 4.760795 10 C s
103 -4.503781 4 C py 304 -4.203789 11 C s
Vector 118 Occ=0.000000D+00 E= 4.252827D-01
MO Center= -1.6D-02, 4.6D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.929917 8 C pz 307 -15.617334 11 C pz
217 10.440777 8 C s 130 -9.732352 5 C s
103 8.434564 4 C py 104 -8.173431 4 C pz
372 -6.473864 14 N s 46 6.035953 2 N pz
159 5.971754 6 C s 45 -5.824540 2 N py
Vector 119 Occ=0.000000D+00 E= 4.276290D-01
MO Center= -1.8D-01, -7.7D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.705577 8 C pz 217 16.087601 8 C s
130 -14.897926 5 C s 160 12.736048 6 C px
132 12.340429 5 C py 162 11.612007 6 C pz
275 -7.937438 10 C s 374 -7.751603 14 N py
159 7.344684 6 C s 219 -7.035114 8 C py
Vector 120 Occ=0.000000D+00 E= 4.368834D-01
MO Center= 8.4D-02, 4.5D-01, 2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.752711 12 C pz 307 -7.181166 11 C pz
219 6.879088 8 C py 104 -6.600535 4 C pz
133 5.320504 5 C pz 300 -5.235205 11 C s
103 -5.164694 4 C py 162 -4.880881 6 C pz
373 4.522426 14 N px 217 -4.394910 8 C s
Vector 121 Occ=0.000000D+00 E= 4.416670D-01
MO Center= 1.9D-01, -1.6D-01, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 7.879103 11 C px 131 -7.048110 5 C px
219 6.817708 8 C py 162 -6.571981 6 C pz
102 6.192540 4 C px 217 -5.539230 8 C s
103 -4.496584 4 C py 218 -4.447090 8 C px
246 4.443518 9 O s 334 -4.280018 12 C px
Vector 122 Occ=0.000000D+00 E= 4.457013D-01
MO Center= -6.5D-01, 3.6D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.843373 11 C pz 220 -11.483265 8 C pz
375 -8.664347 14 N pz 130 8.536843 5 C s
217 -8.081675 8 C s 162 -6.828458 6 C pz
219 6.113349 8 C py 161 -5.462040 6 C py
132 -5.406697 5 C py 103 -5.072599 4 C py
Vector 123 Occ=0.000000D+00 E= 4.491336D-01
MO Center= -1.5D-01, -3.0D-01, 5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.735534 6 C pz 275 11.617111 10 C s
335 10.226538 12 C py 132 10.084629 5 C py
219 9.219752 8 C py 130 -8.985241 5 C s
220 9.024873 8 C pz 306 -8.741328 11 C py
217 8.463047 8 C s 336 -7.272367 12 C pz
Vector 124 Occ=0.000000D+00 E= 4.517349D-01
MO Center= -5.4D-01, -4.9D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.656208 8 C py 132 -6.162471 5 C py
374 5.305840 14 N py 306 -5.079553 11 C py
162 -4.867427 6 C pz 217 -4.643768 8 C s
275 4.209361 10 C s 335 4.123870 12 C py
430 4.087542 16 O s 43 4.021693 2 N s
Vector 125 Occ=0.000000D+00 E= 4.559518D-01
MO Center= -2.4D-01, -2.8D-01, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.349272 5 C py 162 8.731238 6 C pz
161 -6.942133 6 C py 219 -6.380616 8 C py
459 -6.358134 18 H s 217 5.786528 8 C s
374 -5.063124 14 N py 45 4.873632 2 N py
104 -4.875582 4 C pz 131 4.451783 5 C px
Vector 126 Occ=0.000000D+00 E= 4.593056D-01
MO Center= 3.1D-01, 2.8D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -10.439548 8 C py 220 10.158977 8 C pz
217 10.088915 8 C s 374 -9.118814 14 N py
130 -8.568519 5 C s 162 8.166755 6 C pz
430 -7.253212 16 O s 401 7.100636 15 O s
103 6.578440 4 C py 305 -6.608615 11 C px
Vector 127 Occ=0.000000D+00 E= 4.670012D-01
MO Center= -7.9D-01, -3.1D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.637817 6 C pz 132 7.049287 5 C py
160 6.816850 6 C px 246 6.573635 9 O s
43 -6.434961 2 N s 219 5.671008 8 C py
130 -4.780388 5 C s 102 -4.525218 4 C px
188 4.453452 7 O s 275 4.057291 10 C s
Vector 128 Occ=0.000000D+00 E= 4.683266D-01
MO Center= -5.8D-01, -2.2D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.044426 8 C s 220 13.255982 8 C pz
307 -12.099916 11 C pz 162 11.478206 6 C pz
104 -8.811660 4 C pz 132 8.520741 5 C py
130 -8.366385 5 C s 306 -7.059905 11 C py
159 6.904160 6 C s 131 5.802028 5 C px
Vector 129 Occ=0.000000D+00 E= 4.772965D-01
MO Center= 9.3D-04, -9.6D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.693831 6 C pz 46 8.625869 2 N pz
104 -8.447958 4 C pz 160 7.651196 6 C px
132 6.685059 5 C py 14 -6.352943 1 O s
130 -6.291497 5 C s 97 4.305550 4 C s
102 -4.293192 4 C px 44 4.047368 2 N px
Vector 130 Occ=0.000000D+00 E= 4.792414D-01
MO Center= -1.3D-01, 1.6D-01, 3.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.577525 8 C s 130 -12.852294 5 C s
219 -11.600976 8 C py 132 11.046673 5 C py
131 10.455145 5 C px 162 9.816725 6 C pz
160 7.245488 6 C px 220 7.188910 8 C pz
372 7.067312 14 N s 104 -6.761688 4 C pz
Vector 131 Occ=0.000000D+00 E= 4.871433D-01
MO Center= -6.7D-01, -2.2D-01, -9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.367359 14 N s 220 -13.852914 8 C pz
217 -10.985763 8 C s 131 -9.364491 5 C px
307 9.210999 11 C pz 132 -8.833025 5 C py
130 8.220674 5 C s 213 6.120470 8 C s
101 5.775799 4 C s 162 -5.727540 6 C pz
Vector 132 Occ=0.000000D+00 E= 4.911719D-01
MO Center= -2.8D-01, 3.0D-01, -7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -17.736388 14 N s 217 17.305988 8 C s
307 -15.180297 11 C pz 220 14.200899 8 C pz
130 -13.447407 5 C s 132 13.105543 5 C py
162 12.279273 6 C pz 131 11.950075 5 C px
430 10.251356 16 O s 219 -9.940713 8 C py
Vector 133 Occ=0.000000D+00 E= 4.966226D-01
MO Center= 5.1D-01, 2.1D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.180004 8 C s 130 -28.242972 5 C s
131 27.216034 5 C px 162 27.220746 6 C pz
132 25.754581 5 C py 220 22.939575 8 C pz
133 21.658245 5 C pz 104 -19.499022 4 C pz
160 19.506733 6 C px 219 -18.933974 8 C py
Vector 134 Occ=0.000000D+00 E= 5.011283D-01
MO Center= -6.6D-01, -2.5D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.012538 6 C pz 217 11.831726 8 C s
132 10.379515 5 C py 372 -10.076102 14 N s
219 -9.829728 8 C py 336 -8.650756 12 C pz
401 8.144275 15 O s 160 7.466972 6 C px
14 7.375418 1 O s 130 -7.318031 5 C s
center of mass
--------------
x = 0.01260960 y = 0.03579679 z = 0.04326764
moments of inertia (a.u.)
------------------
4505.293386625797 -989.440173596554 -1167.660153287286
-989.440173596554 4135.145225532606 -242.098954247062
-1167.660153287286 -242.098954247062 3000.149546449056
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.261265 1.427130 1.427130 -3.115525
1 0 1 0 -1.084780 3.121928 3.121928 -7.328637
1 0 0 1 -0.870495 -2.113704 -2.113704 3.356912
2 2 0 0 -78.245500 -379.920752 -379.920752 681.596003
2 1 1 0 -8.172563 -265.564446 -265.564446 522.956330
2 1 0 1 -7.777023 -300.836821 -300.836821 593.896619
2 0 2 0 -76.816338 -497.687655 -497.687655 918.558972
2 0 1 1 3.690083 -68.521797 -68.521797 140.733677
2 0 0 2 -93.351436 -771.009478 -771.009478 1448.667521
Line search:
step= 1.00 grad=-9.7D-04 hess= 1.7D-04 energy= -831.894413 mode=downhill
new step= 2.90 predicted energy= -831.895022
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.15696447 0.64389720 3.21201771
2 N 7.0000 1.80786032 1.17642675 2.15345243
3 O 8.0000 2.20707899 2.28215468 1.80526148
4 C 6.0000 0.88577119 0.47630955 1.26250916
5 C 6.0000 0.47068331 -0.78687252 1.61691057
6 C 6.0000 -0.57318063 -1.49776329 0.85588475
7 O 8.0000 -1.91489745 -1.52136257 1.66134779
8 C 6.0000 -0.76398515 -0.90693228 -0.48224129
9 O 8.0000 -1.64266462 -1.49768965 -1.36527200
10 C 6.0000 -1.25963406 -2.76972180 -1.86898891
11 C 6.0000 -0.25158703 0.33687377 -0.79028552
12 C 6.0000 0.52501572 1.11295981 0.07592496
13 H 1.0000 0.90476245 2.07170687 -0.20521053
14 N 7.0000 -0.43936273 0.86487123 -2.14344808
15 O 8.0000 -0.73521451 2.04856040 -2.26040134
16 O 8.0000 -0.24726930 0.12174686 -3.10279007
17 H 1.0000 0.79077417 -1.22588324 2.54422719
18 H 1.0000 -0.42184103 -2.57434660 0.83989215
19 H 1.0000 -2.37419510 -0.71386990 1.40319933
20 H 1.0000 -2.01290929 -3.04620774 -2.60671819
21 H 1.0000 -1.25723320 -3.53469764 -1.08735760
22 H 1.0000 -0.28184538 -2.71818124 -2.34939344
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1026.6655106695
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.3133437245 -9.5333252787 4.2108011160
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57714E-07
Largest S eigenvalue : 6.13133E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.58D-07 1.03D-06 1.78D-06 5.03D-06 6.13D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 983.2
Time prior to 1st pass: 983.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8836344704 -1.86D+03 1.75D-03 7.23D-02 992.9
d= 0,ls=0.0,diis 2 -831.8948170827 -1.12D-02 1.64D-04 1.04D-03 1002.6
d= 0,ls=0.0,diis 3 -831.8947139541 1.03D-04 7.83D-05 2.90D-03 1012.3
d= 0,ls=0.0,diis 4 -831.8949486099 -2.35D-04 2.96D-05 4.34D-04 1022.0
d= 0,ls=0.0,diis 5 -831.8949833892 -3.48D-05 1.25D-05 6.80D-05 1031.6
d= 0,ls=0.0,diis 6 -831.8949899918 -6.60D-06 5.74D-06 5.21D-06 1041.3
d= 0,ls=0.0,diis 7 -831.8949904629 -4.71D-07 2.14D-06 1.34D-06 1051.0
Total DFT energy = -831.894990462909
One electron energy = -3191.903720241038
Coulomb energy = 1439.464835306259
Exchange-Corr. energy = -106.121616197602
Nuclear repulsion energy = 1026.665510669471
Numeric. integr. density = 112.000032855127
Total iterative time = 67.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004223D+01
MO Center= 4.7D-01, -7.4D-01, 1.6D+00, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.557680 5 C s 118 0.446659 5 C s
Vector 16 Occ=2.000000D+00 E=-1.113566D+00
MO Center= -4.7D-01, 9.8D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389560 14 N s 393 0.270981 15 O s
422 0.265191 16 O s 368 0.165839 14 N s
397 0.155253 15 O s 426 0.153338 16 O s
Vector 17 Occ=2.000000D+00 E=-1.105944D+00
MO Center= 2.0D+00, 1.3D+00, 2.3D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390277 2 N s 64 0.275288 3 O s
6 0.258657 1 O s 68 0.161352 3 O s
10 0.151480 1 O s 39 0.151615 2 N s
Vector 18 Occ=2.000000D+00 E=-9.438233D-01
MO Center= -1.2D+00, -9.2D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.434076 9 O s 242 0.277803 9 O s
393 -0.187499 15 O s 422 0.164884 16 O s
Vector 19 Occ=2.000000D+00 E=-9.352099D-01
MO Center= -7.0D-01, 3.5D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.323989 16 O s 393 0.303659 15 O s
238 0.248746 9 O s 426 -0.228333 16 O s
397 0.211993 15 O s 242 0.162558 9 O s
366 0.160008 14 N py
Vector 20 Occ=2.000000D+00 E=-9.296760D-01
MO Center= 2.0D+00, 1.3D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.364152 1 O s 64 -0.349162 3 O s
10 0.270041 1 O s 68 -0.260097 3 O s
37 -0.157623 2 N py
Vector 21 Occ=2.000000D+00 E=-8.507093D-01
MO Center= -1.8D+00, -1.4D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503817 7 O s 184 0.356703 7 O s
176 -0.171211 7 O s 151 0.161957 6 C s
Vector 22 Occ=2.000000D+00 E=-7.513762D-01
MO Center= 2.0D-01, 2.6D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.254219 11 C s 93 0.242248 4 C s
325 0.210761 12 C s
Vector 23 Occ=2.000000D+00 E=-6.974702D-01
MO Center= 4.0D-01, 4.6D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.250123 4 C s 296 -0.237781 11 C s
372 0.161439 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438105D-01
MO Center= -3.0D-01, -6.3D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.274749 6 C s 209 0.200745 8 C s
122 0.169036 5 C s
Vector 25 Occ=2.000000D+00 E=-6.056240D-01
MO Center= -6.2D-01, -1.5D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.347042 10 C s
Vector 26 Occ=2.000000D+00 E=-5.779004D-01
MO Center= 2.2D-01, 4.7D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.290509 12 C s 364 -0.220388 14 N s
Vector 27 Occ=2.000000D+00 E=-5.378496D-01
MO Center= 3.7D-02, -6.9D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.228334 5 C s 209 -0.208664 8 C s
35 -0.192479 2 N s 267 -0.186727 10 C s
238 0.163002 9 O s
Vector 28 Occ=2.000000D+00 E=-4.989756D-01
MO Center= -2.8D-01, -4.5D-01, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246771 6 C s 325 0.164763 12 C s
Vector 29 Occ=2.000000D+00 E=-4.614154D-01
MO Center= 2.0D-01, 5.8D-01, -7.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.206487 16 O s 364 0.196873 14 N s
422 -0.194039 16 O s 397 -0.171043 15 O s
393 -0.164736 15 O s 10 0.157689 1 O s
35 -0.151353 2 N s
Vector 30 Occ=2.000000D+00 E=-4.458492D-01
MO Center= 8.8D-01, 9.0D-01, 5.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.185675 1 O s 68 0.175841 3 O s
6 0.170957 1 O s 64 0.158112 3 O s
35 -0.154294 2 N s
Vector 31 Occ=2.000000D+00 E=-4.208553D-01
MO Center= -3.2D-01, 4.8D-01, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.262221 14 N px 361 0.173055 14 N px
369 0.164058 14 N px
Vector 32 Occ=2.000000D+00 E=-4.117108D-01
MO Center= 1.9D+00, 1.2D+00, 2.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.259217 2 N px 32 0.169887 2 N px
40 0.165431 2 N px 38 -0.161493 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.056422D-01
MO Center= -4.8D-01, -6.6D-01, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.140381 9 O pz 240 0.132237 9 O py
Vector 34 Occ=2.000000D+00 E=-4.032803D-01
MO Center= -1.2D-01, 9.0D-01, -1.6D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.212582 15 O s 426 -0.195080 16 O s
366 -0.184212 14 N py 395 0.184530 15 O py
393 0.176527 15 O s 425 0.166723 16 O pz
422 -0.158708 16 O s
Vector 35 Occ=2.000000D+00 E=-3.941863D-01
MO Center= 1.5D+00, 1.2D+00, 1.4D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.228592 1 O s 68 -0.211762 3 O s
6 0.183592 1 O s 9 0.178005 1 O pz
66 -0.173206 3 O py 37 0.169653 2 N py
64 -0.168877 3 O s 38 -0.154933 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.874801D-01
MO Center= -8.1D-02, -3.0D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.169691 4 C s
Vector 37 Occ=2.000000D+00 E=-3.618290D-01
MO Center= -5.8D-01, -7.6D-01, -1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.119430 4 C s
Vector 38 Occ=2.000000D+00 E=-3.549676D-01
MO Center= -1.3D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.158765 9 O px 269 0.151158 10 C py
Vector 39 Occ=2.000000D+00 E=-3.497722D-01
MO Center= -5.6D-01, -9.0D-01, -1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.151524 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.213257D-01
MO Center= -4.4D-01, -1.1D+00, -4.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.168599 10 C pz
Vector 41 Occ=2.000000D+00 E=-3.011964D-01
MO Center= -7.3D-01, -1.6D+00, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.185220 6 C py 181 0.163327 7 O px
457 -0.154947 18 H s
Vector 42 Occ=2.000000D+00 E=-2.966880D-01
MO Center= -1.9D-01, -2.2D-01, 3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.162191 12 C py
Vector 43 Occ=2.000000D+00 E=-2.676462D-01
MO Center= 2.0D-01, -4.5D-01, 9.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.188176 5 C pz 447 0.169700 17 H s
Vector 44 Occ=2.000000D+00 E=-2.493627D-01
MO Center= -1.1D+00, -1.5D+00, -6.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.190134 9 O px 243 0.160893 9 O px
Vector 45 Occ=2.000000D+00 E=-2.290994D-01
MO Center= -1.2D+00, -1.2D+00, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.188481 7 O py 239 0.179368 9 O px
243 0.163609 9 O px 184 -0.153813 7 O s
186 0.154155 7 O py
Vector 46 Occ=2.000000D+00 E=-2.198973D-01
MO Center= -3.3D-01, 5.3D-02, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.144804 11 C px 326 0.134365 12 C px
Vector 47 Occ=2.000000D+00 E=-2.057111D-01
MO Center= -4.2D-01, 5.1D-01, -2.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.195497 15 O px 398 0.173897 15 O px
425 0.162661 16 O pz 424 -0.160099 16 O py
396 0.158462 15 O pz 428 -0.154429 16 O py
423 -0.153299 16 O px
Vector 48 Occ=2.000000D+00 E=-1.992099D-01
MO Center= 3.2D-02, 8.8D-01, -1.4D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.251711 16 O px 427 0.230528 16 O px
307 -0.223329 11 C pz 394 -0.210102 15 O px
372 -0.201971 14 N s 398 -0.194975 15 O px
419 0.173158 16 O px
Vector 49 Occ=2.000000D+00 E=-1.962690D-01
MO Center= 2.1D+00, 1.4D+00, 2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.256565 3 O px 7 -0.233005 1 O px
69 0.234086 3 O px 11 -0.212705 1 O px
61 0.176384 3 O px 220 -0.169087 8 C pz
217 -0.162347 8 C s 3 -0.159871 1 O px
9 0.155098 1 O pz
Vector 50 Occ=2.000000D+00 E=-1.937347D-01
MO Center= 1.3D+00, 1.3D+00, 1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.204629 3 O pz 71 0.195536 3 O pz
43 0.160240 2 N s 7 0.156197 1 O px
Vector 51 Occ=2.000000D+00 E=-1.827655D-01
MO Center= -2.6D-01, 9.5D-01, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.300453 15 O pz 400 0.283204 15 O pz
392 0.208173 15 O pz 424 0.200992 16 O py
428 0.174158 16 O py
Vector 52 Occ=2.000000D+00 E=-1.735083D-01
MO Center= 1.6D+00, 1.0D+00, 1.7D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.265935 1 O py 67 -0.244407 3 O pz
12 0.243073 1 O py 71 -0.224100 3 O pz
132 -0.219371 5 C py 217 -0.206827 8 C s
162 -0.189933 6 C pz 4 0.185648 1 O py
131 -0.180097 5 C px 63 -0.169930 3 O pz
Vector 53 Occ=2.000000D+00 E=-1.647420D-01
MO Center= -7.2D-01, -9.2D-01, -8.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.253753 9 O pz 245 0.243630 9 O pz
215 0.175589 8 C py 237 0.176261 9 O pz
240 -0.166235 9 O py 244 -0.161483 9 O py
Vector 54 Occ=2.000000D+00 E=-1.517356D-01
MO Center= -1.3D+00, -1.1D+00, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.259085 7 O pz 187 0.251481 7 O pz
162 0.214130 6 C pz 182 0.189761 7 O py
130 -0.180270 5 C s 179 0.180125 7 O pz
132 0.178450 5 C py 186 0.175957 7 O py
217 0.162615 8 C s 220 0.157603 8 C pz
Vector 55 Occ=2.000000D+00 E=-1.310444D-01
MO Center= -3.0D-01, -2.3D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 -0.164034 11 C px 162 0.160235 6 C pz
187 0.154220 7 O pz 183 0.150770 7 O pz
Vector 56 Occ=2.000000D+00 E=-4.379800D-02
MO Center= -1.6D-01, -4.2D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.179240 12 C px 127 0.172520 5 C px
330 -0.170680 12 C px 210 0.166314 8 C px
372 -0.165442 14 N s 300 0.162137 11 C s
214 0.155120 8 C px 123 0.153523 5 C px
Vector 57 Occ=0.000000D+00 E= 3.194902D-02
MO Center= 1.3D+00, 7.7D-01, 1.6D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.264357 2 N px 161 -0.244599 6 C py
36 0.227801 2 N px 275 -0.183259 10 C s
69 -0.180863 3 O px 459 -0.179947 18 H s
11 -0.170490 1 O px 42 -0.163711 2 N pz
65 -0.164203 3 O px 155 0.160836 6 C s
Vector 58 Occ=0.000000D+00 E= 3.576232D-02
MO Center= -1.4D-01, 9.5D-01, -1.7D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.375073 14 N px 217 -0.320578 8 C s
365 0.318202 14 N px 130 0.302228 5 C s
220 -0.302193 8 C pz 219 0.280650 8 C py
352 -0.259529 13 H s 427 -0.247746 16 O px
398 -0.243690 15 O px 335 0.226625 12 C py
Vector 59 Occ=0.000000D+00 E= 8.154449D-02
MO Center= -1.3D+00, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.260599 10 C s 219 2.179555 8 C py
479 -2.002540 20 H s 489 -1.976275 21 H s
161 -1.426160 6 C py 217 -1.426476 8 C s
499 -1.287847 22 H s 130 1.103145 5 C s
162 -1.032383 6 C pz 103 -0.897555 4 C py
Vector 60 Occ=0.000000D+00 E= 1.043611D-01
MO Center= -3.1D-01, -2.6D+00, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.576921 18 H s 161 3.051886 6 C py
479 -2.976096 20 H s 449 2.957204 17 H s
133 -2.050530 5 C pz 130 -2.007129 5 C s
103 1.566011 4 C py 219 -1.460524 8 C py
43 -1.396499 2 N s 102 1.397084 4 C px
Vector 61 Occ=0.000000D+00 E= 1.092697D-01
MO Center= -2.2D+00, -6.8D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.785399 6 C py 459 2.541552 18 H s
219 -2.434173 8 C py 217 2.386549 8 C s
275 -2.088401 10 C s 479 -1.957971 20 H s
469 -1.893136 19 H s 352 -1.877630 13 H s
162 1.263390 6 C pz 489 1.194990 21 H s
Vector 62 Occ=0.000000D+00 E= 1.178168D-01
MO Center= 4.7D-01, -4.2D-01, -1.2D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.818068 13 H s 335 -4.060969 12 C py
499 3.013779 22 H s 219 -2.421824 8 C py
43 -2.020463 2 N s 275 -1.859154 10 C s
489 -1.854221 21 H s 307 -1.826385 11 C pz
220 1.633423 8 C pz 306 1.453967 11 C py
Vector 63 Occ=0.000000D+00 E= 1.260711D-01
MO Center= -7.5D-01, -2.3D+00, 7.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.296324 8 C s 133 5.725934 5 C pz
449 -5.606322 17 H s 131 4.997403 5 C px
219 -4.543773 8 C py 479 -4.060370 20 H s
162 3.996171 6 C pz 160 3.698671 6 C px
104 -3.678492 4 C pz 130 -3.378727 5 C s
Vector 64 Occ=0.000000D+00 E= 1.287092D-01
MO Center= 5.2D-01, -4.2D-01, -1.1D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 5.255183 13 H s 335 -3.832288 12 C py
499 -3.480727 22 H s 489 3.055169 21 H s
219 -2.851756 8 C py 449 -2.550545 17 H s
133 2.299007 5 C pz 217 1.902697 8 C s
162 1.822862 6 C pz 334 -1.828803 12 C px
Vector 65 Occ=0.000000D+00 E= 1.358455D-01
MO Center= -2.4D-01, -5.9D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.291697 18 H s 161 3.174127 6 C py
372 -2.044700 14 N s 307 -1.855560 11 C pz
219 -1.804105 8 C py 275 1.765473 10 C s
335 -1.528272 12 C py 352 1.424394 13 H s
104 -1.260100 4 C pz 306 1.194967 11 C py
Vector 66 Occ=0.000000D+00 E= 1.392524D-01
MO Center= -1.8D-01, -1.7D+00, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.685183 18 H s 449 -3.982210 17 H s
307 -3.585599 11 C pz 161 3.478014 6 C py
275 3.369121 10 C s 133 3.068011 5 C pz
104 -2.497344 4 C pz 220 2.467740 8 C pz
489 -2.312356 21 H s 372 -2.291266 14 N s
Vector 67 Occ=0.000000D+00 E= 1.578439D-01
MO Center= 7.4D-01, -6.5D-02, 7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.480036 2 N s 104 -6.312285 4 C pz
102 -4.066168 4 C px 130 -3.886281 5 C s
132 3.186922 5 C py 219 -2.935723 8 C py
307 -2.874973 11 C pz 101 -2.788517 4 C s
217 2.366814 8 C s 131 2.269555 5 C px
Vector 68 Occ=0.000000D+00 E= 1.656590D-01
MO Center= -4.8D-01, -2.3D+00, -3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 8.049820 18 H s 217 -7.288433 8 C s
220 -7.224000 8 C pz 489 -6.316976 21 H s
162 -6.095201 6 C pz 132 -5.953607 5 C py
130 5.354010 5 C s 307 5.161720 11 C pz
159 -5.085985 6 C s 449 -4.588271 17 H s
Vector 69 Occ=0.000000D+00 E= 1.702933D-01
MO Center= -6.6D-01, -6.3D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 4.231130 11 C pz 372 4.017994 14 N s
160 -3.282142 6 C px 217 -3.239091 8 C s
219 3.026733 8 C py 275 2.867890 10 C s
104 2.611461 4 C pz 132 -2.209377 5 C py
449 -2.103146 17 H s 130 1.972757 5 C s
Vector 70 Occ=0.000000D+00 E= 1.810103D-01
MO Center= -5.8D-01, -1.9D-01, -5.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.097517 5 C s 352 -2.570621 13 H s
499 -2.442321 22 H s 43 -2.126994 2 N s
162 -2.116410 6 C pz 101 2.103841 4 C s
219 2.111814 8 C py 307 -2.009044 11 C pz
430 -1.942215 16 O s 333 1.706484 12 C s
Vector 71 Occ=0.000000D+00 E= 1.862839D-01
MO Center= 6.0D-01, -5.6D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.123178 6 C py 307 -5.940841 11 C pz
219 -5.782857 8 C py 459 5.584395 18 H s
217 5.035107 8 C s 43 -4.509352 2 N s
372 -4.334114 14 N s 103 4.276034 4 C py
306 3.399915 11 C py 275 -3.353682 10 C s
Vector 72 Occ=0.000000D+00 E= 1.921016D-01
MO Center= -5.0D-01, 1.1D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.457247 10 C s 220 4.263466 8 C pz
372 3.278660 14 N s 161 -3.258286 6 C py
219 3.211993 8 C py 218 2.762801 8 C px
133 2.430118 5 C pz 131 2.210602 5 C px
449 -2.217743 17 H s 334 1.978437 12 C px
Vector 73 Occ=0.000000D+00 E= 1.977854D-01
MO Center= -2.1D-01, -8.5D-01, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.340272 10 C s 43 -6.426955 2 N s
372 -4.856905 14 N s 219 4.130738 8 C py
161 -3.289916 6 C py 489 -3.233815 21 H s
218 3.101154 8 C px 14 2.904336 1 O s
104 2.864776 4 C pz 459 -2.772767 18 H s
Vector 74 Occ=0.000000D+00 E= 2.004665D-01
MO Center= -4.7D-01, -2.1D+00, 2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.196966 10 C s 43 5.561835 2 N s
161 -4.428630 6 C py 219 4.167698 8 C py
489 -4.113971 21 H s 103 -3.341406 4 C py
459 -3.167679 18 H s 130 3.124674 5 C s
14 -2.695921 1 O s 162 -2.521093 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.050601D-01
MO Center= -1.0D+00, -9.8D-01, -5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.670877 8 C py 275 6.978687 10 C s
217 -4.634322 8 C s 278 4.261625 10 C pz
479 4.248794 20 H s 220 3.781855 8 C pz
305 3.778845 11 C px 401 -3.339602 15 O s
277 2.901557 10 C py 246 2.765980 9 O s
Vector 76 Occ=0.000000D+00 E= 2.125666D-01
MO Center= -1.5D-01, -1.2D+00, -5.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.237303 10 C s 217 5.833674 8 C s
43 4.399515 2 N s 499 4.065091 22 H s
449 -4.005353 17 H s 162 3.971643 6 C pz
489 -3.844956 21 H s 133 3.492156 5 C pz
131 2.954266 5 C px 104 -2.895221 4 C pz
Vector 77 Occ=0.000000D+00 E= 2.144966D-01
MO Center= -6.1D-01, -1.2D+00, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.836589 18 H s 479 -4.783749 20 H s
220 -4.532260 8 C pz 162 -4.345489 6 C pz
161 4.293912 6 C py 132 -4.187334 5 C py
276 -4.140518 10 C px 160 -3.959165 6 C px
489 -3.533982 21 H s 43 -3.507764 2 N s
Vector 78 Occ=0.000000D+00 E= 2.235804D-01
MO Center= 2.5D-01, -1.6D+00, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.174576 10 C s 133 -5.552215 5 C pz
449 4.718451 17 H s 131 -4.300396 5 C px
489 -4.135734 21 H s 459 4.063058 18 H s
220 -4.010262 8 C pz 217 -3.300003 8 C s
499 -2.902791 22 H s 159 -2.686118 6 C s
Vector 79 Occ=0.000000D+00 E= 2.272885D-01
MO Center= -4.7D-01, -8.4D-01, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.326579 10 C s 459 5.551722 18 H s
161 4.889534 6 C py 401 3.895829 15 O s
219 3.332832 8 C py 372 -3.333820 14 N s
352 -2.798784 13 H s 430 -2.708634 16 O s
160 2.634435 6 C px 374 -2.471842 14 N py
Vector 80 Occ=0.000000D+00 E= 2.323706D-01
MO Center= 9.2D-01, 9.0D-01, 5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.386783 12 C py 352 -6.843953 13 H s
133 -5.071133 5 C pz 459 4.598219 18 H s
336 -3.685156 12 C pz 14 -3.336584 1 O s
449 3.008900 17 H s 161 2.755246 6 C py
72 2.672447 3 O s 307 2.641435 11 C pz
Vector 81 Occ=0.000000D+00 E= 2.335648D-01
MO Center= 5.3D-01, 6.8D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.739764 12 C py 352 -5.990547 13 H s
219 4.548134 8 C py 218 4.300502 8 C px
130 4.107102 5 C s 275 3.981262 10 C s
334 3.994234 12 C px 103 -3.795554 4 C py
217 -3.509243 8 C s 131 -2.911860 5 C px
Vector 82 Occ=0.000000D+00 E= 2.377803D-01
MO Center= -7.8D-01, -3.8D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.950174 14 N s 307 10.174330 11 C pz
401 -6.509580 15 O s 220 -5.689139 8 C pz
104 5.224305 4 C pz 336 -4.687829 12 C pz
219 -4.398279 8 C py 161 4.374381 6 C py
306 -4.114010 11 C py 305 3.843372 11 C px
Vector 83 Occ=0.000000D+00 E= 2.387267D-01
MO Center= 4.6D-02, -4.7D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.290891 2 N s 104 -7.347735 4 C pz
220 7.097237 8 C pz 131 6.402245 5 C px
218 6.164352 8 C px 307 -5.910113 11 C pz
217 5.371019 8 C s 133 5.173570 5 C pz
161 5.084095 6 C py 14 -4.832901 1 O s
Vector 84 Occ=0.000000D+00 E= 2.437874D-01
MO Center= -8.6D-01, -1.6D+00, -5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.158728 8 C s 219 -14.622088 8 C py
130 -12.514310 5 C s 160 11.645547 6 C px
132 10.581728 5 C py 162 10.288573 6 C pz
133 9.151612 5 C pz 104 -9.075341 4 C pz
220 8.639843 8 C pz 131 8.228457 5 C px
Vector 85 Occ=0.000000D+00 E= 2.513953D-01
MO Center= -8.4D-01, -2.7D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -4.509014 10 C s 133 4.241049 5 C pz
217 4.234728 8 C s 449 -4.117324 17 H s
430 3.775667 16 O s 372 -3.276754 14 N s
374 3.261057 14 N py 161 -3.109738 6 C py
333 2.961080 12 C s 218 -2.933760 8 C px
Vector 86 Occ=0.000000D+00 E= 2.570438D-01
MO Center= 5.3D-02, -1.5D+00, -8.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.377724 6 C pz 130 -10.879129 5 C s
275 10.824362 10 C s 220 10.652290 8 C pz
131 8.413067 5 C px 217 8.436736 8 C s
160 8.217825 6 C px 104 -7.110415 4 C pz
133 7.130389 5 C pz 101 -6.559428 4 C s
Vector 87 Occ=0.000000D+00 E= 2.616810D-01
MO Center= -1.9D-02, 2.4D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.319730 8 C s 102 6.887604 4 C px
218 -6.805492 8 C px 306 -6.670398 11 C py
334 -6.606405 12 C px 160 5.646735 6 C px
43 -5.598045 2 N s 162 5.587305 6 C pz
305 5.566796 11 C px 130 -5.229253 5 C s
Vector 88 Occ=0.000000D+00 E= 2.678856D-01
MO Center= -1.9D-01, -8.1D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 16.038753 6 C pz 217 11.940816 8 C s
130 -10.112730 5 C s 305 -8.765008 11 C px
132 8.604702 5 C py 459 -8.502973 18 H s
131 8.433645 5 C px 307 8.231477 11 C pz
336 -7.968814 12 C pz 103 7.075880 4 C py
Vector 89 Occ=0.000000D+00 E= 2.704579D-01
MO Center= 1.2D-02, -2.0D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.731595 14 N s 307 9.603977 11 C pz
430 -6.444083 16 O s 459 5.717250 18 H s
489 -5.444073 21 H s 220 -5.026854 8 C pz
102 4.627005 4 C px 335 4.438807 12 C py
131 -4.385327 5 C px 162 -4.356239 6 C pz
Vector 90 Occ=0.000000D+00 E= 2.728415D-01
MO Center= 2.3D-01, -1.5D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -12.674225 4 C pz 43 11.711766 2 N s
132 9.723150 5 C py 131 9.507812 5 C px
307 -9.431634 11 C pz 217 9.063450 8 C s
220 8.848192 8 C pz 133 8.249201 5 C pz
130 -6.985048 5 C s 162 6.939750 6 C pz
Vector 91 Occ=0.000000D+00 E= 2.768818D-01
MO Center= 7.3D-02, -8.9D-01, -5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.735685 8 C pz 217 15.441543 8 C s
162 14.383464 6 C pz 130 -13.795702 5 C s
131 11.553187 5 C px 132 10.301141 5 C py
103 9.415808 4 C py 307 -8.444124 11 C pz
160 8.401948 6 C px 101 -8.271137 4 C s
Vector 92 Occ=0.000000D+00 E= 2.841014D-01
MO Center= 5.6D-01, 4.0D-01, 9.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.072896 6 C pz 132 9.972852 5 C py
372 -8.942937 14 N s 72 -8.283142 3 O s
336 -7.873204 12 C pz 45 7.741085 2 N py
217 6.046421 8 C s 160 5.955306 6 C px
131 5.274113 5 C px 401 4.943947 15 O s
Vector 93 Occ=0.000000D+00 E= 2.864843D-01
MO Center= 6.4D-01, 1.5D-01, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.235381 2 N s 372 9.626395 14 N s
161 -8.138826 6 C py 306 -7.183548 11 C py
307 7.159255 11 C pz 102 -6.105714 4 C px
459 -6.071164 18 H s 335 5.836260 12 C py
219 5.384367 8 C py 104 -4.700263 4 C pz
Vector 94 Occ=0.000000D+00 E= 2.931019D-01
MO Center= 3.5D-01, -8.4D-01, 9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.485280 5 C py 217 19.456366 8 C s
162 17.704805 6 C pz 131 16.257779 5 C px
130 -15.576839 5 C s 160 11.988072 6 C px
220 11.070953 8 C pz 306 -10.024468 11 C py
101 -9.653231 4 C s 336 -9.129102 12 C pz
Vector 95 Occ=0.000000D+00 E= 2.973789D-01
MO Center= -5.4D-01, -1.1D+00, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.801286 8 C py 43 -5.549440 2 N s
306 -5.409848 11 C py 374 4.871455 14 N py
72 4.611029 3 O s 220 3.893060 8 C pz
45 -3.835118 2 N py 430 3.646533 16 O s
307 -3.454743 11 C pz 401 -3.422464 15 O s
Vector 96 Occ=0.000000D+00 E= 3.033983D-01
MO Center= 9.5D-03, 3.6D-01, 8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.718258 2 N s 104 -8.410051 4 C pz
102 -8.346376 4 C px 372 7.981764 14 N s
162 7.601648 6 C pz 130 -7.272110 5 C s
219 -7.213406 8 C py 132 5.504202 5 C py
131 5.137762 5 C px 220 -4.427638 8 C pz
Vector 97 Occ=0.000000D+00 E= 3.091616D-01
MO Center= -3.5D-01, -2.7D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.056623 8 C s 307 17.909866 11 C pz
104 17.689321 4 C pz 219 16.637320 8 C py
43 -15.320244 2 N s 162 -15.139488 6 C pz
130 14.300313 5 C s 131 -13.579877 5 C px
220 -13.548782 8 C pz 132 -11.763995 5 C py
Vector 98 Occ=0.000000D+00 E= 3.149289D-01
MO Center= 2.4D-01, -9.0D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.916593 8 C pz 132 8.064148 5 C py
307 -8.083769 11 C pz 372 -8.088773 14 N s
217 7.682917 8 C s 160 7.377040 6 C px
130 -5.573001 5 C s 159 5.543463 6 C s
459 -5.171159 18 H s 162 4.616631 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.196597D-01
MO Center= 4.3D-01, 3.9D-01, 9.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.669847 6 C pz 130 -12.887351 5 C s
217 12.179141 8 C s 131 10.870494 5 C px
132 10.601138 5 C py 336 -9.324220 12 C pz
307 8.912385 11 C pz 372 8.540223 14 N s
160 7.308529 6 C px 219 -6.914448 8 C py
Vector 100 Occ=0.000000D+00 E= 3.275499D-01
MO Center= -2.6D-01, 8.4D-03, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 18.312408 14 N s 307 16.862238 11 C pz
220 -13.621111 8 C pz 217 -11.304077 8 C s
162 -8.999299 6 C pz 104 8.441377 4 C pz
159 -7.806093 6 C s 130 7.496516 5 C s
132 -7.093357 5 C py 219 6.543692 8 C py
Vector 101 Occ=0.000000D+00 E= 3.326745D-01
MO Center= 2.3D-01, -1.3D-02, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.912393 8 C pz 275 12.806897 10 C s
43 -11.414366 2 N s 217 10.830467 8 C s
130 -9.624594 5 C s 162 8.760505 6 C pz
103 8.631285 4 C py 131 7.726078 5 C px
132 7.330939 5 C py 159 7.106747 6 C s
Vector 102 Occ=0.000000D+00 E= 3.437201D-01
MO Center= 4.1D-02, 1.8D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.846952 8 C s 162 17.614738 6 C pz
219 -15.999052 8 C py 131 13.532679 5 C px
130 -12.739971 5 C s 132 12.115060 5 C py
336 -10.529749 12 C pz 103 9.532742 4 C py
160 7.549429 6 C px 159 6.776142 6 C s
Vector 103 Occ=0.000000D+00 E= 3.445326D-01
MO Center= 4.4D-01, -1.2D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.375440 8 C s 219 -13.761155 8 C py
132 12.417691 5 C py 162 9.787114 6 C pz
160 8.993205 6 C px 131 8.716251 5 C px
275 -8.410777 10 C s 43 -7.923786 2 N s
130 -7.418999 5 C s 104 -7.114644 4 C pz
Vector 104 Occ=0.000000D+00 E= 3.505634D-01
MO Center= -1.8D-01, -7.5D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -11.288888 8 C pz 130 10.749269 5 C s
372 -8.582065 14 N s 104 7.133805 4 C pz
160 -6.794148 6 C px 132 -6.683640 5 C py
162 -6.669131 6 C pz 101 6.559696 4 C s
217 -6.093726 8 C s 43 -5.248105 2 N s
Vector 105 Occ=0.000000D+00 E= 3.534941D-01
MO Center= -6.4D-01, -7.9D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.899722 8 C s 219 -14.078967 8 C py
162 11.401831 6 C pz 103 10.050660 4 C py
130 -10.047671 5 C s 275 -9.744347 10 C s
43 -8.793688 2 N s 372 8.567358 14 N s
160 7.025950 6 C px 161 7.037709 6 C py
Vector 106 Occ=0.000000D+00 E= 3.649744D-01
MO Center= 7.4D-02, -2.5D-01, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.690614 8 C s 219 -12.156266 8 C py
372 -10.725890 14 N s 132 10.601399 5 C py
162 9.700799 6 C pz 130 -9.438373 5 C s
131 7.967780 5 C px 159 7.146334 6 C s
160 7.007504 6 C px 336 -6.635688 12 C pz
Vector 107 Occ=0.000000D+00 E= 3.714674D-01
MO Center= 3.3D-01, -2.3D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.614407 8 C pz 132 15.237617 5 C py
217 13.693850 8 C s 130 -11.691695 5 C s
131 11.548060 5 C px 307 -11.405632 11 C pz
104 -9.915990 4 C pz 160 9.417391 6 C px
162 8.459516 6 C pz 101 -8.151906 4 C s
Vector 108 Occ=0.000000D+00 E= 3.785876D-01
MO Center= 1.3D-01, -5.0D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.315259 8 C s 133 10.827252 5 C pz
130 -10.588243 5 C s 131 9.879785 5 C px
219 -9.909480 8 C py 336 -9.891633 12 C pz
162 8.772420 6 C pz 220 8.594581 8 C pz
160 7.308124 6 C px 101 -6.684354 4 C s
Vector 109 Occ=0.000000D+00 E= 3.841190D-01
MO Center= -4.3D-01, -1.0D+00, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.919679 10 C s 219 13.752505 8 C py
217 -6.267071 8 C s 305 6.248891 11 C px
161 -5.753591 6 C py 104 5.599117 4 C pz
43 -4.441473 2 N s 220 4.052138 8 C pz
372 -3.896984 14 N s 459 -3.456284 18 H s
Vector 110 Occ=0.000000D+00 E= 3.879073D-01
MO Center= 6.6D-01, 9.5D-02, 9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.050758 8 C s 131 12.405545 5 C px
132 10.846115 5 C py 220 10.448545 8 C pz
162 8.878567 6 C pz 133 7.757070 5 C pz
306 -7.649275 11 C py 159 6.812749 6 C s
160 6.806977 6 C px 161 -6.468751 6 C py
Vector 111 Occ=0.000000D+00 E= 3.916543D-01
MO Center= -3.5D-02, 3.6D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.463731 8 C s 220 -15.889919 8 C pz
130 15.083470 5 C s 162 -13.931633 6 C pz
131 -11.136465 5 C px 132 -11.008794 5 C py
160 -10.194343 6 C px 101 8.382914 4 C s
103 -8.344472 4 C py 334 8.194031 12 C px
Vector 112 Occ=0.000000D+00 E= 3.980746D-01
MO Center= 1.7D-01, 7.7D-02, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.005306 10 C s 220 6.314660 8 C pz
335 -4.227775 12 C py 372 -4.184459 14 N s
334 -3.954373 12 C px 160 3.626198 6 C px
307 -3.410539 11 C pz 46 -3.144728 2 N pz
130 -2.936343 5 C s 352 2.717507 13 H s
Vector 113 Occ=0.000000D+00 E= 3.996891D-01
MO Center= 1.2D-01, 1.2D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -20.692736 8 C pz 130 20.452281 5 C s
217 -18.334097 8 C s 131 -16.025503 5 C px
162 -15.497843 6 C pz 104 14.117706 4 C pz
219 14.071726 8 C py 101 12.970982 4 C s
132 -12.494084 5 C py 307 10.546254 11 C pz
Vector 114 Occ=0.000000D+00 E= 4.029132D-01
MO Center= -6.0D-01, -2.1D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -25.170401 8 C s 162 -23.797812 6 C pz
130 23.049219 5 C s 132 -20.116498 5 C py
160 -18.479666 6 C px 220 -16.922955 8 C pz
131 -15.790496 5 C px 219 15.750564 8 C py
104 12.579961 4 C pz 101 11.547115 4 C s
Vector 115 Occ=0.000000D+00 E= 4.086207D-01
MO Center= 1.5D-01, 4.4D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.058458 10 C s 335 8.762476 12 C py
219 7.148100 8 C py 352 -5.333900 13 H s
351 -4.045794 13 H s 334 3.459961 12 C px
14 -3.353682 1 O s 306 -3.318340 11 C py
46 3.276112 2 N pz 213 -3.224467 8 C s
Vector 116 Occ=0.000000D+00 E= 4.152458D-01
MO Center= -4.5D-01, -4.9D-01, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.936972 11 C pz 220 -12.715994 8 C pz
161 -11.496315 6 C py 372 8.935284 14 N s
275 -7.572484 10 C s 104 6.403459 4 C pz
130 6.199846 5 C s 217 -6.063810 8 C s
459 -5.882616 18 H s 131 -5.599047 5 C px
Vector 117 Occ=0.000000D+00 E= 4.222806D-01
MO Center= 1.4D-01, 1.4D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.380502 2 N py 372 8.075086 14 N s
14 7.480149 1 O s 72 -7.201686 3 O s
46 -6.406898 2 N pz 103 -5.603201 4 C py
133 -5.098831 5 C pz 304 -4.646459 11 C s
336 -4.446780 12 C pz 132 4.247122 5 C py
Vector 118 Occ=0.000000D+00 E= 4.267336D-01
MO Center= 3.1D-01, 5.5D-02, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.514944 12 C pz 307 -7.737767 11 C pz
275 7.575250 10 C s 372 -6.717891 14 N s
104 -6.681821 4 C pz 133 5.659655 5 C pz
46 5.250974 2 N pz 218 4.988757 8 C px
132 -4.882137 5 C py 374 3.967563 14 N py
Vector 119 Occ=0.000000D+00 E= 4.312675D-01
MO Center= -5.7D-01, -1.2D-01, -8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 23.921921 8 C pz 307 -16.015828 11 C pz
130 -11.528785 5 C s 217 10.933327 8 C s
160 9.202797 6 C px 374 -9.062146 14 N py
132 8.774399 5 C py 159 8.528419 6 C s
101 -8.075390 4 C s 162 6.308329 6 C pz
Vector 120 Occ=0.000000D+00 E= 4.375957D-01
MO Center= 5.7D-02, 1.4D-01, 1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -10.153455 12 C pz 217 10.060147 8 C s
219 -8.686099 8 C py 103 8.380453 4 C py
162 7.965832 6 C pz 130 -6.969778 5 C s
213 -4.839850 8 C s 220 4.771865 8 C pz
373 -4.551546 14 N px 104 4.496045 4 C pz
Vector 121 Occ=0.000000D+00 E= 4.417933D-01
MO Center= 3.5D-01, -6.8D-02, 5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.443639 5 C px 305 -7.092014 11 C px
162 6.535873 6 C pz 102 -6.102605 4 C px
217 5.717909 8 C s 103 5.435022 4 C py
219 -5.061502 8 C py 218 4.137821 8 C px
307 -4.054807 11 C pz 45 -3.856943 2 N py
Vector 122 Occ=0.000000D+00 E= 4.466604D-01
MO Center= -7.5D-01, -3.1D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.238397 6 C pz 132 8.646711 5 C py
220 8.572758 8 C pz 335 8.081668 12 C py
307 -7.846111 11 C pz 275 7.300837 10 C s
130 -7.183574 5 C s 372 -7.195095 14 N s
218 6.461384 8 C px 217 6.172213 8 C s
Vector 123 Occ=0.000000D+00 E= 4.498013D-01
MO Center= -8.0D-01, -8.1D-01, -6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.320034 5 C py 307 6.294852 11 C pz
375 -5.931521 14 N pz 162 5.891267 6 C pz
275 5.783289 10 C s 336 -5.512595 12 C pz
45 4.702091 2 N py 161 -4.619347 6 C py
133 -3.920541 5 C pz 103 -3.603129 4 C py
Vector 124 Occ=0.000000D+00 E= 4.517858D-01
MO Center= -2.5D-01, 3.3D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 18.593434 8 C py 275 10.426437 10 C s
306 -9.104587 11 C py 217 -7.911913 8 C s
132 -7.059542 5 C py 307 6.798361 11 C pz
104 6.554467 4 C pz 335 6.555257 12 C py
43 6.193312 2 N s 374 6.195024 14 N py
Vector 125 Occ=0.000000D+00 E= 4.556439D-01
MO Center= -5.2D-01, -3.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.165531 6 C py 459 7.065138 18 H s
132 -6.148398 5 C py 162 -5.668713 6 C pz
97 -4.306607 4 C s 45 -4.239652 2 N py
300 3.906559 11 C s 374 3.790226 14 N py
159 -3.085108 6 C s 131 -3.054712 5 C px
Vector 126 Occ=0.000000D+00 E= 4.610838D-01
MO Center= 3.6D-01, 1.2D-02, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.164264 8 C s 220 8.898773 8 C pz
374 -8.200535 14 N py 219 -7.735835 8 C py
430 -7.139212 16 O s 305 -6.663168 11 C px
401 6.652911 15 O s 162 6.518806 6 C pz
159 6.356200 6 C s 103 5.867673 4 C py
Vector 127 Occ=0.000000D+00 E= 4.663968D-01
MO Center= -7.5D-01, -3.3D-02, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.567301 2 N s 162 -7.392981 6 C pz
132 -6.527033 5 C py 160 -6.291081 6 C px
246 -6.077291 9 O s 102 4.526036 4 C px
188 -4.447794 7 O s 130 4.331280 5 C s
131 -4.147017 5 C px 14 -3.744505 1 O s
Vector 128 Occ=0.000000D+00 E= 4.690161D-01
MO Center= -9.5D-02, -6.7D-02, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.567381 8 C pz 307 -12.131403 11 C pz
217 9.347248 8 C s 162 8.881549 6 C pz
104 -7.519621 4 C pz 159 6.681219 6 C s
132 6.481334 5 C py 336 6.119969 12 C pz
306 -5.884465 11 C py 335 5.173729 12 C py
Vector 129 Occ=0.000000D+00 E= 4.788799D-01
MO Center= -5.3D-02, -1.4D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.360874 6 C pz 46 7.637330 2 N pz
104 -7.493464 4 C pz 372 7.098259 14 N s
160 6.707695 6 C px 132 6.609572 5 C py
14 -6.158013 1 O s 130 -6.070883 5 C s
219 -6.083215 8 C py 155 -5.437987 6 C s
Vector 130 Occ=0.000000D+00 E= 4.807604D-01
MO Center= -3.1D-01, 1.9D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.498577 8 C s 131 9.823661 5 C px
130 -9.597266 5 C s 132 8.358688 5 C py
220 8.122481 8 C pz 219 -7.880254 8 C py
162 6.267963 6 C pz 103 6.116129 4 C py
159 5.793974 6 C s 306 -5.620459 11 C py
Vector 131 Occ=0.000000D+00 E= 4.875799D-01
MO Center= -6.1D-01, -4.2D-01, -7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 19.186065 14 N s 220 -16.543873 8 C pz
307 13.043507 11 C pz 217 -12.085993 8 C s
131 -10.299425 5 C px 132 -9.347507 5 C py
130 8.988550 5 C s 159 -7.892857 6 C s
104 7.745588 4 C pz 101 7.267735 4 C s
Vector 132 Occ=0.000000D+00 E= 4.918347D-01
MO Center= -3.0D-01, 3.7D-01, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.898628 14 N s 217 -12.281221 8 C s
307 11.848642 11 C pz 43 10.346327 2 N s
162 -10.119866 6 C pz 132 -9.889008 5 C py
220 -9.786252 8 C pz 430 -9.350336 16 O s
130 8.662694 5 C s 131 -7.649266 5 C px
Vector 133 Occ=0.000000D+00 E= 4.962126D-01
MO Center= 4.6D-01, 9.3D-02, 1.4D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.211012 8 C s 131 27.521986 5 C px
132 25.676021 5 C py 162 25.463346 6 C pz
130 -24.592010 5 C s 220 21.012618 8 C pz
133 20.037310 5 C pz 160 19.560703 6 C px
104 -18.838760 4 C pz 219 -17.829974 8 C py
Vector 134 Occ=0.000000D+00 E= 5.034796D-01
MO Center= -5.5D-01, -1.4D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.903364 14 N s 401 -9.171803 15 O s
162 -8.273353 6 C pz 14 -8.091884 1 O s
336 7.131554 12 C pz 46 6.972046 2 N pz
374 6.463344 14 N py 43 6.420531 2 N s
188 6.318265 7 O s 132 -5.729410 5 C py
center of mass
--------------
x = 0.00049330 y = 0.01367141 z = 0.05190942
moments of inertia (a.u.)
------------------
4456.849086021393 -967.247141340475 -1156.124892525562
-967.247141340475 4148.835248058565 -263.994776656019
-1156.124892525562 -263.994776656019 2960.848077764679
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.192701 2.060321 2.060321 -4.313344
1 0 1 0 -1.020398 4.256464 4.256464 -9.533325
1 0 0 1 -0.883234 -2.547018 -2.547018 4.210801
2 2 0 0 -78.994163 -382.655877 -382.655877 686.317591
2 1 1 0 -8.153062 -259.241699 -259.241699 510.330336
2 1 0 1 -7.622911 -297.685248 -297.685248 587.747586
2 0 2 0 -76.078837 -484.002446 -484.002446 891.926054
2 0 1 1 3.536099 -74.423112 -74.423112 152.382324
2 0 0 2 -93.025724 -772.481928 -772.481928 1451.938132
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.076072 1.216789 6.069833 0.001854 0.000101 0.003027
2 N 3.416361 2.223124 4.069435 -0.001083 0.002743 -0.004172
3 O 4.170775 4.312647 3.411450 -0.004305 -0.008312 -0.000012
4 C 1.673865 0.900095 2.385796 0.002303 0.004945 -0.002182
5 C 0.889462 -1.486973 3.055518 0.003237 0.002945 0.001936
6 C -1.083154 -2.830362 1.617388 0.008913 -0.003905 -0.006445
7 O -3.618631 -2.874958 3.139492 -0.003691 -0.000760 0.005309
8 C -1.443723 -1.713853 -0.911304 -0.002459 0.000500 -0.001009
9 O -3.104186 -2.830223 -2.579990 0.001076 0.004075 0.001796
10 C -2.380363 -5.234015 -3.531877 0.003162 0.000432 0.000318
11 C -0.475431 0.636599 -1.493423 -0.000496 0.002115 -0.001345
12 C 0.992136 2.103189 0.143477 -0.000470 0.000584 0.002705
13 H 1.709753 3.914958 -0.387792 -0.000638 -0.002632 0.000816
14 N -0.830275 1.634370 -4.050530 -0.001198 0.001031 0.002463
15 O -1.389354 3.871218 -4.271539 0.002296 -0.006646 -0.000320
16 O -0.467271 0.230068 -5.863423 -0.000333 0.001671 -0.000514
17 H 1.494346 -2.316583 4.807892 -0.002953 -0.000300 -0.001040
18 H -0.797164 -4.864810 1.587166 -0.001234 0.003276 0.001302
19 H -4.486578 -1.349019 2.651662 -0.000709 -0.000571 -0.001929
20 H -3.803847 -5.756498 -4.925983 -0.000806 -0.000732 0.000229
21 H -2.375826 -6.679610 -2.054808 -0.001459 -0.000683 -0.001119
22 H -0.532611 -5.136618 -4.439710 -0.001008 0.000122 0.000187
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.38 |
----------------------------------------
| WALL | 0.01 | 19.22 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -831.89499046 -1.4D-03 0.00889 0.00174 0.13175 0.44883 1131.2
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 1.23532 0.00307
2 Stretch 2 3 1.22607 -0.00889
3 Stretch 2 4 1.46089 -0.00556
4 Stretch 4 5 1.37605 -0.00183
5 Stretch 4 12 1.39408 -0.00285
6 Stretch 5 6 1.47451 -0.00020
7 Stretch 5 17 1.07476 -0.00165
8 Stretch 6 7 1.56510 0.00553
9 Stretch 6 8 1.47515 -0.00058
10 Stretch 6 18 1.08729 -0.00343
11 Stretch 7 19 0.96418 0.00038
12 Stretch 8 9 1.37870 -0.00289
13 Stretch 8 11 1.38003 -0.00290
14 Stretch 9 10 1.42074 0.00087
15 Stretch 10 20 1.09001 0.00059
16 Stretch 10 21 1.09368 -0.00033
17 Stretch 10 22 1.09065 -0.00098
18 Stretch 11 12 1.39848 -0.00056
19 Stretch 11 14 1.46461 -0.00302
20 Stretch 12 13 1.06885 -0.00280
21 Stretch 14 15 1.22569 -0.00694
22 Stretch 14 16 1.22861 -0.00066
23 Bend 1 2 3 122.69116 0.00046
24 Bend 1 2 4 119.62896 0.00265
25 Bend 2 4 5 118.24598 0.00011
26 Bend 2 4 12 117.61760 -0.00038
27 Bend 3 2 4 117.67956 -0.00311
28 Bend 4 5 6 121.54699 -0.00032
29 Bend 4 5 17 120.48720 0.00129
30 Bend 4 12 11 114.67516 0.00059
31 Bend 4 12 13 122.79106 -0.00046
32 Bend 5 4 12 124.08192 0.00027
33 Bend 5 6 7 110.39869 -0.00011
34 Bend 5 6 8 111.50908 -0.00041
35 Bend 5 6 18 112.73240 0.00020
36 Bend 6 5 17 117.33719 -0.00100
37 Bend 6 7 19 104.94873 -0.00047
38 Bend 6 8 9 119.45916 0.00177
39 Bend 6 8 11 121.02692 -0.00029
40 Bend 7 6 8 111.22252 0.00007
41 Bend 7 6 18 96.42853 -0.00060
42 Bend 8 6 18 113.65579 0.00083
43 Bend 8 9 10 116.03343 0.00133
44 Bend 8 11 12 124.61766 0.00029
45 Bend 8 11 14 118.91704 -0.00150
46 Bend 9 8 11 118.67629 -0.00149
47 Bend 9 10 20 106.30512 -0.00022
48 Bend 9 10 21 111.92817 0.00062
49 Bend 9 10 22 110.82770 0.00009
50 Bend 11 12 13 122.15181 -0.00015
51 Bend 11 14 15 117.85606 0.00011
52 Bend 11 14 16 118.90270 0.00095
53 Bend 12 11 14 116.32084 0.00119
54 Bend 15 14 16 123.18586 -0.00107
55 Bend 20 10 21 107.92676 -0.00093
56 Bend 20 10 22 109.47707 0.00007
57 Bend 21 10 22 110.23578 0.00031
58 Torsion 1 2 4 5 -2.25664 -0.00002
59 Torsion 1 2 4 12 -179.68236 -0.00000
60 Torsion 2 4 5 6 172.94468 0.00016
61 Torsion 2 4 5 17 2.27621 0.00046
62 Torsion 2 4 12 11 173.95932 0.00010
63 Torsion 2 4 12 13 0.92139 0.00026
64 Torsion 3 2 4 5 177.54210 -0.00013
65 Torsion 3 2 4 12 0.11638 -0.00011
66 Torsion 4 5 6 7 -106.18308 -0.00025
67 Torsion 4 5 6 8 17.98837 -0.00053
68 Torsion 4 5 6 18 147.23897 0.00043
69 Torsion 4 12 11 8 6.72150 0.00017
70 Torsion 4 12 11 14 -168.84681 0.00049
71 Torsion 5 4 12 11 -3.30252 0.00012
72 Torsion 5 4 12 13 -176.34045 0.00028
73 Torsion 5 6 7 19 88.84453 0.00048
74 Torsion 5 6 8 9 175.92000 0.00093
75 Torsion 5 6 8 11 -14.69755 0.00074
76 Torsion 6 5 4 12 -9.80946 0.00012
77 Torsion 6 8 9 10 -68.42344 -0.00000
78 Torsion 6 8 11 12 3.01667 -0.00045
79 Torsion 6 8 11 14 178.47842 -0.00068
80 Torsion 7 6 5 17 64.76695 -0.00034
81 Torsion 7 6 8 9 -60.37385 0.00055
82 Torsion 7 6 8 11 109.00861 0.00035
83 Torsion 8 6 5 17 -171.06159 -0.00062
84 Torsion 8 6 7 19 -35.49155 0.00103
85 Torsion 8 9 10 20 -175.21319 -0.00014
86 Torsion 8 9 10 21 67.17562 0.00078
87 Torsion 8 9 10 22 -56.33367 -0.00013
88 Torsion 8 11 12 13 179.80892 -0.00002
89 Torsion 8 11 14 15 138.11363 0.00045
90 Torsion 8 11 14 16 -44.50564 0.00005
91 Torsion 9 8 6 18 47.15789 0.00030
92 Torsion 9 8 11 12 172.48038 -0.00031
93 Torsion 9 8 11 14 -12.05787 -0.00053
94 Torsion 10 9 8 11 121.94422 0.00007
95 Torsion 11 8 6 18 -143.45965 0.00011
96 Torsion 12 4 5 17 179.52207 0.00043
97 Torsion 12 11 14 15 -46.05248 0.00022
98 Torsion 12 11 14 16 131.32825 -0.00018
99 Torsion 13 12 11 14 4.24061 0.00031
100 Torsion 17 5 6 18 -41.81100 0.00034
101 Torsion 18 6 7 19 -153.97530 0.00038
Restricting large step in mode 1 eval= 1.2D-03 step= 6.4D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.15245E-07
Largest S eigenvalue : 6.19879E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
7.15D-07 1.09D-06 1.87D-06 5.07D-06 6.20D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1072.4
Time prior to 1st pass: 1072.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8928679919 -1.86D+03 7.33D-04 1.96D-02 1082.1
d= 0,ls=0.0,diis 2 -831.8958607103 -2.99D-03 9.07D-05 4.20D-04 1091.7
d= 0,ls=0.0,diis 3 -831.8957860155 7.47D-05 5.49D-05 1.38D-03 1101.4
d= 0,ls=0.0,diis 4 -831.8959072828 -1.21D-04 2.16D-05 1.18D-04 1111.0
d= 0,ls=0.0,diis 5 -831.8959139140 -6.63D-06 1.10D-05 5.38D-05 1120.7
d= 0,ls=0.0,diis 6 -831.8959191494 -5.24D-06 3.12D-06 1.35D-06 1130.4
d= 0,ls=0.0,diis 7 -831.8959192404 -9.10D-08 1.32D-06 5.47D-07 1140.1
Total DFT energy = -831.895919240398
One electron energy = -3190.874838932779
Coulomb energy = 1438.941807526193
Exchange-Corr. energy = -106.110728199273
Nuclear repulsion energy = 1026.147840365461
Numeric. integr. density = 112.000030158613
Total iterative time = 67.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004237D+01
MO Center= 4.6D-01, -8.0D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565166 5 C s 118 0.452648 5 C s
Vector 16 Occ=2.000000D+00 E=-1.112371D+00
MO Center= -4.7D-01, 9.6D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389969 14 N s 422 0.270581 16 O s
393 0.266104 15 O s 368 0.165219 14 N s
426 0.156850 16 O s 397 0.152124 15 O s
Vector 17 Occ=2.000000D+00 E=-1.105125D+00
MO Center= 2.0D+00, 1.3D+00, 2.3D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390447 2 N s 64 0.267979 3 O s
6 0.266577 1 O s 10 0.156687 1 O s
68 0.156405 3 O s 39 0.151310 2 N s
Vector 18 Occ=2.000000D+00 E=-9.428389D-01
MO Center= -1.2D+00, -7.9D-01, -1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.417802 9 O s 242 0.267628 9 O s
393 -0.208023 15 O s 422 0.182650 16 O s
Vector 19 Occ=2.000000D+00 E=-9.353280D-01
MO Center= -7.6D-01, 2.1D-01, -2.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.309830 16 O s 393 -0.295448 15 O s
238 -0.274906 9 O s 426 0.219489 16 O s
397 -0.205781 15 O s 242 -0.178642 9 O s
366 -0.152806 14 N py
Vector 20 Occ=2.000000D+00 E=-9.293396D-01
MO Center= 2.0D+00, 1.3D+00, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357698 1 O s 64 -0.356307 3 O s
10 0.265547 1 O s 68 -0.264184 3 O s
37 -0.160225 2 N py
Vector 21 Occ=2.000000D+00 E=-8.533869D-01
MO Center= -1.8D+00, -1.3D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503571 7 O s 184 0.355161 7 O s
176 -0.171100 7 O s 151 0.162226 6 C s
Vector 22 Occ=2.000000D+00 E=-7.506009D-01
MO Center= 1.9D-01, 2.6D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.253654 11 C s 93 0.242703 4 C s
325 0.211187 12 C s
Vector 23 Occ=2.000000D+00 E=-6.962848D-01
MO Center= 4.0D-01, 4.5D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249728 4 C s 296 -0.238778 11 C s
372 0.161786 14 N s
Vector 24 Occ=2.000000D+00 E=-6.436926D-01
MO Center= -3.1D-01, -6.3D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.274366 6 C s 209 0.201182 8 C s
122 0.168789 5 C s
Vector 25 Occ=2.000000D+00 E=-6.047023D-01
MO Center= -6.1D-01, -1.5D+00, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.348676 10 C s
Vector 26 Occ=2.000000D+00 E=-5.773540D-01
MO Center= 2.0D-01, 4.6D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.289677 12 C s 364 -0.221763 14 N s
Vector 27 Occ=2.000000D+00 E=-5.377683D-01
MO Center= 4.4D-02, -6.9D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.227808 5 C s 209 -0.207032 8 C s
35 -0.193569 2 N s 267 -0.186913 10 C s
238 0.162848 9 O s
Vector 28 Occ=2.000000D+00 E=-4.991856D-01
MO Center= -2.9D-01, -4.4D-01, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.245332 6 C s 325 0.167021 12 C s
Vector 29 Occ=2.000000D+00 E=-4.614759D-01
MO Center= 1.6D-01, 5.6D-01, -7.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.209333 16 O s 364 0.198201 14 N s
422 -0.196672 16 O s 397 -0.171564 15 O s
393 -0.165967 15 O s 10 0.153215 1 O s
Vector 30 Occ=2.000000D+00 E=-4.457670D-01
MO Center= 9.2D-01, 8.7D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.190314 1 O s 68 0.177104 3 O s
6 0.174611 1 O s 64 0.160239 3 O s
35 -0.157347 2 N s
Vector 31 Occ=2.000000D+00 E=-4.203626D-01
MO Center= -3.2D-01, 4.8D-01, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.259637 14 N px 361 0.171404 14 N px
369 0.162521 14 N px
Vector 32 Occ=2.000000D+00 E=-4.111639D-01
MO Center= 1.9D+00, 1.2D+00, 2.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.257904 2 N px 32 0.169044 2 N px
38 -0.163979 2 N pz 40 0.164524 2 N px
Vector 33 Occ=2.000000D+00 E=-4.052927D-01
MO Center= -4.9D-01, -5.0D-01, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.137651 16 O s 241 0.134684 9 O pz
240 0.125369 9 O py
Vector 34 Occ=2.000000D+00 E=-4.034151D-01
MO Center= -1.6D-01, 7.3D-01, -1.4D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.204748 15 O s 426 -0.182003 16 O s
366 -0.178151 14 N py 395 0.177288 15 O py
393 0.170125 15 O s 425 0.159529 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.941363D-01
MO Center= 1.6D+00, 1.2D+00, 1.5D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.229455 1 O s 68 -0.215292 3 O s
6 0.184024 1 O s 9 0.179063 1 O pz
37 0.173179 2 N py 66 -0.173852 3 O py
64 -0.171939 3 O s 38 -0.154449 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.870091D-01
MO Center= -8.3D-02, -3.1D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.170070 4 C s
Vector 37 Occ=2.000000D+00 E=-3.618204D-01
MO Center= -5.9D-01, -6.7D-01, -5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.124284 4 C s 182 -0.118644 7 O py
Vector 38 Occ=2.000000D+00 E=-3.548599D-01
MO Center= -1.3D+00, -1.9D+00, -1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.163579 9 O px 269 0.159010 10 C py
Vector 39 Occ=2.000000D+00 E=-3.499710D-01
MO Center= -5.9D-01, -9.5D-01, -3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.157807 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.216580D-01
MO Center= -4.3D-01, -1.1D+00, -4.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.163284 10 C pz
Vector 41 Occ=2.000000D+00 E=-3.012227D-01
MO Center= -7.6D-01, -1.6D+00, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.186035 6 C py 181 0.166147 7 O px
457 -0.154023 18 H s
Vector 42 Occ=2.000000D+00 E=-2.971909D-01
MO Center= -1.7D-01, -1.8D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.163959 12 C py
Vector 43 Occ=2.000000D+00 E=-2.670271D-01
MO Center= 1.8D-01, -4.6D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.186588 5 C pz 447 0.170643 17 H s
Vector 44 Occ=2.000000D+00 E=-2.486675D-01
MO Center= -1.1D+00, -1.5D+00, -6.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.190905 9 O px 243 0.161960 9 O px
Vector 45 Occ=2.000000D+00 E=-2.301809D-01
MO Center= -1.2D+00, -1.3D+00, 3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.190042 7 O py 239 0.177341 9 O px
243 0.161505 9 O px 184 -0.157179 7 O s
186 0.154201 7 O py
Vector 46 Occ=2.000000D+00 E=-2.202852D-01
MO Center= -3.3D-01, 8.7D-02, 9.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.145820 11 C px 326 0.134170 12 C px
Vector 47 Occ=2.000000D+00 E=-2.054824D-01
MO Center= -4.1D-01, 5.8D-01, -2.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.211827 15 O px 398 0.188733 15 O px
423 -0.168957 16 O px 424 -0.162934 16 O py
428 -0.156387 16 O py 427 -0.152987 16 O px
425 0.152019 16 O pz 396 0.150813 15 O pz
Vector 48 Occ=2.000000D+00 E=-1.995683D-01
MO Center= 2.4D-02, 8.4D-01, -1.4D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.242631 16 O px 427 0.222496 16 O px
307 -0.214098 11 C pz 394 -0.199064 15 O px
372 -0.196304 14 N s 398 -0.185428 15 O px
419 0.166909 16 O px
Vector 49 Occ=2.000000D+00 E=-1.962552D-01
MO Center= 2.1D+00, 1.4D+00, 2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.256069 3 O px 69 0.233523 3 O px
7 -0.230403 1 O px 11 -0.210513 1 O px
61 0.176064 3 O px 220 -0.169159 8 C pz
3 -0.158072 1 O px 217 -0.158373 8 C s
9 0.156199 1 O pz
Vector 50 Occ=2.000000D+00 E=-1.934967D-01
MO Center= 1.3D+00, 1.2D+00, 1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.203979 3 O pz 71 0.194645 3 O pz
43 0.159545 2 N s 7 0.156534 1 O px
Vector 51 Occ=2.000000D+00 E=-1.834049D-01
MO Center= -2.7D-01, 9.9D-01, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.303362 15 O pz 400 0.285944 15 O pz
392 0.210177 15 O pz 424 0.209121 16 O py
428 0.181516 16 O py
Vector 52 Occ=2.000000D+00 E=-1.737559D-01
MO Center= 1.6D+00, 1.0D+00, 1.8D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.264445 1 O py 67 -0.248426 3 O pz
12 0.241451 1 O py 71 -0.227905 3 O pz
132 -0.213482 5 C py 217 -0.198892 8 C s
4 0.184630 1 O py 162 -0.181772 6 C pz
131 -0.180541 5 C px 63 -0.172737 3 O pz
Vector 53 Occ=2.000000D+00 E=-1.643555D-01
MO Center= -8.4D-01, -1.1D+00, -8.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.259780 9 O pz 245 0.249389 9 O pz
215 0.180321 8 C py 237 0.180468 9 O pz
240 -0.172651 9 O py 244 -0.168150 9 O py
Vector 54 Occ=2.000000D+00 E=-1.527060D-01
MO Center= -1.3D+00, -1.1D+00, 1.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.261566 7 O pz 187 0.253507 7 O pz
162 0.202632 6 C pz 179 0.181904 7 O pz
132 0.170862 5 C py 182 0.169146 7 O py
130 -0.158242 5 C s 181 0.158723 7 O px
186 0.156457 7 O py
Vector 55 Occ=2.000000D+00 E=-1.307393D-01
MO Center= -3.0D-01, -2.1D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 -0.165712 11 C px 187 0.154381 7 O pz
162 0.152290 6 C pz 183 0.150596 7 O pz
Vector 56 Occ=2.000000D+00 E=-4.448185D-02
MO Center= -1.7D-01, -4.1D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.178546 12 C px 330 -0.170058 12 C px
127 0.168807 5 C px 210 0.167885 8 C px
372 -0.163259 14 N s 300 0.160761 11 C s
214 0.156585 8 C px 123 0.152126 5 C px
Vector 57 Occ=0.000000D+00 E= 3.176891D-02
MO Center= 1.3D+00, 7.5D-01, 1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.259852 2 N px 161 -0.243100 6 C py
36 0.223787 2 N px 275 -0.178026 10 C s
69 -0.176682 3 O px 459 -0.172834 18 H s
11 -0.168076 1 O px 42 -0.165267 2 N pz
305 0.164609 11 C px 155 0.162472 6 C s
Vector 58 Occ=0.000000D+00 E= 3.536169D-02
MO Center= -1.2D-01, 9.6D-01, -1.6D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.372631 14 N px 365 0.315769 14 N px
217 -0.311386 8 C s 220 -0.305511 8 C pz
130 0.296575 5 C s 219 0.272732 8 C py
352 -0.261004 13 H s 427 -0.246194 16 O px
398 -0.240459 15 O px 335 0.226379 12 C py
Vector 59 Occ=0.000000D+00 E= 8.157370D-02
MO Center= -1.2D+00, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.259466 10 C s 219 2.024225 8 C py
479 -1.999991 20 H s 489 -1.977227 21 H s
161 -1.367868 6 C py 499 -1.271052 22 H s
217 -1.140011 8 C s 271 0.811193 10 C s
130 0.802794 5 C s 103 -0.790885 4 C py
Vector 60 Occ=0.000000D+00 E= 1.041319D-01
MO Center= -3.3D-01, -2.6D+00, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.483903 18 H s 161 3.003627 6 C py
449 3.001408 17 H s 479 -2.964934 20 H s
133 -2.075464 5 C pz 130 -2.003733 5 C s
103 1.562336 4 C py 102 1.434127 4 C px
219 -1.425001 8 C py 43 -1.383087 2 N s
Vector 61 Occ=0.000000D+00 E= 1.094625D-01
MO Center= -2.1D+00, -6.0D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.840868 6 C py 459 2.458311 18 H s
217 2.383771 8 C s 219 -2.304071 8 C py
352 -2.046617 13 H s 479 -2.025020 20 H s
275 -1.943425 10 C s 469 -1.852456 19 H s
489 1.423713 21 H s 162 1.352415 6 C pz
Vector 62 Occ=0.000000D+00 E= 1.180122D-01
MO Center= 4.6D-01, -4.2D-01, -1.3D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.833367 13 H s 335 -4.165509 12 C py
219 -3.203406 8 C py 499 3.142602 22 H s
275 -2.233589 10 C s 220 2.182227 8 C pz
217 2.022678 8 C s 307 -1.931284 11 C pz
43 -1.895512 2 N s 133 1.632845 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.261061D-01
MO Center= -8.1D-01, -2.3D+00, 8.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.854367 8 C s 449 -5.453392 17 H s
133 5.345898 5 C pz 131 4.799820 5 C px
219 -4.228621 8 C py 479 -4.023734 20 H s
162 3.582167 6 C pz 104 -3.413778 4 C pz
160 3.345941 6 C px 489 3.164144 21 H s
Vector 64 Occ=0.000000D+00 E= 1.288940D-01
MO Center= 5.6D-01, -4.5D-01, -9.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 5.218886 13 H s 335 -3.768011 12 C py
499 -3.495867 22 H s 449 -2.963578 17 H s
489 2.911946 21 H s 133 2.479813 5 C pz
219 -2.444896 8 C py 334 -1.754694 12 C px
131 1.697953 5 C px 217 1.438787 8 C s
Vector 65 Occ=0.000000D+00 E= 1.353463D-01
MO Center= -2.2D-01, -5.2D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.100239 18 H s 161 3.044432 6 C py
372 -1.995563 14 N s 307 -1.822668 11 C pz
219 -1.811132 8 C py 275 1.704396 10 C s
335 -1.560903 12 C py 352 1.486989 13 H s
104 -1.248771 4 C pz 306 1.148707 11 C py
Vector 66 Occ=0.000000D+00 E= 1.390973D-01
MO Center= -1.8D-01, -1.7D+00, 2.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.876014 18 H s 449 -3.916955 17 H s
307 -3.703827 11 C pz 161 3.596146 6 C py
275 3.516225 10 C s 133 3.026451 5 C pz
220 2.623445 8 C pz 104 -2.540547 4 C pz
489 -2.543527 21 H s 372 -2.388899 14 N s
Vector 67 Occ=0.000000D+00 E= 1.573599D-01
MO Center= 7.0D-01, -1.8D-01, 7.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.323683 2 N s 104 -6.197076 4 C pz
102 -3.916123 4 C px 130 -3.720084 5 C s
132 3.074090 5 C py 219 -2.917207 8 C py
101 -2.861189 4 C s 307 -2.652626 11 C pz
217 2.338659 8 C s 131 2.285085 5 C px
Vector 68 Occ=0.000000D+00 E= 1.668667D-01
MO Center= -4.3D-01, -2.3D+00, -2.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 8.380142 18 H s 217 -6.656109 8 C s
489 -6.473576 21 H s 220 -6.423727 8 C pz
132 -5.519310 5 C py 162 -5.489525 6 C pz
159 -4.911653 6 C s 307 4.874075 11 C pz
449 -4.789796 17 H s 130 4.506970 5 C s
Vector 69 Occ=0.000000D+00 E= 1.696588D-01
MO Center= -6.4D-01, -7.2D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 3.756676 11 C pz 372 3.657710 14 N s
160 -2.869771 6 C px 275 2.599157 10 C s
219 2.438189 8 C py 104 2.347347 4 C pz
217 -2.231795 8 C s 449 -2.099005 17 H s
499 2.094610 22 H s 102 1.838156 4 C px
Vector 70 Occ=0.000000D+00 E= 1.811539D-01
MO Center= -5.5D-01, -3.1D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.761066 5 C s 352 -2.378943 13 H s
499 -2.336942 22 H s 162 -2.033394 6 C pz
101 2.003950 4 C s 219 1.994337 8 C py
430 -1.971419 16 O s 43 -1.812057 2 N s
278 -1.797067 10 C pz 333 1.598265 12 C s
Vector 71 Occ=0.000000D+00 E= 1.863538D-01
MO Center= 5.6D-01, -5.5D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.513113 6 C py 307 -6.366553 11 C pz
459 5.965900 18 H s 219 -5.864364 8 C py
217 5.012335 8 C s 372 -4.660405 14 N s
43 -4.539125 2 N s 103 4.362433 4 C py
306 3.621728 11 C py 275 -3.489262 10 C s
Vector 72 Occ=0.000000D+00 E= 1.917363D-01
MO Center= -4.1D-01, 2.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.802008 10 C s 220 4.388001 8 C pz
372 3.060638 14 N s 161 -2.877459 6 C py
131 2.705491 5 C px 218 2.705253 8 C px
133 2.554112 5 C pz 219 2.316688 8 C py
449 -2.280027 17 H s 336 -2.113481 12 C pz
Vector 73 Occ=0.000000D+00 E= 1.977226D-01
MO Center= -2.7D-01, -7.5D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.201040 10 C s 43 -6.414972 2 N s
372 -4.655925 14 N s 219 3.926459 8 C py
489 -3.266232 21 H s 161 -3.141959 6 C py
218 2.967540 8 C px 14 2.754581 1 O s
104 2.624947 4 C pz 220 2.633131 8 C pz
Vector 74 Occ=0.000000D+00 E= 2.005124D-01
MO Center= -3.2D-01, -2.1D+00, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.792178 10 C s 43 5.446567 2 N s
219 4.939368 8 C py 161 -4.712695 6 C py
489 -4.002272 21 H s 103 -3.619653 4 C py
459 -3.525113 18 H s 130 3.136810 5 C s
217 -2.905454 8 C s 162 -2.632926 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.049165D-01
MO Center= -1.2D+00, -1.1D+00, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.046377 8 C py 275 6.850544 10 C s
217 -5.327615 8 C s 479 4.361379 20 H s
305 4.160907 11 C px 220 4.006937 8 C pz
278 3.879427 10 C pz 277 3.605054 10 C py
276 3.022701 10 C px 401 -2.984224 15 O s
Vector 76 Occ=0.000000D+00 E= 2.118936D-01
MO Center= -1.9D-01, -1.0D+00, -9.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.399250 10 C s 489 4.457557 21 H s
499 -4.160253 22 H s 449 3.848946 17 H s
43 -3.803005 2 N s 217 -3.650098 8 C s
401 3.454303 15 O s 374 -3.289563 14 N py
133 -2.737411 5 C pz 72 2.527709 3 O s
Vector 77 Occ=0.000000D+00 E= 2.142161D-01
MO Center= -5.5D-01, -1.2D+00, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.576549 18 H s 162 -4.871374 6 C pz
479 -4.570388 20 H s 161 4.216985 6 C py
217 -4.215681 8 C s 220 -4.202639 8 C pz
43 -4.109173 2 N s 132 -4.083438 5 C py
160 -3.714120 6 C px 276 -3.565242 10 C px
Vector 78 Occ=0.000000D+00 E= 2.230856D-01
MO Center= 1.8D-01, -1.5D+00, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.306862 10 C s 133 -5.225706 5 C pz
449 4.442149 17 H s 131 -4.167229 5 C px
489 -3.819446 21 H s 220 -3.586577 8 C pz
459 3.341641 18 H s 499 -3.246973 22 H s
217 -3.062753 8 C s 159 -2.447276 6 C s
Vector 79 Occ=0.000000D+00 E= 2.272955D-01
MO Center= -4.7D-01, -1.0D+00, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.252770 10 C s 459 6.023391 18 H s
161 5.176299 6 C py 372 -3.544628 14 N s
219 3.504455 8 C py 401 3.519148 15 O s
352 -2.783678 13 H s 489 -2.759546 21 H s
160 2.618546 6 C px 217 -2.547321 8 C s
Vector 80 Occ=0.000000D+00 E= 2.318093D-01
MO Center= 8.5D-01, 1.2D+00, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.980070 12 C py 352 -8.147288 13 H s
133 -5.956707 5 C pz 459 3.912259 18 H s
334 3.475722 12 C px 449 3.466772 17 H s
220 -3.126026 8 C pz 336 -2.923173 12 C pz
131 -2.816429 5 C px 161 2.705980 6 C py
Vector 81 Occ=0.000000D+00 E= 2.337955D-01
MO Center= 7.0D-01, 7.3D-02, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 4.146862 12 C py 14 3.948874 1 O s
130 3.966939 5 C s 352 -3.754979 13 H s
218 3.578039 8 C px 372 3.453526 14 N s
459 -3.178417 18 H s 103 -2.876569 4 C py
489 2.872013 21 H s 220 -2.736424 8 C pz
Vector 82 Occ=0.000000D+00 E= 2.367325D-01
MO Center= -8.8D-01, -1.6D-01, 8.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.606298 14 N s 307 9.664540 11 C pz
401 -5.983878 15 O s 219 -5.738328 8 C py
104 5.120360 4 C pz 336 -5.142497 12 C pz
220 -4.734234 8 C pz 161 4.538508 6 C py
218 -4.493069 8 C px 449 -4.315527 17 H s
Vector 83 Occ=0.000000D+00 E= 2.385287D-01
MO Center= -4.5D-02, -4.2D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.199580 2 N s 220 6.683950 8 C pz
104 -6.613129 4 C pz 218 6.615984 8 C px
131 5.606672 5 C px 307 -5.493438 11 C pz
161 4.847138 6 C py 14 -4.684807 1 O s
133 4.563059 5 C pz 102 -4.380076 4 C px
Vector 84 Occ=0.000000D+00 E= 2.430218D-01
MO Center= -9.6D-01, -1.7D+00, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.031814 8 C s 219 -14.981056 8 C py
130 -12.578704 5 C s 160 12.154175 6 C px
162 11.114120 6 C pz 132 10.969326 5 C py
131 9.174690 5 C px 104 -9.014188 4 C pz
133 8.786113 5 C pz 220 8.357491 8 C pz
Vector 85 Occ=0.000000D+00 E= 2.505414D-01
MO Center= -8.4D-01, -2.1D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.124995 10 C s 449 3.941077 17 H s
133 -3.861249 5 C pz 217 -3.238986 8 C s
333 -3.240067 12 C s 430 -3.186266 16 O s
374 -2.989853 14 N py 220 2.973438 8 C pz
161 2.886032 6 C py 372 2.816457 14 N s
Vector 86 Occ=0.000000D+00 E= 2.570412D-01
MO Center= 1.3D-01, -1.5D+00, 7.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.506173 10 C s 162 9.890352 6 C pz
220 9.166537 8 C pz 130 -8.435297 5 C s
131 7.600444 5 C px 133 7.260980 5 C pz
104 -6.932726 4 C pz 160 6.821831 6 C px
217 6.301550 8 C s 449 -6.209822 17 H s
Vector 87 Occ=0.000000D+00 E= 2.618390D-01
MO Center= 1.5D-02, 1.1D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.097644 8 C s 162 7.998410 6 C pz
306 -7.025732 11 C py 130 -6.633619 5 C s
132 6.479379 5 C py 102 6.429287 4 C px
160 6.377515 6 C px 334 -6.325431 12 C px
218 -6.059723 8 C px 43 -5.769370 2 N s
Vector 88 Occ=0.000000D+00 E= 2.678996D-01
MO Center= -3.1D-01, -6.2D-01, 4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 16.318888 6 C pz 217 11.863484 8 C s
131 10.246143 5 C px 305 -10.091084 11 C px
130 -9.748759 5 C s 132 8.951707 5 C py
459 -8.317641 18 H s 336 -7.034230 12 C pz
103 6.704595 4 C py 219 -6.227987 8 C py
Vector 89 Occ=0.000000D+00 E= 2.701367D-01
MO Center= 8.4D-02, -2.0D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.718235 11 C pz 372 12.620110 14 N s
220 -7.530587 8 C pz 430 -6.959265 16 O s
104 5.829677 4 C pz 131 -5.165026 5 C px
489 -5.102102 21 H s 102 4.946972 4 C px
217 -4.922214 8 C s 459 4.757181 18 H s
Vector 90 Occ=0.000000D+00 E= 2.725673D-01
MO Center= 2.2D-01, -2.7D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.062532 2 N s 104 -11.955699 4 C pz
133 8.725807 5 C pz 132 8.499639 5 C py
307 -8.520055 11 C pz 131 8.118728 5 C px
220 7.695165 8 C pz 217 7.128487 8 C s
459 6.016608 18 H s 102 -5.971761 4 C px
Vector 91 Occ=0.000000D+00 E= 2.773633D-01
MO Center= 7.7D-02, -8.7D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.102267 8 C pz 217 15.297611 8 C s
162 14.962174 6 C pz 130 -13.007234 5 C s
131 11.994547 5 C px 132 10.971463 5 C py
160 8.858773 6 C px 103 8.753671 4 C py
101 -8.618955 4 C s 159 7.996231 6 C s
Vector 92 Occ=0.000000D+00 E= 2.836605D-01
MO Center= 5.3D-01, 6.0D-01, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.579970 14 N s 162 -8.556725 6 C pz
132 -7.912438 5 C py 45 -7.590192 2 N py
72 7.523827 3 O s 336 6.773203 12 C pz
401 -5.889870 15 O s 14 -4.901901 1 O s
133 4.683786 5 C pz 374 4.562934 14 N py
Vector 93 Occ=0.000000D+00 E= 2.863600D-01
MO Center= 6.9D-01, 1.1D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.446100 2 N s 161 -8.326638 6 C py
372 7.553415 14 N s 306 -6.827226 11 C py
307 6.613171 11 C pz 459 -6.413810 18 H s
102 -6.275002 4 C px 335 6.132580 12 C py
219 6.039144 8 C py 72 -5.357058 3 O s
Vector 94 Occ=0.000000D+00 E= 2.926118D-01
MO Center= 2.0D-01, -8.7D-01, 9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.880090 5 C py 217 19.903215 8 C s
162 18.116112 6 C pz 131 16.979815 5 C px
130 -15.983716 5 C s 160 13.178716 6 C px
220 12.487500 8 C pz 306 -10.906441 11 C py
101 -10.808802 4 C s 336 -8.537612 12 C pz
Vector 95 Occ=0.000000D+00 E= 2.974534D-01
MO Center= -2.2D-01, -8.7D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.202584 8 C py 72 5.629072 3 O s
45 -4.940815 2 N py 43 -4.823924 2 N s
374 4.426931 14 N py 336 4.389595 12 C pz
307 -3.979644 11 C pz 430 3.609479 16 O s
102 3.379815 4 C px 131 -3.389972 5 C px
Vector 96 Occ=0.000000D+00 E= 3.028092D-01
MO Center= -5.8D-02, 3.7D-01, 7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.803238 2 N s 102 -8.428241 4 C px
372 8.445053 14 N s 104 -7.859762 4 C pz
219 -6.959031 8 C py 162 6.113860 6 C pz
220 -5.854964 8 C pz 130 -5.812440 5 C s
307 5.073155 11 C pz 132 4.887480 5 C py
Vector 97 Occ=0.000000D+00 E= 3.077888D-01
MO Center= -3.6D-01, -3.3D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 17.580740 4 C pz 307 17.307671 11 C pz
217 -16.870897 8 C s 219 16.564340 8 C py
43 -15.517154 2 N s 162 -13.979953 6 C pz
131 -13.214868 5 C px 130 12.939845 5 C s
220 -12.615383 8 C pz 372 10.649465 14 N s
Vector 98 Occ=0.000000D+00 E= 3.161154D-01
MO Center= 8.4D-02, -1.1D+00, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.252441 14 N s 307 7.875481 11 C pz
220 -7.381432 8 C pz 132 -5.668030 5 C py
160 -5.629653 6 C px 459 5.357419 18 H s
217 -4.914066 8 C s 159 -4.527523 6 C s
449 -4.236578 17 H s 489 -4.203318 21 H s
Vector 99 Occ=0.000000D+00 E= 3.190312D-01
MO Center= 4.7D-01, 5.3D-01, 9.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.294893 6 C pz 130 -12.664276 5 C s
217 12.330730 8 C s 131 10.777593 5 C px
132 10.691687 5 C py 336 -9.071633 12 C pz
160 7.834817 6 C px 307 7.868109 11 C pz
372 7.807501 14 N s 101 -7.421736 4 C s
Vector 100 Occ=0.000000D+00 E= 3.283628D-01
MO Center= -3.3D-01, 2.4D-02, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 18.165698 14 N s 307 15.953894 11 C pz
220 -11.778219 8 C pz 217 -10.006739 8 C s
104 8.274697 4 C pz 162 -7.705237 6 C pz
159 -7.197637 6 C s 132 -6.201664 5 C py
219 6.183117 8 C py 130 5.880707 5 C s
Vector 101 Occ=0.000000D+00 E= 3.322936D-01
MO Center= 2.9D-01, -7.0D-02, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.067966 8 C pz 275 12.463879 10 C s
43 -11.549026 2 N s 217 10.138410 8 C s
307 -8.548953 11 C pz 103 8.393876 4 C py
130 -7.961501 5 C s 159 7.317445 6 C s
162 7.250853 6 C pz 131 6.972304 5 C px
Vector 102 Occ=0.000000D+00 E= 3.437304D-01
MO Center= 2.0D-01, -2.2D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.928370 8 C s 219 -21.398130 8 C py
162 19.546389 6 C pz 132 16.536278 5 C py
131 16.245964 5 C px 130 -13.914188 5 C s
160 11.810739 6 C px 43 -10.712205 2 N s
103 10.660682 4 C py 336 -9.624547 12 C pz
Vector 103 Occ=0.000000D+00 E= 3.447512D-01
MO Center= 3.4D-01, 2.4D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.324828 4 C pz 336 -5.121342 12 C pz
133 -4.664048 5 C pz 307 3.851484 11 C pz
275 3.527160 10 C s 160 -3.136125 6 C px
132 -2.970718 5 C py 103 2.780951 4 C py
162 2.501258 6 C pz 246 -2.230621 9 O s
Vector 104 Occ=0.000000D+00 E= 3.498779D-01
MO Center= -4.1D-01, -3.3D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.165204 5 C s 220 -11.562431 8 C pz
372 -10.181165 14 N s 217 -9.011888 8 C s
162 -8.844457 6 C pz 160 -7.683574 6 C px
101 7.589024 4 C s 132 -6.987743 5 C py
104 6.500959 4 C pz 219 6.347008 8 C py
Vector 105 Occ=0.000000D+00 E= 3.529262D-01
MO Center= -5.8D-01, -5.0D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.411361 8 C s 219 -10.727689 8 C py
275 -10.156396 10 C s 43 -8.922672 2 N s
103 8.291735 4 C py 372 7.872265 14 N s
162 7.425520 6 C pz 307 7.020377 11 C pz
130 -5.502168 5 C s 161 5.451538 6 C py
Vector 106 Occ=0.000000D+00 E= 3.661405D-01
MO Center= 4.7D-02, -2.3D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.205299 8 C s 372 -11.654861 14 N s
219 -10.581430 8 C py 132 8.677540 5 C py
162 8.317446 6 C pz 130 -7.525918 5 C s
131 6.792624 5 C px 159 6.638637 6 C s
336 -6.670879 12 C pz 160 5.889237 6 C px
Vector 107 Occ=0.000000D+00 E= 3.708656D-01
MO Center= 3.4D-01, -3.1D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.296598 5 C py 220 15.831816 8 C pz
217 15.409518 8 C s 131 12.729148 5 C px
130 -12.277801 5 C s 307 -11.120519 11 C pz
160 10.432849 6 C px 104 -10.195960 4 C pz
162 9.589299 6 C pz 101 -9.274881 4 C s
Vector 108 Occ=0.000000D+00 E= 3.781556D-01
MO Center= 2.0D-01, 3.9D-03, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.283245 8 C s 133 10.500535 5 C pz
131 9.903694 5 C px 336 -9.752696 12 C pz
130 -9.566362 5 C s 220 8.798504 8 C pz
162 7.971437 6 C pz 219 -7.848413 8 C py
160 6.944785 6 C px 101 -6.787214 4 C s
Vector 109 Occ=0.000000D+00 E= 3.854422D-01
MO Center= -4.4D-01, -1.1D+00, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.435011 10 C s 219 15.203772 8 C py
217 -11.191534 8 C s 104 6.753470 4 C pz
131 -6.126409 5 C px 161 -5.986807 6 C py
305 5.778656 11 C px 43 -5.020526 2 N s
133 -4.936857 5 C pz 159 -4.537790 6 C s
Vector 110 Occ=0.000000D+00 E= 3.870065D-01
MO Center= 6.9D-01, 1.1D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.198202 5 C px 217 11.696575 8 C s
220 10.892118 8 C pz 132 10.519888 5 C py
162 8.539707 6 C pz 306 -7.662092 11 C py
161 -7.226545 6 C py 133 6.904053 5 C pz
160 6.648106 6 C px 159 6.353507 6 C s
Vector 111 Occ=0.000000D+00 E= 3.893857D-01
MO Center= -1.8D-02, 3.7D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.535595 8 C pz 217 11.951831 8 C s
130 -11.784709 5 C s 162 10.932924 6 C pz
132 9.095471 5 C py 131 8.802927 5 C px
160 8.161338 6 C px 334 -7.261670 12 C px
372 -7.249549 14 N s 101 -7.144032 4 C s
Vector 112 Occ=0.000000D+00 E= 3.970343D-01
MO Center= 1.2D-01, 1.6D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.800972 10 C s 372 -5.365088 14 N s
220 5.093254 8 C pz 335 -4.129764 12 C py
334 -4.078437 12 C px 305 3.612358 11 C px
160 3.392315 6 C px 46 -3.363896 2 N pz
104 2.985347 4 C pz 219 2.870397 8 C py
Vector 113 Occ=0.000000D+00 E= 4.001219D-01
MO Center= 1.7D-01, 2.8D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -21.356270 8 C pz 130 20.164548 5 C s
217 -17.884975 8 C s 131 -16.070929 5 C px
162 -15.479788 6 C pz 101 13.691063 4 C s
219 13.584530 8 C py 104 13.497088 4 C pz
132 -12.488540 5 C py 307 10.301062 11 C pz
Vector 114 Occ=0.000000D+00 E= 4.048925D-01
MO Center= -6.0D-01, -3.4D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.338749 8 C s 162 22.185054 6 C pz
130 -20.853907 5 C s 132 19.052903 5 C py
160 17.807805 6 C px 220 16.369859 8 C pz
219 -15.875977 8 C py 131 15.021105 5 C px
104 -11.874548 4 C pz 101 -11.436492 4 C s
Vector 115 Occ=0.000000D+00 E= 4.074669D-01
MO Center= 1.6D-01, 5.3D-01, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.568140 10 C s 335 8.355663 12 C py
352 -5.049771 13 H s 219 4.997356 8 C py
220 4.967024 8 C pz 306 -4.746991 11 C py
132 4.598032 5 C py 160 4.294008 6 C px
130 -4.150881 5 C s 104 -4.068628 4 C pz
Vector 116 Occ=0.000000D+00 E= 4.145389D-01
MO Center= -4.8D-01, -5.3D-01, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.148976 11 C pz 220 -12.392908 8 C pz
161 -12.194018 6 C py 372 8.840833 14 N s
275 -7.697625 10 C s 459 -6.803117 18 H s
104 5.772560 4 C pz 101 5.127224 4 C s
130 4.754920 5 C s 131 -4.729894 5 C px
Vector 117 Occ=0.000000D+00 E= 4.227190D-01
MO Center= 1.5D-01, 2.3D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.917726 2 N py 372 7.571724 14 N s
14 7.084684 1 O s 72 -6.920732 3 O s
46 -5.912033 2 N pz 103 -5.762824 4 C py
133 -4.869622 5 C pz 304 -4.289524 11 C s
217 -3.853865 8 C s 335 3.803967 12 C py
Vector 118 Occ=0.000000D+00 E= 4.265271D-01
MO Center= 4.4D-01, 2.3D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.051642 11 C pz 336 -9.031679 12 C pz
104 8.273981 4 C pz 275 -7.531597 10 C s
372 7.449888 14 N s 133 -6.484159 5 C pz
220 -6.135975 8 C pz 46 -5.821058 2 N pz
218 -4.910755 8 C px 44 4.226200 2 N px
Vector 119 Occ=0.000000D+00 E= 4.313308D-01
MO Center= -6.8D-01, -1.8D-01, -7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.650344 8 C pz 307 -14.536547 11 C pz
374 -9.389864 14 N py 130 -8.565012 5 C s
132 8.079412 5 C py 160 7.623854 6 C px
217 7.423626 8 C s 159 7.096875 6 C s
101 -6.867227 4 C s 430 -5.613200 16 O s
Vector 120 Occ=0.000000D+00 E= 4.382217D-01
MO Center= -5.5D-02, 6.0D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.663236 8 C s 336 -9.830790 12 C pz
103 8.381173 4 C py 220 8.142342 8 C pz
130 -7.813801 5 C s 162 7.830656 6 C pz
219 -7.849849 8 C py 213 -5.241789 8 C s
159 5.082078 6 C s 373 -4.884718 14 N px
Vector 121 Occ=0.000000D+00 E= 4.421916D-01
MO Center= 3.4D-01, -1.1D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.442462 5 C px 162 7.857372 6 C pz
103 7.796509 4 C py 217 7.741618 8 C s
305 -6.577695 11 C px 219 -6.202048 8 C py
102 -6.042818 4 C px 45 -5.479307 2 N py
307 -4.845708 11 C pz 218 4.775373 8 C px
Vector 122 Occ=0.000000D+00 E= 4.458901D-01
MO Center= -6.7D-01, -3.1D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.796428 6 C pz 335 8.054460 12 C py
132 7.519215 5 C py 275 7.543284 10 C s
372 -6.941171 14 N s 219 6.472779 8 C py
220 6.432992 8 C pz 430 5.848414 16 O s
374 5.815339 14 N py 218 5.570147 8 C px
Vector 123 Occ=0.000000D+00 E= 4.487550D-01
MO Center= -9.6D-01, -9.5D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.656724 5 C py 162 6.559197 6 C pz
246 -4.525818 9 O s 375 -4.302538 14 N pz
373 3.958293 14 N px 430 -3.970862 16 O s
219 -3.840685 8 C py 218 -3.441317 8 C px
307 3.455255 11 C pz 45 3.387370 2 N py
Vector 124 Occ=0.000000D+00 E= 4.515590D-01
MO Center= -2.8D-01, 4.1D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 17.667123 8 C py 275 10.913213 10 C s
306 -9.144545 11 C py 307 8.196637 11 C pz
217 -7.845852 8 C s 104 7.577961 4 C pz
132 -6.444486 5 C py 374 5.889802 14 N py
159 -5.597461 6 C s 43 5.567351 2 N s
Vector 125 Occ=0.000000D+00 E= 4.545183D-01
MO Center= -6.1D-01, -4.5D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.369946 6 C py 459 7.104690 18 H s
132 -5.115816 5 C py 45 -5.018021 2 N py
219 -4.600427 8 C py 162 -4.489414 6 C pz
103 3.997822 4 C py 97 -3.925006 4 C s
72 3.783873 3 O s 275 -3.561615 10 C s
Vector 126 Occ=0.000000D+00 E= 4.618050D-01
MO Center= 3.6D-01, -6.3D-02, -7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -7.908664 14 N py 217 7.526968 8 C s
430 -6.954260 16 O s 220 6.843465 8 C pz
401 6.617312 15 O s 305 -6.440030 11 C px
219 -5.950610 8 C py 375 -5.926005 14 N pz
159 5.723657 6 C s 103 4.913275 4 C py
Vector 127 Occ=0.000000D+00 E= 4.646850D-01
MO Center= -6.7D-01, 1.2D-01, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.952392 2 N s 162 -5.268650 6 C pz
246 -5.207542 9 O s 160 -4.931792 6 C px
132 -4.782164 5 C py 14 -4.713613 1 O s
307 -4.694816 11 C pz 335 4.566947 12 C py
188 -4.368894 7 O s 375 4.079223 14 N pz
Vector 128 Occ=0.000000D+00 E= 4.688062D-01
MO Center= 4.6D-02, -4.1D-02, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.857725 8 C pz 307 -10.279115 11 C pz
162 8.248421 6 C pz 217 7.209261 8 C s
104 -6.608993 4 C pz 159 6.005654 6 C s
336 5.967805 12 C pz 372 5.739175 14 N s
132 5.545262 5 C py 306 -5.411824 11 C py
Vector 129 Occ=0.000000D+00 E= 4.787240D-01
MO Center= 6.5D-02, -9.8D-02, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.772396 2 N pz 14 -5.962935 1 O s
133 -5.294982 5 C pz 162 5.224113 6 C pz
104 -5.082982 4 C pz 334 5.036061 12 C px
372 5.002832 14 N s 220 -4.931887 8 C pz
160 3.857365 6 C px 155 -3.833834 6 C s
Vector 130 Occ=0.000000D+00 E= 4.798579D-01
MO Center= -3.8D-01, 8.3D-02, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.088567 8 C s 130 -9.657173 5 C s
132 9.254223 5 C py 219 -8.961855 8 C py
131 8.645763 5 C px 162 8.405931 6 C pz
372 7.579962 14 N s 160 6.446693 6 C px
220 5.948606 8 C pz 104 -5.764451 4 C pz
Vector 131 Occ=0.000000D+00 E= 4.862125D-01
MO Center= -6.1D-01, -3.9D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -17.895060 14 N s 220 16.941994 8 C pz
307 -12.817900 11 C pz 217 11.699645 8 C s
131 10.160371 5 C px 132 8.631071 5 C py
130 -8.266600 5 C s 159 7.851833 6 C s
101 -7.538747 4 C s 104 -7.520918 4 C pz
Vector 132 Occ=0.000000D+00 E= 4.910420D-01
MO Center= -4.0D-01, 2.8D-01, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -15.982528 14 N s 217 14.642640 8 C s
307 -12.728479 11 C pz 162 11.994593 6 C pz
220 12.024997 8 C pz 132 11.861197 5 C py
130 -10.155278 5 C s 43 -9.725717 2 N s
131 9.769973 5 C px 430 9.569809 16 O s
Vector 133 Occ=0.000000D+00 E= 4.959209D-01
MO Center= 4.1D-01, 6.4D-02, 1.4D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.434956 8 C s 131 27.032309 5 C px
132 24.587170 5 C py 162 23.921979 6 C pz
130 -22.012965 5 C s 133 19.141858 5 C pz
160 19.068067 6 C px 220 19.002895 8 C pz
104 -17.905692 4 C pz 219 -17.000332 8 C py
Vector 134 Occ=0.000000D+00 E= 5.029827D-01
MO Center= -5.8D-01, -1.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.309463 14 N s 401 -8.712868 15 O s
14 -8.495699 1 O s 188 7.200210 7 O s
46 6.957281 2 N pz 104 -6.715148 4 C pz
162 -6.709735 6 C pz 43 6.654405 2 N s
336 6.536425 12 C pz 374 6.482255 14 N py
center of mass
--------------
x = -0.00940225 y = 0.00686567 z = 0.05216378
moments of inertia (a.u.)
------------------
4440.869611458091 -954.016892664029 -1155.674015310047
-954.016892664029 4159.647723866802 -263.185333139329
-1155.674015310047 -263.185333139329 2962.385707757178
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.166389 2.562560 2.562560 -5.291508
1 0 1 0 -1.025236 4.591333 4.591333 -10.207903
1 0 0 1 -0.864043 -2.550974 -2.550974 4.237905
2 2 0 0 -79.498477 -386.128223 -386.128223 692.757970
2 1 1 0 -8.146629 -255.512461 -255.512461 502.878293
2 1 0 1 -7.713962 -297.350301 -297.350301 586.986641
2 0 2 0 -75.898315 -480.711637 -480.711637 885.524958
2 0 1 1 3.454864 -74.361846 -74.361846 152.178556
2 0 0 2 -92.705264 -771.673445 -771.673445 1450.641625
Line search:
step= 1.00 grad=-1.2D-03 hess= 2.3D-04 energy= -831.895919 mode=downhill
new step= 2.48 predicted energy= -831.896433
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.16810918 0.55779665 3.16868851
2 N 7.0000 1.82734267 1.13535470 2.14232354
3 O 8.0000 2.25628804 2.25477070 1.83055923
4 C 6.0000 0.87120434 0.46015005 1.25729950
5 C 6.0000 0.45505258 -0.80848118 1.60153427
6 C 6.0000 -0.64753012 -1.47558868 0.88007501
7 O 8.0000 -1.96679941 -1.39022443 1.68261220
8 C 6.0000 -0.80066869 -0.92388382 -0.47234940
9 O 8.0000 -1.65727778 -1.55254600 -1.36060811
10 C 6.0000 -1.18849110 -2.78251249 -1.89425916
11 C 6.0000 -0.29178230 0.32690747 -0.78762332
12 C 6.0000 0.48741475 1.10742868 0.07731937
13 H 1.0000 0.87980619 2.06508958 -0.21527236
14 N 7.0000 -0.47328412 0.85818904 -2.14698126
15 O 8.0000 -0.82279805 2.03969631 -2.25479936
16 O 8.0000 -0.21975926 0.12424610 -3.09491602
17 H 1.0000 0.80855214 -1.27058197 2.50889748
18 H 1.0000 -0.54294252 -2.56156663 0.88785844
19 H 1.0000 -2.31233025 -0.51534955 1.48922775
20 H 1.0000 -1.94709784 -3.12882690 -2.59593832
21 H 1.0000 -1.06694782 -3.54069768 -1.11374426
22 H 1.0000 -0.24296946 -2.63739128 -2.42138318
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1025.4556281109
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-6.7505191801 -11.2258860550 4.2543603613
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.06275E-07
Largest S eigenvalue : 6.36711E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
8.06D-07 1.18D-06 2.01D-06 5.10D-06 6.37D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1140.6
Time prior to 1st pass: 1140.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8897387881 -1.86D+03 9.57D-04 4.30D-02 1150.3
d= 0,ls=0.0,diis 2 -831.8963077974 -6.57D-03 1.31D-04 9.19D-04 1160.0
d= 0,ls=0.0,diis 3 -831.8961223260 1.85D-04 8.27D-05 3.24D-03 1169.7
d= 0,ls=0.0,diis 4 -831.8964093933 -2.87D-04 3.14D-05 2.61D-04 1179.4
d= 0,ls=0.0,diis 5 -831.8964249581 -1.56D-05 1.61D-05 1.07D-04 1189.1
d= 0,ls=0.0,diis 6 -831.8964356660 -1.07D-05 4.33D-06 3.26D-06 1198.8
d= 0,ls=0.0,diis 7 -831.8964358857 -2.20D-07 1.99D-06 1.30D-06 1208.5
Total DFT energy = -831.896435885719
One electron energy = -3189.493819298134
Coulomb energy = 1438.236674957862
Exchange-Corr. energy = -106.094919656384
Nuclear repulsion energy = 1025.455628110936
Numeric. integr. density = 112.000033429605
Total iterative time = 67.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004247D+01
MO Center= 4.6D-01, -8.1D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565187 5 C s 118 0.452666 5 C s
Vector 16 Occ=2.000000D+00 E=-1.110772D+00
MO Center= -4.8D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.390392 14 N s 422 0.278559 16 O s
393 0.258623 15 O s 368 0.164215 14 N s
426 0.162070 16 O s
Vector 17 Occ=2.000000D+00 E=-1.104235D+00
MO Center= 2.0D+00, 1.2D+00, 2.3D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390361 2 N s 6 0.278078 1 O s
64 0.256767 3 O s 10 0.164199 1 O s
39 0.150615 2 N s
Vector 18 Occ=2.000000D+00 E=-9.415825D-01
MO Center= -1.1D+00, -5.4D-01, -1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.387228 9 O s 242 0.248723 9 O s
393 -0.240955 15 O s 422 0.209975 16 O s
397 -0.161459 15 O s
Vector 19 Occ=2.000000D+00 E=-9.353160D-01
MO Center= -8.7D-01, -3.3D-02, -2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.316043 9 O s 422 -0.284577 16 O s
393 0.277991 15 O s 242 0.204346 9 O s
426 -0.203544 16 O s 397 0.193060 15 O s
Vector 20 Occ=2.000000D+00 E=-9.284960D-01
MO Center= 2.1D+00, 1.3D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.366584 3 O s 6 0.347790 1 O s
68 -0.270137 3 O s 10 0.258738 1 O s
37 -0.163708 2 N py
Vector 21 Occ=2.000000D+00 E=-8.574994D-01
MO Center= -1.8D+00, -1.2D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503110 7 O s 184 0.353083 7 O s
176 -0.170921 7 O s 151 0.163054 6 C s
Vector 22 Occ=2.000000D+00 E=-7.494220D-01
MO Center= 1.8D-01, 2.5D-01, 2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.252864 11 C s 93 0.243049 4 C s
325 0.211541 12 C s
Vector 23 Occ=2.000000D+00 E=-6.944778D-01
MO Center= 3.9D-01, 4.4D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249346 4 C s 296 -0.239973 11 C s
372 0.161913 14 N s
Vector 24 Occ=2.000000D+00 E=-6.436004D-01
MO Center= -3.3D-01, -6.3D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.273662 6 C s 209 0.201835 8 C s
122 0.167975 5 C s
Vector 25 Occ=2.000000D+00 E=-6.033596D-01
MO Center= -5.9D-01, -1.5D+00, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.350933 10 C s
Vector 26 Occ=2.000000D+00 E=-5.765036D-01
MO Center= 1.8D-01, 4.6D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.288698 12 C s 364 -0.223799 14 N s
Vector 27 Occ=2.000000D+00 E=-5.376634D-01
MO Center= 5.3D-02, -7.0D-01, 2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.227013 5 C s 209 -0.204684 8 C s
35 -0.195186 2 N s 267 -0.187569 10 C s
238 0.162542 9 O s
Vector 28 Occ=2.000000D+00 E=-4.994713D-01
MO Center= -3.2D-01, -4.3D-01, 8.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.243499 6 C s 325 0.170075 12 C s
Vector 29 Occ=2.000000D+00 E=-4.615769D-01
MO Center= 1.0D-01, 5.3D-01, -8.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.213175 16 O s 364 0.199641 14 N s
422 -0.200139 16 O s 397 -0.171639 15 O s
393 -0.167219 15 O s
Vector 30 Occ=2.000000D+00 E=-4.456567D-01
MO Center= 9.7D-01, 8.2D-01, 7.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.196640 1 O s 6 0.179571 1 O s
68 0.178460 3 O s 64 0.162914 3 O s
35 -0.161426 2 N s
Vector 31 Occ=2.000000D+00 E=-4.196737D-01
MO Center= -3.3D-01, 4.6D-01, -1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.255743 14 N px 361 0.168914 14 N px
369 0.160170 14 N px
Vector 32 Occ=2.000000D+00 E=-4.104197D-01
MO Center= 1.9D+00, 1.2D+00, 2.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.255854 2 N px 32 0.167734 2 N px
38 -0.167382 2 N pz 40 0.163040 2 N px
Vector 33 Occ=2.000000D+00 E=-4.050085D-01
MO Center= -5.1D-01, -2.0D-02, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.180894 16 O s 397 0.172940 15 O s
Vector 34 Occ=2.000000D+00 E=-4.034889D-01
MO Center= -2.0D-01, 2.4D-01, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.170891 15 O s 366 -0.153182 14 N py
Vector 35 Occ=2.000000D+00 E=-3.940351D-01
MO Center= 1.6D+00, 1.2D+00, 1.6D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.230127 1 O s 68 -0.219749 3 O s
6 0.184189 1 O s 9 0.180113 1 O pz
37 0.177851 2 N py 64 -0.175889 3 O s
66 -0.174042 3 O py 38 -0.153367 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.863035D-01
MO Center= -8.7D-02, -3.3D-01, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.170664 4 C s
Vector 37 Occ=2.000000D+00 E=-3.621880D-01
MO Center= -6.6D-01, -5.8D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.144402 7 O py
Vector 38 Occ=2.000000D+00 E=-3.547341D-01
MO Center= -1.2D+00, -1.9D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.167175 9 O px 269 0.167646 10 C py
Vector 39 Occ=2.000000D+00 E=-3.500533D-01
MO Center= -6.5D-01, -1.0D+00, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.166152 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.219639D-01
MO Center= -4.0D-01, -1.1D+00, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.154310 10 C pz
Vector 41 Occ=2.000000D+00 E=-3.014912D-01
MO Center= -8.1D-01, -1.6D+00, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.186852 6 C py 181 0.170617 7 O px
457 -0.152737 18 H s
Vector 42 Occ=2.000000D+00 E=-2.979142D-01
MO Center= -1.4D-01, -1.3D-01, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.165127 12 C py
Vector 43 Occ=2.000000D+00 E=-2.661169D-01
MO Center= 1.6D-01, -4.7D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.183560 5 C pz 447 0.171906 17 H s
Vector 44 Occ=2.000000D+00 E=-2.475934D-01
MO Center= -1.1D+00, -1.6D+00, -7.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.194199 9 O px 243 0.165468 9 O px
Vector 45 Occ=2.000000D+00 E=-2.317570D-01
MO Center= -1.2D+00, -1.3D+00, 3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.190634 7 O py 239 0.172048 9 O px
184 -0.162083 7 O s 243 0.156521 9 O px
186 0.152750 7 O py
Vector 46 Occ=2.000000D+00 E=-2.207687D-01
MO Center= -3.3D-01, 1.3D-01, 6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.146849 11 C px 326 0.133098 12 C px
Vector 47 Occ=2.000000D+00 E=-2.053094D-01
MO Center= -4.3D-01, 7.0D-01, -2.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.237393 15 O px 398 0.212130 15 O px
423 -0.193989 16 O px 427 -0.175942 16 O px
424 -0.165381 16 O py 390 0.163852 15 O px
307 0.158841 11 C pz 428 -0.157391 16 O py
Vector 48 Occ=2.000000D+00 E=-1.999569D-01
MO Center= 4.7D-02, 7.7D-01, -1.3D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.222185 16 O px 427 0.204280 16 O px
307 -0.194594 11 C pz 372 -0.185124 14 N s
394 -0.173952 15 O px 398 -0.163428 15 O px
425 0.156991 16 O pz 419 0.152836 16 O px
Vector 49 Occ=2.000000D+00 E=-1.961060D-01
MO Center= 2.2D+00, 1.4D+00, 2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.254901 3 O px 69 0.232329 3 O px
7 -0.226662 1 O px 11 -0.207356 1 O px
61 0.175289 3 O px 220 -0.166590 8 C pz
9 0.157390 1 O pz 3 -0.155489 1 O px
217 -0.152713 8 C s 131 -0.150061 5 C px
Vector 50 Occ=2.000000D+00 E=-1.930180D-01
MO Center= 1.3D+00, 1.2D+00, 1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.201218 3 O pz 71 0.191691 3 O pz
43 0.158445 2 N s 7 0.157429 1 O px
Vector 51 Occ=2.000000D+00 E=-1.845211D-01
MO Center= -3.1D-01, 1.0D+00, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.306584 15 O pz 400 0.288898 15 O pz
392 0.212459 15 O pz 424 0.213336 16 O py
428 0.185259 16 O py
Vector 52 Occ=2.000000D+00 E=-1.739381D-01
MO Center= 1.7D+00, 1.0D+00, 1.9D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261167 1 O py 67 -0.254872 3 O pz
12 0.238026 1 O py 71 -0.234036 3 O pz
132 -0.206725 5 C py 217 -0.189535 8 C s
4 0.182383 1 O py 131 -0.182530 5 C px
63 -0.177239 3 O pz 162 -0.172320 6 C pz
Vector 53 Occ=2.000000D+00 E=-1.643229D-01
MO Center= -1.1D+00, -1.3D+00, -7.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.258802 9 O pz 245 0.248427 9 O pz
237 0.179779 9 O pz 215 0.176998 8 C py
240 -0.176117 9 O py 244 -0.171765 9 O py
Vector 54 Occ=2.000000D+00 E=-1.535337D-01
MO Center= -1.1D+00, -9.4D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.257751 7 O pz 187 0.249569 7 O pz
162 0.180092 6 C pz 179 0.179389 7 O pz
181 0.163329 7 O px 185 0.154494 7 O px
132 0.151729 5 C py
Vector 55 Occ=2.000000D+00 E=-1.301950D-01
MO Center= -2.8D-01, -1.8D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.168760 11 C px 187 -0.153108 7 O pz
Vector 56 Occ=2.000000D+00 E=-4.551628D-02
MO Center= -1.8D-01, -4.0D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.177597 12 C px 210 0.170157 8 C px
330 -0.169736 12 C px 127 0.163547 5 C px
372 -0.160616 14 N s 214 0.158354 8 C px
300 0.158475 11 C s
Vector 57 Occ=0.000000D+00 E= 3.159435D-02
MO Center= 1.2D+00, 7.1D-01, 1.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.251886 2 N px 161 -0.236791 6 C py
36 0.216693 2 N px 305 0.179981 11 C px
69 -0.169690 3 O px 275 -0.168730 10 C s
42 -0.166574 2 N pz 11 -0.163452 1 O px
131 -0.162986 5 C px 334 -0.162567 12 C px
Vector 58 Occ=0.000000D+00 E= 3.477572D-02
MO Center= -6.5D-02, 9.7D-01, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.366925 14 N px 365 0.310404 14 N px
220 -0.308742 8 C pz 217 -0.290693 8 C s
130 0.285291 5 C s 352 -0.261739 13 H s
219 0.259007 8 C py 427 -0.242364 16 O px
398 -0.234357 15 O px 335 0.225987 12 C py
Vector 59 Occ=0.000000D+00 E= 8.160764D-02
MO Center= -1.2D+00, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.235728 10 C s 479 -2.005220 20 H s
489 -1.979201 21 H s 219 1.811818 8 C py
161 -1.281406 6 C py 499 -1.239483 22 H s
271 0.819423 10 C s 217 -0.787665 8 C s
449 -0.759493 17 H s 246 -0.732350 9 O s
Vector 60 Occ=0.000000D+00 E= 1.038157D-01
MO Center= -3.3D-01, -2.6D+00, 6.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.356530 18 H s 449 3.082196 17 H s
161 2.930255 6 C py 479 -2.929125 20 H s
133 -2.154655 5 C pz 130 -1.911539 5 C s
103 1.503014 4 C py 102 1.492380 4 C px
43 -1.370237 2 N s 219 -1.309656 8 C py
Vector 61 Occ=0.000000D+00 E= 1.097240D-01
MO Center= -2.0D+00, -5.0D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.831500 6 C py 352 -2.271214 13 H s
459 2.268813 18 H s 217 2.158015 8 C s
479 -2.086804 20 H s 219 -1.994377 8 C py
469 -1.809130 19 H s 275 -1.781140 10 C s
489 1.722370 21 H s 335 1.356094 12 C py
Vector 62 Occ=0.000000D+00 E= 1.181636D-01
MO Center= 4.0D-01, -5.3D-01, -1.4D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.764386 13 H s 335 -4.231822 12 C py
219 -4.054440 8 C py 217 3.318081 8 C s
499 3.302194 22 H s 275 -2.811427 10 C s
220 2.640026 8 C pz 103 2.127165 4 C py
131 2.127868 5 C px 133 2.035135 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.263045D-01
MO Center= -8.7D-01, -2.1D+00, 8.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -5.166987 17 H s 217 4.996709 8 C s
133 4.716715 5 C pz 131 4.315099 5 C px
479 -3.876382 20 H s 219 -3.612337 8 C py
489 3.081106 21 H s 104 -2.910012 4 C pz
162 2.828613 6 C pz 275 -2.763402 10 C s
Vector 64 Occ=0.000000D+00 E= 1.291413D-01
MO Center= 6.2D-01, -5.1D-01, -8.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 5.127259 13 H s 449 -3.669766 17 H s
335 -3.651181 12 C py 499 -3.453240 22 H s
133 2.882613 5 C pz 489 2.633468 21 H s
219 -1.961187 8 C py 131 1.733739 5 C px
334 -1.665514 12 C px 132 -1.293527 5 C py
Vector 65 Occ=0.000000D+00 E= 1.346457D-01
MO Center= -2.1D-01, -4.6D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.893052 6 C py 459 2.869917 18 H s
372 -1.909028 14 N s 219 -1.842284 8 C py
307 -1.789377 11 C pz 275 1.621478 10 C s
335 -1.600211 12 C py 352 1.563059 13 H s
104 -1.280453 4 C pz 133 1.062972 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.389117D-01
MO Center= -1.7D-01, -1.7D+00, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.119536 18 H s 307 -3.872752 11 C pz
161 3.773799 6 C py 449 -3.750083 17 H s
275 3.632871 10 C s 133 2.944051 5 C pz
220 2.913237 8 C pz 489 -2.868375 21 H s
104 -2.651956 4 C pz 372 -2.489245 14 N s
Vector 67 Occ=0.000000D+00 E= 1.564591D-01
MO Center= 6.3D-01, -4.2D-01, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.027959 2 N s 104 -6.003676 4 C pz
102 -3.631420 4 C px 130 -3.568399 5 C s
101 -2.985580 4 C s 132 2.954293 5 C py
219 -2.955169 8 C py 133 2.528785 5 C pz
131 2.369422 5 C px 217 2.365641 8 C s
Vector 68 Occ=0.000000D+00 E= 1.681796D-01
MO Center= -5.0D-01, -7.8D-01, -1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.588865 18 H s 489 -5.565043 21 H s
307 5.211591 11 C pz 449 -4.772077 17 H s
372 4.498271 14 N s 217 -4.127810 8 C s
132 -3.668132 5 C py 275 3.273191 10 C s
160 -3.139866 6 C px 159 -3.118540 6 C s
Vector 69 Occ=0.000000D+00 E= 1.692085D-01
MO Center= -4.5D-01, -2.2D+00, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.942967 18 H s 220 -4.618096 8 C pz
489 -4.023868 21 H s 217 -3.546592 8 C s
159 -3.244711 6 C s 161 3.077176 6 C py
162 -3.089583 6 C pz 132 -3.054941 5 C py
479 2.995327 20 H s 499 -2.713567 22 H s
Vector 70 Occ=0.000000D+00 E= 1.812655D-01
MO Center= -4.9D-01, -5.5D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.234219 5 C s 499 -2.141689 22 H s
352 -2.029688 13 H s 430 -1.943123 16 O s
219 1.927747 8 C py 278 -1.929687 10 C pz
161 -1.905232 6 C py 162 -1.898251 6 C pz
101 1.779370 4 C s 489 1.615318 21 H s
Vector 71 Occ=0.000000D+00 E= 1.864014D-01
MO Center= 4.7D-01, -5.0D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.987891 6 C py 307 -6.888608 11 C pz
459 6.525343 18 H s 219 -5.938267 8 C py
372 -5.027657 14 N s 217 4.951757 8 C s
43 -4.517589 2 N s 103 4.454985 4 C py
306 3.878938 11 C py 275 -3.616683 10 C s
Vector 72 Occ=0.000000D+00 E= 1.910687D-01
MO Center= -2.6D-01, 3.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.633470 10 C s 220 4.343025 8 C pz
131 3.359547 5 C px 217 2.757830 8 C s
133 2.643181 5 C pz 372 2.599398 14 N s
218 2.583287 8 C px 336 -2.404057 12 C pz
449 -2.271629 17 H s 161 -2.181790 6 C py
Vector 73 Occ=0.000000D+00 E= 1.976851D-01
MO Center= -3.6D-01, -6.0D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.917914 10 C s 43 -6.371610 2 N s
372 -4.400924 14 N s 219 3.621293 8 C py
489 -3.344184 21 H s 220 3.042399 8 C pz
161 -2.949667 6 C py 218 2.650605 8 C px
304 2.554936 11 C s 14 2.538103 1 O s
Vector 74 Occ=0.000000D+00 E= 2.003976D-01
MO Center= -1.1D-01, -2.1D+00, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.666210 10 C s 219 6.074534 8 C py
161 -5.246112 6 C py 43 5.213221 2 N s
459 -4.225747 18 H s 103 -4.053360 4 C py
217 -3.891529 8 C s 489 -3.575035 21 H s
130 3.184733 5 C s 162 -2.798842 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.042454D-01
MO Center= -1.4D+00, -1.2D+00, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.671246 8 C py 275 6.325657 10 C s
217 -5.005307 8 C s 220 4.961848 8 C pz
277 4.505896 10 C py 305 4.166631 11 C px
479 4.064944 20 H s 459 -3.333793 18 H s
276 2.998369 10 C px 246 2.982881 9 O s
Vector 76 Occ=0.000000D+00 E= 2.112795D-01
MO Center= -2.6D-01, -8.1D-01, -1.4D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 4.443636 21 H s 401 4.230853 15 O s
275 4.074745 10 C s 374 -3.688810 14 N py
499 -3.634568 22 H s 278 -3.235535 10 C pz
449 3.175645 17 H s 43 -3.099530 2 N s
479 -3.053730 20 H s 459 -2.527025 18 H s
Vector 77 Occ=0.000000D+00 E= 2.139226D-01
MO Center= -4.9D-01, -1.1D+00, -6.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.259974 18 H s 162 -5.178202 6 C pz
217 -4.791032 8 C s 43 -4.383657 2 N s
479 -4.023867 20 H s 161 4.003456 6 C py
132 -3.697110 5 C py 104 3.521723 4 C pz
159 -3.389228 6 C s 275 3.387169 10 C s
Vector 78 Occ=0.000000D+00 E= 2.220518D-01
MO Center= 7.0D-02, -1.4D+00, 2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.642088 10 C s 133 -4.794253 5 C pz
449 4.013627 17 H s 131 -3.962986 5 C px
499 -3.708897 22 H s 489 -3.297211 21 H s
220 -2.962617 8 C pz 217 -2.863790 8 C s
401 -2.730492 15 O s 430 2.683064 16 O s
Vector 79 Occ=0.000000D+00 E= 2.274750D-01
MO Center= -3.8D-01, -1.2D+00, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.466030 10 C s 459 6.376909 18 H s
161 5.194350 6 C py 219 4.290635 8 C py
372 -4.005310 14 N s 489 -3.680908 21 H s
217 -3.566672 8 C s 401 3.151388 15 O s
307 -2.944645 11 C pz 159 -2.862354 6 C s
Vector 80 Occ=0.000000D+00 E= 2.306607D-01
MO Center= 6.3D-01, 1.3D+00, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.370794 12 C py 352 -8.419508 13 H s
133 -6.369072 5 C pz 220 -4.221472 8 C pz
334 3.974639 12 C px 307 3.777361 11 C pz
217 -3.747648 8 C s 131 -3.636954 5 C px
219 3.645848 8 C py 160 -3.544497 6 C px
Vector 81 Occ=0.000000D+00 E= 2.331366D-01
MO Center= 4.9D-01, -7.8D-01, 1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.299529 14 N s 14 5.005501 1 O s
307 4.719187 11 C pz 401 -4.277417 15 O s
489 4.200978 21 H s 43 -3.758292 2 N s
449 -3.755118 17 H s 220 -3.668400 8 C pz
162 3.459574 6 C pz 219 -3.157336 8 C py
Vector 82 Occ=0.000000D+00 E= 2.363686D-01
MO Center= -5.2D-01, 5.8D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.235925 14 N s 307 7.940882 11 C pz
218 -6.110003 8 C px 104 5.420666 4 C pz
305 5.309852 11 C px 336 -4.880831 12 C pz
219 -4.786171 8 C py 335 -4.286120 12 C py
401 -3.912316 15 O s 220 -3.682391 8 C pz
Vector 83 Occ=0.000000D+00 E= 2.381193D-01
MO Center= -1.2D-01, -4.5D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.792495 2 N s 218 6.635424 8 C px
220 5.742268 8 C pz 104 -5.204036 4 C pz
131 4.864840 5 C px 161 4.834653 6 C py
14 -4.251585 1 O s 102 -4.175593 4 C px
307 -4.023323 11 C pz 133 3.936515 5 C pz
Vector 84 Occ=0.000000D+00 E= 2.421235D-01
MO Center= -1.0D+00, -1.9D+00, -7.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.474535 8 C s 219 -15.106168 8 C py
160 12.462103 6 C px 130 -12.222029 5 C s
162 11.594924 6 C pz 132 10.764459 5 C py
131 10.092372 5 C px 101 -8.581315 4 C s
103 8.446066 4 C py 104 -8.289217 4 C pz
Vector 85 Occ=0.000000D+00 E= 2.493792D-01
MO Center= -7.9D-01, -1.1D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.428390 10 C s 162 3.928169 6 C pz
449 3.833546 17 H s 220 3.758133 8 C pz
333 -3.518065 12 C s 133 -3.451086 5 C pz
352 3.434308 13 H s 130 -3.354523 5 C s
335 -2.788580 12 C py 278 2.635856 10 C pz
Vector 86 Occ=0.000000D+00 E= 2.569187D-01
MO Center= 2.2D-01, -1.5D+00, 1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.063599 10 C s 133 7.726462 5 C pz
220 7.164514 8 C pz 449 -7.101537 17 H s
104 -6.641660 4 C pz 162 6.417733 6 C pz
131 6.379069 5 C px 43 5.749238 2 N s
14 -5.500746 1 O s 130 -5.493525 5 C s
Vector 87 Occ=0.000000D+00 E= 2.616497D-01
MO Center= 6.4D-02, -8.8D-02, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.017170 6 C pz 217 10.978436 8 C s
130 -7.967124 5 C s 132 7.915348 5 C py
306 -7.152156 11 C py 160 6.960923 6 C px
220 6.774862 8 C pz 459 -6.236020 18 H s
159 5.911577 6 C s 334 -5.521572 12 C px
Vector 88 Occ=0.000000D+00 E= 2.677350D-01
MO Center= -4.1D-01, -2.9D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 15.361857 6 C pz 131 12.429920 5 C px
217 11.338820 8 C s 305 -11.176021 11 C px
132 8.952140 5 C py 130 -8.796852 5 C s
102 -8.105747 4 C px 459 -7.625624 18 H s
159 6.748077 6 C s 103 6.191396 4 C py
Vector 89 Occ=0.000000D+00 E= 2.699232D-01
MO Center= 1.2D-01, -2.6D-01, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.188990 11 C pz 372 13.749014 14 N s
220 -9.042219 8 C pz 430 -7.763807 16 O s
104 6.792306 4 C pz 336 -6.509829 12 C pz
489 -4.654918 21 H s 375 -4.488402 14 N pz
159 -3.577409 6 C s 335 3.413540 12 C py
Vector 90 Occ=0.000000D+00 E= 2.726726D-01
MO Center= 2.1D-01, -4.1D-01, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.438816 2 N s 104 -10.595148 4 C pz
133 8.780034 5 C pz 459 8.688519 18 H s
307 -7.443757 11 C pz 132 6.543349 5 C py
131 6.008807 5 C px 220 5.892358 8 C pz
489 -5.588468 21 H s 449 -5.008568 17 H s
Vector 91 Occ=0.000000D+00 E= 2.774896D-01
MO Center= 6.6D-02, -7.7D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.526253 8 C pz 162 14.511951 6 C pz
217 14.116285 8 C s 131 11.945956 5 C px
132 11.290430 5 C py 130 -11.088736 5 C s
160 8.999689 6 C px 101 -8.539471 4 C s
159 7.852844 6 C s 307 -7.511617 11 C pz
Vector 92 Occ=0.000000D+00 E= 2.833401D-01
MO Center= 4.1D-01, 7.8D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.207597 14 N s 401 -7.146677 15 O s
45 -6.991458 2 N py 72 5.833101 3 O s
162 -5.837189 6 C pz 14 -5.746980 1 O s
132 -5.753651 5 C py 374 5.468269 14 N py
219 5.180314 8 C py 336 5.067295 12 C pz
Vector 93 Occ=0.000000D+00 E= 2.862677D-01
MO Center= 8.5D-01, 1.2D-01, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.137214 2 N s 161 -7.865558 6 C py
72 -6.708534 3 O s 103 -6.526812 4 C py
219 6.161487 8 C py 102 -6.111510 4 C px
459 -6.127530 18 H s 335 5.999513 12 C py
307 5.285704 11 C pz 306 -5.117425 11 C py
Vector 94 Occ=0.000000D+00 E= 2.914398D-01
MO Center= 4.3D-02, -8.2D-01, 8.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.064544 5 C py 217 20.045633 8 C s
162 18.108245 6 C pz 131 17.768418 5 C px
130 -16.202268 5 C s 160 14.516398 6 C px
220 13.799279 8 C pz 101 -12.063238 4 C s
306 -11.655980 11 C py 159 7.794335 6 C s
Vector 95 Occ=0.000000D+00 E= 2.982368D-01
MO Center= 1.3D-01, -7.3D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.042973 8 C py 131 -6.273303 5 C px
217 -5.649361 8 C s 72 5.619939 3 O s
132 -5.583477 5 C py 336 5.484665 12 C pz
45 -5.382085 2 N py 162 -4.485157 6 C pz
14 -4.338708 1 O s 374 3.992395 14 N py
Vector 96 Occ=0.000000D+00 E= 3.019168D-01
MO Center= -2.3D-01, 3.2D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.365232 2 N s 372 9.654048 14 N s
220 -8.820587 8 C pz 102 -8.243342 4 C px
307 7.692463 11 C pz 104 -6.046866 4 C pz
219 -5.982694 8 C py 304 -4.843303 11 C s
218 -4.560693 8 C px 103 -4.083042 4 C py
Vector 97 Occ=0.000000D+00 E= 3.056633D-01
MO Center= -3.4D-01, -3.6D-01, 6.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -17.646933 4 C pz 219 -16.905933 8 C py
43 16.294687 2 N s 307 -16.251785 11 C pz
217 15.099036 8 C s 131 12.662468 5 C px
162 12.515217 6 C pz 130 -11.330683 5 C s
220 10.860033 8 C pz 102 -9.893520 4 C px
Vector 98 Occ=0.000000D+00 E= 3.165663D-01
MO Center= -1.5D-01, -1.1D+00, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.681884 14 N s 307 9.609217 11 C pz
131 6.989731 5 C px 162 6.166642 6 C pz
130 -5.255961 5 C s 275 5.148119 10 C s
133 4.193660 5 C pz 336 -4.144216 12 C pz
449 -4.055953 17 H s 489 -3.785929 21 H s
Vector 99 Occ=0.000000D+00 E= 3.190443D-01
MO Center= 5.5D-01, 4.9D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.947086 6 C pz 217 10.258243 8 C s
130 -9.789767 5 C s 132 9.778095 5 C py
160 8.115574 6 C px 336 -7.450608 12 C pz
131 7.240524 5 C px 101 -6.248650 4 C s
220 5.948546 8 C pz 459 -4.841452 18 H s
Vector 100 Occ=0.000000D+00 E= 3.293628D-01
MO Center= -3.7D-01, 2.1D-01, -6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.348724 14 N s 307 12.420731 11 C pz
104 8.122421 4 C pz 217 -7.069344 8 C s
43 -6.430528 2 N s 220 -6.374496 8 C pz
162 -5.768514 6 C pz 219 5.768876 8 C py
159 -5.233922 6 C s 300 -4.577452 11 C s
Vector 101 Occ=0.000000D+00 E= 3.323767D-01
MO Center= 3.3D-01, -3.2D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.752240 8 C pz 307 -12.002507 11 C pz
275 11.577091 10 C s 43 -10.802885 2 N s
217 10.278858 8 C s 159 8.351535 6 C s
103 8.164512 4 C py 131 6.507969 5 C px
132 6.452346 5 C py 101 -6.358161 4 C s
Vector 102 Occ=0.000000D+00 E= 3.432340D-01
MO Center= 3.4D-01, -4.1D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.569235 8 C s 219 -21.700696 8 C py
162 17.950189 6 C pz 131 15.872867 5 C px
132 15.730722 5 C py 160 12.743228 6 C px
130 -12.663422 5 C s 43 -12.120040 2 N s
103 11.340267 4 C py 275 -10.186782 10 C s
Vector 103 Occ=0.000000D+00 E= 3.454226D-01
MO Center= 2.8D-01, 3.8D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 6.411503 12 C pz 104 -5.536356 4 C pz
307 -4.445918 11 C pz 162 -4.370643 6 C pz
133 3.964193 5 C pz 220 3.873664 8 C pz
103 -3.557446 4 C py 131 -3.262155 5 C px
102 2.441837 4 C px 217 -2.411238 8 C s
Vector 104 Occ=0.000000D+00 E= 3.492163D-01
MO Center= -7.8D-01, -7.0D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.833559 5 C s 372 -11.855026 14 N s
217 -10.738065 8 C s 162 -10.152044 6 C pz
220 -9.388743 8 C pz 219 8.154509 8 C py
103 -8.020918 4 C py 101 7.569664 4 C s
161 -7.243436 6 C py 160 -6.921517 6 C px
Vector 105 Occ=0.000000D+00 E= 3.529346D-01
MO Center= -4.2D-01, -1.1D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.479315 10 C s 220 8.654365 8 C pz
307 -8.649417 11 C pz 43 8.281192 2 N s
372 -5.897318 14 N s 219 5.503133 8 C py
374 -5.370103 14 N py 103 -4.426014 4 C py
217 -4.348334 8 C s 401 4.111612 15 O s
Vector 106 Occ=0.000000D+00 E= 3.672315D-01
MO Center= -2.2D-02, -9.9D-03, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.564859 14 N s 217 -8.305015 8 C s
219 6.753472 8 C py 336 6.506537 12 C pz
162 -4.822866 6 C pz 159 -4.524352 6 C s
103 -4.439118 4 C py 307 3.966391 11 C pz
334 3.694673 12 C px 132 -3.610135 5 C py
Vector 107 Occ=0.000000D+00 E= 3.700541D-01
MO Center= 3.5D-01, -5.7D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.316368 8 C s 132 17.633525 5 C py
220 16.467902 8 C pz 131 14.511490 5 C px
130 -13.141352 5 C s 160 11.855381 6 C px
162 11.353315 6 C pz 101 -11.144702 4 C s
307 -11.122386 11 C pz 104 -9.963432 4 C pz
Vector 108 Occ=0.000000D+00 E= 3.773605D-01
MO Center= 2.5D-01, -3.8D-04, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.126339 8 C s 133 9.885798 5 C pz
131 9.418393 5 C px 336 -9.210122 12 C pz
220 7.947009 8 C pz 130 -7.618510 5 C s
307 6.413289 11 C pz 162 6.347130 6 C pz
101 -6.260863 4 C s 160 5.949592 6 C px
Vector 109 Occ=0.000000D+00 E= 3.852126D-01
MO Center= 1.3D-02, -5.2D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.608877 8 C s 131 13.963130 5 C px
220 12.825028 8 C pz 275 -11.974416 10 C s
132 11.444408 5 C py 162 11.437064 6 C pz
130 -10.616022 5 C s 219 -9.038583 8 C py
159 8.501996 6 C s 160 8.495754 6 C px
Vector 110 Occ=0.000000D+00 E= 3.859264D-01
MO Center= 6.1D-01, 3.1D-01, 9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -7.626044 6 C py 131 7.122990 5 C px
132 5.766482 5 C py 219 5.551680 8 C py
306 -5.502589 11 C py 220 5.254521 8 C pz
335 5.247153 12 C py 459 -5.123086 18 H s
102 -5.021106 4 C px 217 4.171482 8 C s
Vector 111 Occ=0.000000D+00 E= 3.891753D-01
MO Center= -2.5D-01, -4.2D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.146074 10 C s 219 11.632096 8 C py
220 9.755062 8 C pz 305 8.341791 11 C px
161 -6.852167 6 C py 459 -4.599155 18 H s
372 -4.492128 14 N s 334 -4.321512 12 C px
132 4.080459 5 C py 218 -4.034021 8 C px
Vector 112 Occ=0.000000D+00 E= 3.956729D-01
MO Center= 5.4D-02, -9.5D-02, 5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.683190 10 C s 372 -6.092239 14 N s
220 5.174650 8 C pz 335 -4.065982 12 C py
305 3.955128 11 C px 334 -3.920657 12 C px
160 3.488624 6 C px 219 3.436075 8 C py
307 -3.238818 11 C pz 46 -2.807748 2 N pz
Vector 113 Occ=0.000000D+00 E= 4.007412D-01
MO Center= 1.2D-01, 3.4D-01, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.921490 8 C pz 130 -18.582035 5 C s
217 15.887055 8 C s 131 15.262412 5 C px
162 14.182788 6 C pz 101 -13.802829 4 C s
104 -12.534114 4 C pz 219 -11.924843 8 C py
132 11.460673 5 C py 103 9.936380 4 C py
Vector 114 Occ=0.000000D+00 E= 4.048472D-01
MO Center= 1.3D-01, 2.3D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.763348 8 C py 275 11.845360 10 C s
217 -11.195201 8 C s 335 10.096414 12 C py
162 -8.791303 6 C pz 130 7.900833 5 C s
132 -6.800254 5 C py 160 -6.829720 6 C px
334 6.572751 12 C px 352 -6.565036 13 H s
Vector 115 Occ=0.000000D+00 E= 4.073532D-01
MO Center= -5.5D-01, -8.1D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.986384 8 C s 162 19.117327 6 C pz
220 18.135175 8 C pz 130 -17.897676 5 C s
132 17.666380 5 C py 160 16.959250 6 C px
131 14.387785 5 C px 104 -12.588956 4 C pz
101 -12.157121 4 C s 159 10.273528 6 C s
Vector 116 Occ=0.000000D+00 E= 4.142695D-01
MO Center= -4.9D-01, -5.7D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -14.479696 11 C pz 161 13.851910 6 C py
372 -9.176788 14 N s 220 9.128462 8 C pz
459 9.161269 18 H s 275 8.392342 10 C s
306 4.819132 11 C py 336 4.492420 12 C pz
104 -3.252084 4 C pz 375 3.201233 14 N pz
Vector 117 Occ=0.000000D+00 E= 4.229695D-01
MO Center= 3.5D-01, 5.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.928343 2 N py 14 5.433858 1 O s
72 -5.441478 3 O s 103 -4.629150 4 C py
372 4.548255 14 N s 275 4.073407 10 C s
335 4.051967 12 C py 46 -3.653110 2 N pz
333 -3.042570 12 C s 132 3.003207 5 C py
Vector 118 Occ=0.000000D+00 E= 4.259020D-01
MO Center= 3.3D-01, 3.2D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.499115 11 C pz 104 9.905401 4 C pz
220 -9.704973 8 C pz 336 -9.573828 12 C pz
372 9.495557 14 N s 133 -7.563356 5 C pz
46 -7.180331 2 N pz 275 -6.356142 10 C s
45 5.991750 2 N py 103 -5.575384 4 C py
Vector 119 Occ=0.000000D+00 E= 4.311010D-01
MO Center= -7.9D-01, -4.4D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.387867 8 C pz 307 -11.275910 11 C pz
374 -9.274599 14 N py 132 6.696106 5 C py
430 -5.765836 16 O s 219 5.529081 8 C py
401 5.331962 15 O s 305 -5.232297 11 C px
160 5.201743 6 C px 300 -5.077181 11 C s
Vector 120 Occ=0.000000D+00 E= 4.389773D-01
MO Center= -8.2D-02, 1.3D-01, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.383972 12 C pz 220 -9.101674 8 C pz
217 -8.369960 8 C s 130 6.613522 5 C s
162 -5.840742 6 C pz 103 -5.785103 4 C py
132 -5.563118 5 C py 160 -5.437525 6 C px
213 5.207211 8 C s 373 5.088955 14 N px
Vector 121 Occ=0.000000D+00 E= 4.431593D-01
MO Center= 8.5D-02, -2.3D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 10.682089 4 C py 217 9.186959 8 C s
131 8.415397 5 C px 45 -7.600905 2 N py
162 7.390653 6 C pz 219 -6.727102 8 C py
102 -5.877701 4 C px 130 -5.440156 5 C s
218 4.989795 8 C px 159 4.580699 6 C s
Vector 122 Occ=0.000000D+00 E= 4.451084D-01
MO Center= -5.3D-01, -2.6D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.361597 6 C pz 275 6.864511 10 C s
374 6.805446 14 N py 132 6.638396 5 C py
335 6.457844 12 C py 430 5.403032 16 O s
372 -5.336441 14 N s 217 5.203037 8 C s
130 -5.018878 5 C s 336 -5.021182 12 C pz
Vector 123 Occ=0.000000D+00 E= 4.470546D-01
MO Center= -1.0D+00, -8.3D-01, -6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.827181 8 C py 162 -7.453343 6 C pz
217 -6.316466 8 C s 131 -6.045759 5 C px
246 5.812874 9 O s 430 5.213021 16 O s
132 -5.177483 5 C py 374 4.591271 14 N py
335 4.525256 12 C py 130 4.150949 5 C s
Vector 124 Occ=0.000000D+00 E= 4.503349D-01
MO Center= -3.8D-01, 2.8D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.767401 8 C py 275 9.499767 10 C s
307 8.216001 11 C pz 306 -7.940001 11 C py
104 7.318824 4 C pz 217 -7.225440 8 C s
132 -6.452200 5 C py 159 -6.338685 6 C s
220 -6.195278 8 C pz 305 5.126223 11 C px
Vector 125 Occ=0.000000D+00 E= 4.527204D-01
MO Center= -7.6D-01, -5.3D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.908957 6 C py 219 -7.543961 8 C py
220 6.587825 8 C pz 459 6.290862 18 H s
45 -5.750423 2 N py 275 -5.732009 10 C s
307 -5.693950 11 C pz 103 5.597363 4 C py
188 -5.048551 7 O s 372 4.900356 14 N s
Vector 126 Occ=0.000000D+00 E= 4.626658D-01
MO Center= -2.9D-01, -1.9D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.243535 2 N s 246 -5.285908 9 O s
336 -5.148759 12 C pz 217 4.717601 8 C s
220 4.737190 8 C pz 335 4.520050 12 C py
14 -4.463616 1 O s 159 4.174686 6 C s
352 -3.888617 13 H s 374 -3.583004 14 N py
Vector 127 Occ=0.000000D+00 E= 4.628914D-01
MO Center= 4.1D-01, 4.7D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.689029 11 C pz 375 -7.041974 14 N pz
401 6.667203 15 O s 305 -6.474584 11 C px
374 -6.143739 14 N py 430 -5.998507 16 O s
218 4.926970 8 C px 336 -4.553667 12 C pz
219 -3.993961 8 C py 162 3.871993 6 C pz
Vector 128 Occ=0.000000D+00 E= 4.695697D-01
MO Center= -9.9D-02, -2.3D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.550823 8 C pz 372 7.272882 14 N s
162 6.985425 6 C pz 307 -6.863270 11 C pz
159 5.667826 6 C s 217 5.158280 8 C s
104 -4.744225 4 C pz 306 -4.599754 11 C py
336 4.345652 12 C pz 430 -3.981412 16 O s
Vector 129 Occ=0.000000D+00 E= 4.772074D-01
MO Center= -1.8D-01, 2.8D-02, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.447632 8 C s 220 7.582133 8 C pz
307 -7.142211 11 C pz 46 -5.389541 2 N pz
131 5.244397 5 C px 213 4.829918 8 C s
334 -4.804039 12 C px 133 4.423941 5 C pz
14 4.213742 1 O s 159 4.133383 6 C s
Vector 130 Occ=0.000000D+00 E= 4.796721D-01
MO Center= 9.1D-02, -3.8D-02, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.422851 14 N s 162 8.300220 6 C pz
132 7.349184 5 C py 217 7.174134 8 C s
130 -6.999897 5 C s 219 -6.854011 8 C py
104 -6.697772 4 C pz 155 -6.647083 6 C s
160 5.957997 6 C px 430 -5.641380 16 O s
Vector 131 Occ=0.000000D+00 E= 4.843098D-01
MO Center= -6.9D-01, -4.1D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.044434 8 C pz 372 -17.234555 14 N s
307 -13.049044 11 C pz 217 11.430882 8 C s
131 10.314319 5 C px 159 8.117247 6 C s
101 -8.030683 4 C s 132 7.930946 5 C py
130 -7.500665 5 C s 104 -7.202294 4 C pz
Vector 132 Occ=0.000000D+00 E= 4.906161D-01
MO Center= -5.9D-01, 1.4D-01, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -16.384086 14 N s 217 16.262581 8 C s
162 14.044646 6 C pz 220 13.516803 8 C pz
132 13.444648 5 C py 307 -12.846680 11 C pz
131 11.503390 5 C px 130 -11.009479 5 C s
159 9.843300 6 C s 160 9.641817 6 C px
Vector 133 Occ=0.000000D+00 E= 4.953371D-01
MO Center= 2.9D-01, 3.3D-02, 1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.356609 8 C s 131 25.726944 5 C px
132 23.052679 5 C py 162 22.018554 6 C pz
160 18.669130 6 C px 130 -18.354414 5 C s
133 17.236505 5 C pz 104 -16.231339 4 C pz
219 -15.992286 8 C py 220 15.804496 8 C pz
Vector 134 Occ=0.000000D+00 E= 5.021722D-01
MO Center= -5.7D-01, -5.8D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.689383 14 N s 104 -9.139456 4 C pz
14 -8.796046 1 O s 188 8.230633 7 O s
401 -7.684631 15 O s 133 7.344489 5 C pz
46 6.962999 2 N pz 43 6.662989 2 N s
374 6.298192 14 N py 220 5.578009 8 C pz
center of mass
--------------
x = -0.02416522 y = -0.00339716 z = 0.05230444
moments of inertia (a.u.)
------------------
4416.806842260692 -933.588162300629 -1154.730409289363
-933.588162300629 4174.959078792369 -261.879711517233
-1154.730409289363 -261.879711517233 2964.230694834983
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.128845 3.310837 3.310837 -6.750519
1 0 1 0 -1.034018 5.095934 5.095934 -11.225886
1 0 0 1 -0.835568 -2.544964 -2.544964 4.254360
2 2 0 0 -80.242727 -391.199510 -391.199510 702.156292
2 1 1 0 -8.099098 -249.788400 -249.788400 491.477703
2 1 0 1 -7.857305 -296.789280 -296.789280 585.721255
2 0 2 0 -75.628393 -475.824539 -475.824539 876.020685
2 0 1 1 3.325183 -74.231741 -74.231741 151.788665
2 0 0 2 -92.237765 -770.372129 -770.372129 1448.506494
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.097132 1.054083 5.987953 -0.003503 0.001131 -0.005945
2 N 3.453177 2.145509 4.048404 -0.000088 -0.005680 0.004395
3 O 4.263766 4.260899 3.459255 0.003156 0.005113 0.000359
4 C 1.646337 0.869558 2.375952 0.001265 0.001116 0.002194
5 C 0.859925 -1.527808 3.026461 0.002832 0.001693 -0.001371
6 C -1.223654 -2.788458 1.663101 0.004052 -0.000887 -0.007978
7 O -3.716712 -2.627143 3.179676 -0.004152 0.002721 0.003729
8 C -1.513044 -1.745887 -0.892611 -0.001503 -0.004926 0.005504
9 O -3.131801 -2.933887 -2.571176 -0.000486 0.000867 0.000991
10 C -2.245923 -5.258186 -3.579631 0.000153 0.000563 -0.000209
11 C -0.551389 0.617766 -1.488392 0.000529 0.003006 -0.001283
12 C 0.921080 2.092737 0.146112 -0.002667 -0.000329 0.001410
13 H 1.662593 3.902453 -0.406806 0.001339 0.000779 -0.000934
14 N -0.894377 1.621742 -4.057206 0.000781 -0.007111 -0.006052
15 O -1.554863 3.854467 -4.260953 -0.001542 0.007411 0.002011
16 O -0.415285 0.234791 -5.848543 0.001493 -0.000751 0.002782
17 H 1.527942 -2.401052 4.741129 -0.001782 -0.001172 0.000933
18 H -1.026013 -4.840659 1.677809 -0.000017 0.000698 0.000772
19 H -4.369671 -0.973869 2.814232 0.001215 -0.003404 -0.001280
20 H -3.679481 -5.912626 -4.905612 -0.000276 -0.000675 -0.000186
21 H -2.016239 -6.690948 -2.104671 -0.000699 -0.000525 0.000112
22 H -0.459146 -4.983947 -4.575751 -0.000099 0.000363 0.000046
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.61 |
----------------------------------------
| WALL | 0.01 | 19.24 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -831.89643589 -1.4D-03 0.00734 0.00157 0.10457 0.37886 1294.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.22602 -0.00648
2 Stretch 2 3 1.23866 0.00562
3 Stretch 2 4 1.46744 -0.00074
4 Stretch 4 5 1.37881 0.00057
5 Stretch 4 12 1.39951 0.00037
6 Stretch 5 6 1.47690 0.00100
7 Stretch 5 17 1.07787 0.00070
8 Stretch 6 7 1.54655 0.00374
9 Stretch 6 8 1.46863 -0.00413
10 Stretch 6 18 1.09103 -0.00069
11 Stretch 7 19 0.96031 -0.00328
12 Stretch 8 9 1.38492 0.00012
13 Stretch 8 11 1.38667 0.00425
14 Stretch 9 10 1.42034 0.00002
15 Stretch 10 20 1.08985 0.00053
16 Stretch 10 21 1.09491 0.00037
17 Stretch 10 22 1.09221 -0.00006
18 Stretch 11 12 1.40160 0.00116
19 Stretch 11 14 1.47073 0.00091
20 Stretch 12 13 1.07550 0.00144
21 Stretch 14 15 1.23683 0.00734
22 Stretch 14 16 1.22537 -0.00139
23 Bend 1 2 3 122.69645 0.00018
24 Bend 1 2 4 117.98485 -0.00302
25 Bend 2 4 5 117.99814 -0.00172
26 Bend 2 4 12 118.31879 0.00245
27 Bend 3 2 4 119.31870 0.00284
28 Bend 4 5 6 121.26310 0.00136
29 Bend 4 5 17 120.37395 0.00023
30 Bend 4 12 11 114.53232 -0.00077
31 Bend 4 12 13 122.76240 0.00037
32 Bend 5 4 12 123.59227 -0.00073
33 Bend 5 6 7 111.00298 -0.00056
34 Bend 5 6 8 110.97776 0.00071
35 Bend 5 6 18 111.99669 -0.00021
36 Bend 6 5 17 117.54291 -0.00165
37 Bend 6 7 19 104.63857 -0.00105
38 Bend 6 8 9 118.98631 -0.00000
39 Bend 6 8 11 120.66074 0.00017
40 Bend 7 6 8 111.60316 -0.00015
41 Bend 7 6 18 97.64370 -0.00005
42 Bend 8 6 18 112.98465 0.00011
43 Bend 8 9 10 115.46285 0.00098
44 Bend 8 11 12 124.47344 -0.00058
45 Bend 8 11 14 119.38619 0.00049
46 Bend 9 8 11 119.38138 -0.00018
47 Bend 9 10 20 106.69849 0.00029
48 Bend 9 10 21 111.62033 0.00002
49 Bend 9 10 22 110.60936 -0.00024
50 Bend 11 12 13 122.06004 0.00036
51 Bend 11 14 15 117.42093 -0.00112
52 Bend 11 14 16 118.23647 -0.00111
53 Bend 12 11 14 115.96491 0.00008
54 Bend 15 14 16 124.27720 0.00218
55 Bend 20 10 21 108.43266 -0.00039
56 Bend 20 10 22 109.51625 0.00004
57 Bend 21 10 22 109.87374 0.00027
58 Torsion 1 2 4 5 -2.72493 -0.00013
59 Torsion 1 2 4 12 -179.38600 -0.00010
60 Torsion 2 4 5 6 170.90393 0.00000
61 Torsion 2 4 5 17 1.52843 0.00051
62 Torsion 2 4 12 11 172.32794 0.00019
63 Torsion 2 4 12 13 1.37172 0.00047
64 Torsion 3 2 4 5 177.29240 -0.00003
65 Torsion 3 2 4 12 0.63133 0.00000
66 Torsion 4 5 6 7 -100.85083 0.00019
67 Torsion 4 5 6 8 23.86984 0.00012
68 Torsion 4 5 6 18 151.16503 0.00067
69 Torsion 4 12 11 8 7.66893 0.00013
70 Torsion 4 12 11 14 -167.47006 0.00039
71 Torsion 5 4 12 11 -4.13260 0.00026
72 Torsion 5 4 12 13 -175.08882 0.00054
73 Torsion 5 6 7 19 81.39813 0.00080
74 Torsion 5 6 8 9 170.96589 0.00074
75 Torsion 5 6 8 11 -20.37998 0.00068
76 Torsion 6 5 4 12 -12.62493 0.00007
77 Torsion 6 8 9 10 -73.66877 0.00024
78 Torsion 6 8 11 12 5.64726 -0.00044
79 Torsion 6 8 11 14 -179.36884 -0.00072
80 Torsion 7 6 5 17 68.81450 -0.00012
81 Torsion 7 6 8 9 -64.65332 0.00043
82 Torsion 7 6 8 11 104.00081 0.00038
83 Torsion 8 6 5 17 -166.46483 -0.00019
84 Torsion 8 6 7 19 -42.96851 0.00039
85 Torsion 8 9 10 20 -177.85885 0.00001
86 Torsion 8 9 10 21 63.84762 0.00029
87 Torsion 8 9 10 22 -58.81735 0.00010
88 Torsion 8 11 12 13 178.69584 -0.00014
89 Torsion 8 11 14 15 135.51611 0.00051
90 Torsion 8 11 14 16 -47.29787 -0.00054
91 Torsion 9 8 6 18 44.21304 0.00035
92 Torsion 9 8 11 12 174.25703 -0.00047
93 Torsion 9 8 11 14 -10.75908 -0.00076
94 Torsion 10 9 8 11 117.52975 0.00025
95 Torsion 11 8 6 18 -147.13283 0.00029
96 Torsion 12 4 5 17 177.99957 0.00058
97 Torsion 12 11 14 15 -49.08244 0.00022
98 Torsion 12 11 14 16 128.10359 -0.00083
99 Torsion 13 12 11 14 3.55686 0.00011
100 Torsion 17 5 6 18 -39.16963 0.00036
101 Torsion 18 6 7 19 -161.45133 0.00035
Restricting large step in mode 1 eval= 9.1D-04 step= 7.6D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.49144E-07
Largest S eigenvalue : 6.44703E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
8.49D-07 1.22D-06 2.10D-06 5.19D-06 6.45D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1230.3
Time prior to 1st pass: 1230.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8940522179 -1.86D+03 6.82D-04 2.08D-02 1239.9
d= 0,ls=0.0,diis 2 -831.8972825816 -3.23D-03 8.63D-05 3.75D-04 1249.6
d= 0,ls=0.0,diis 3 -831.8972426911 3.99D-05 4.57D-05 1.01D-03 1259.3
d= 0,ls=0.0,diis 4 -831.8973238590 -8.12D-05 2.29D-05 1.42D-04 1269.0
d= 0,ls=0.0,diis 5 -831.8973338702 -1.00D-05 8.35D-06 4.32D-05 1278.7
d= 0,ls=0.0,diis 6 -831.8973378635 -3.99D-06 3.29D-06 1.82D-06 1288.4
d= 0,ls=0.0,diis 7 -831.8973380245 -1.61D-07 1.28D-06 3.14D-07 1298.1
Total DFT energy = -831.897338024535
One electron energy = -3190.030602366035
Coulomb energy = 1438.506618931032
Exchange-Corr. energy = -106.090871191041
Nuclear repulsion energy = 1025.717516601509
Numeric. integr. density = 112.000014584126
Total iterative time = 67.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004251D+01
MO Center= 4.4D-01, -8.3D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565186 5 C s 118 0.452663 5 C s
Vector 16 Occ=2.000000D+00 E=-1.111168D+00
MO Center= -5.1D-01, 9.5D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.390110 14 N s 422 0.275262 16 O s
393 0.262235 15 O s 368 0.164713 14 N s
426 0.159828 16 O s
Vector 17 Occ=2.000000D+00 E=-1.102097D+00
MO Center= 2.0D+00, 1.2D+00, 2.3D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390652 2 N s 6 0.274898 1 O s
64 0.260614 3 O s 10 0.162014 1 O s
68 0.151510 3 O s 39 0.150317 2 N s
Vector 18 Occ=2.000000D+00 E=-9.409089D-01
MO Center= -1.1D+00, -4.7D-01, -1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.376241 9 O s 393 -0.248213 15 O s
242 0.241946 9 O s 422 0.221315 16 O s
397 -0.166882 15 O s
Vector 19 Occ=2.000000D+00 E=-9.346513D-01
MO Center= -9.1D-01, -1.3D-01, -2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.328321 9 O s 422 -0.279410 16 O s
393 0.268080 15 O s 242 0.212241 9 O s
426 -0.200212 16 O s 397 0.186279 15 O s
Vector 20 Occ=2.000000D+00 E=-9.271375D-01
MO Center= 2.1D+00, 1.3D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.363529 3 O s 6 0.351849 1 O s
68 -0.267944 3 O s 10 0.261143 1 O s
37 -0.161277 2 N py
Vector 21 Occ=2.000000D+00 E=-8.621701D-01
MO Center= -1.8D+00, -1.2D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503315 7 O s 184 0.351296 7 O s
176 -0.170876 7 O s 151 0.164397 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489596D-01
MO Center= 1.6D-01, 2.4D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.255182 11 C s 93 0.240541 4 C s
325 0.211913 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938375D-01
MO Center= 3.9D-01, 4.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.251350 4 C s 296 -0.238549 11 C s
372 0.161707 14 N s
Vector 24 Occ=2.000000D+00 E=-6.428620D-01
MO Center= -3.4D-01, -6.3D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.272263 6 C s 209 0.202663 8 C s
122 0.168231 5 C s
Vector 25 Occ=2.000000D+00 E=-6.022517D-01
MO Center= -5.7D-01, -1.6D+00, -7.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352932 10 C s
Vector 26 Occ=2.000000D+00 E=-5.758780D-01
MO Center= 1.7D-01, 4.5D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287831 12 C s 364 -0.224444 14 N s
Vector 27 Occ=2.000000D+00 E=-5.374772D-01
MO Center= 5.0D-02, -7.0D-01, 2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.225131 5 C s 209 -0.204662 8 C s
35 -0.195342 2 N s 267 -0.188974 10 C s
238 0.163133 9 O s
Vector 28 Occ=2.000000D+00 E=-5.000362D-01
MO Center= -3.5D-01, -4.4D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.244208 6 C s 325 0.170656 12 C s
Vector 29 Occ=2.000000D+00 E=-4.611209D-01
MO Center= 1.1D-01, 5.4D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.211421 16 O s 364 0.198421 14 N s
422 -0.198447 16 O s 397 -0.172112 15 O s
393 -0.167660 15 O s
Vector 30 Occ=2.000000D+00 E=-4.453928D-01
MO Center= 9.4D-01, 8.2D-01, 6.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.194209 1 O s 6 0.177663 1 O s
68 0.176459 3 O s 35 -0.160299 2 N s
64 0.160923 3 O s
Vector 31 Occ=2.000000D+00 E=-4.195471D-01
MO Center= -3.8D-01, 4.4D-01, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.255213 14 N px 361 0.168591 14 N px
369 0.159504 14 N px
Vector 32 Occ=2.000000D+00 E=-4.090378D-01
MO Center= 1.9D+00, 1.2D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.253064 2 N px 38 -0.169937 2 N pz
32 0.165924 2 N px 40 0.161636 2 N px
Vector 33 Occ=2.000000D+00 E=-4.044884D-01
MO Center= -5.2D-01, 1.8D-01, -1.9D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.194689 16 O s 397 0.188293 15 O s
395 0.160627 15 O py 422 -0.157615 16 O s
425 0.154192 16 O pz 393 0.152987 15 O s
Vector 34 Occ=2.000000D+00 E=-4.028323D-01
MO Center= -1.9D-01, 6.8D-02, -8.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.153750 15 O s
Vector 35 Occ=2.000000D+00 E=-3.936313D-01
MO Center= 1.6D+00, 1.2D+00, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.230926 1 O s 68 -0.218615 3 O s
6 0.184914 1 O s 9 0.179045 1 O pz
37 0.176109 2 N py 64 -0.175060 3 O s
66 -0.174408 3 O py 38 -0.155701 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.855710D-01
MO Center= -9.8D-02, -3.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.169240 4 C s
Vector 37 Occ=2.000000D+00 E=-3.634566D-01
MO Center= -7.3D-01, -5.4D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.166579 7 O py
Vector 38 Occ=2.000000D+00 E=-3.544591D-01
MO Center= -1.1D+00, -1.8D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.171198 10 C py 239 0.167162 9 O px
Vector 39 Occ=2.000000D+00 E=-3.500405D-01
MO Center= -7.0D-01, -1.2D+00, -6.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.172051 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.219071D-01
MO Center= -3.8D-01, -1.1D+00, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.143300 10 C pz
Vector 41 Occ=2.000000D+00 E=-3.027800D-01
MO Center= -8.7D-01, -1.6D+00, 4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.187642 6 C py 181 0.175427 7 O px
457 -0.153838 18 H s
Vector 42 Occ=2.000000D+00 E=-2.986454D-01
MO Center= -1.0D-01, -1.3D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.161194 12 C py
Vector 43 Occ=2.000000D+00 E=-2.660419D-01
MO Center= 1.4D-01, -4.7D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.179082 5 C pz 447 0.171604 17 H s
Vector 44 Occ=2.000000D+00 E=-2.471413D-01
MO Center= -1.1D+00, -1.6D+00, -7.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.198782 9 O px 243 0.170024 9 O px
Vector 45 Occ=2.000000D+00 E=-2.325296D-01
MO Center= -1.2D+00, -1.2D+00, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194185 7 O py 184 -0.168395 7 O s
239 0.160327 9 O px 186 0.154501 7 O py
Vector 46 Occ=2.000000D+00 E=-2.213179D-01
MO Center= -3.0D-01, 1.4D-01, 5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.148297 11 C px 326 0.134285 12 C px
Vector 47 Occ=2.000000D+00 E=-2.048541D-01
MO Center= -4.5D-01, 7.1D-01, -2.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.234607 15 O px 398 0.209575 15 O px
423 -0.191840 16 O px 427 -0.173771 16 O px
424 -0.166908 16 O py 390 0.161933 15 O px
428 -0.159144 16 O py 307 0.155723 11 C pz
Vector 48 Occ=2.000000D+00 E=-1.995146D-01
MO Center= -2.3D-02, 7.8D-01, -1.4D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.225432 16 O px 427 0.207408 16 O px
307 -0.197163 11 C pz 372 -0.188774 14 N s
394 -0.174158 15 O px 398 -0.163990 15 O px
419 0.155082 16 O px 425 0.155407 16 O pz
Vector 49 Occ=2.000000D+00 E=-1.956720D-01
MO Center= 2.2D+00, 1.4D+00, 2.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.253310 3 O px 69 0.230980 3 O px
7 -0.222297 1 O px 11 -0.203323 1 O px
61 0.174236 3 O px 9 0.162714 1 O pz
220 -0.161243 8 C pz 3 -0.152461 1 O px
Vector 50 Occ=2.000000D+00 E=-1.927752D-01
MO Center= 1.3D+00, 1.2D+00, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.200224 3 O pz 71 0.191211 3 O pz
7 0.165995 1 O px 43 0.161237 2 N s
Vector 51 Occ=2.000000D+00 E=-1.840228D-01
MO Center= -3.1D-01, 9.8D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.298370 15 O pz 400 0.281451 15 O pz
424 0.222111 16 O py 392 0.206617 15 O pz
428 0.193963 16 O py 420 0.155331 16 O py
Vector 52 Occ=2.000000D+00 E=-1.735251D-01
MO Center= 1.8D+00, 1.1D+00, 2.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.264372 1 O py 67 -0.257267 3 O pz
12 0.240745 1 O py 71 -0.236138 3 O pz
132 -0.200091 5 C py 4 0.184623 1 O py
131 -0.185482 5 C px 217 -0.185511 8 C s
63 -0.178977 3 O pz 162 -0.168706 6 C pz
Vector 53 Occ=2.000000D+00 E=-1.649431D-01
MO Center= -1.3D+00, -1.4D+00, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.242825 9 O pz 245 0.232886 9 O pz
237 0.168645 9 O pz 240 -0.169436 9 O py
215 0.164028 8 C py 244 -0.164755 9 O py
Vector 54 Occ=2.000000D+00 E=-1.539372D-01
MO Center= -1.0D+00, -8.9D-01, 8.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.243848 7 O pz 187 0.236446 7 O pz
179 0.169875 7 O pz 162 0.154931 6 C pz
181 0.153559 7 O px
Vector 55 Occ=2.000000D+00 E=-1.302250D-01
MO Center= -2.6D-01, -1.6D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.169666 11 C px
Vector 56 Occ=2.000000D+00 E=-4.579515D-02
MO Center= -1.7D-01, -3.9D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.177477 12 C px 210 0.172178 8 C px
330 -0.170483 12 C px 127 0.160045 5 C px
214 0.160616 8 C px 372 -0.160327 14 N s
300 0.155270 11 C s
Vector 57 Occ=0.000000D+00 E= 3.169956D-02
MO Center= 1.4D+00, 7.5D-01, 1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.262235 2 N px 161 -0.243989 6 C py
36 0.225924 2 N px 131 -0.181702 5 C px
42 -0.176636 2 N pz 69 -0.176557 3 O px
305 0.176503 11 C px 11 -0.170109 1 O px
307 0.170714 11 C pz 155 0.163791 6 C s
Vector 58 Occ=0.000000D+00 E= 3.543790D-02
MO Center= -2.5D-01, 9.3D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.379740 14 N px 365 0.321020 14 N px
220 -0.301907 8 C pz 352 -0.271810 13 H s
130 0.269408 5 C s 217 -0.267712 8 C s
427 -0.250068 16 O px 398 -0.243369 15 O px
219 0.238503 8 C py 335 0.223288 12 C py
Vector 59 Occ=0.000000D+00 E= 8.178306D-02
MO Center= -1.1D+00, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.246523 10 C s 479 -1.994975 20 H s
489 -1.983922 21 H s 219 1.708156 8 C py
499 -1.231214 22 H s 161 -1.209166 6 C py
220 0.873944 8 C pz 271 0.820853 10 C s
449 -0.794511 17 H s 246 -0.745597 9 O s
Vector 60 Occ=0.000000D+00 E= 1.036339D-01
MO Center= -3.5D-01, -2.5D+00, 6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.182701 17 H s 459 3.190675 18 H s
479 -2.877523 20 H s 161 2.747241 6 C py
133 -2.235054 5 C pz 130 -1.794874 5 C s
102 1.538938 4 C px 275 1.374262 10 C s
43 -1.360074 2 N s 103 1.365783 4 C py
Vector 61 Occ=0.000000D+00 E= 1.095734D-01
MO Center= -2.0D+00, -5.0D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.868419 6 C py 352 -2.300460 13 H s
459 2.231059 18 H s 479 -2.142327 20 H s
217 1.852928 8 C s 489 1.852037 21 H s
469 -1.827296 19 H s 219 -1.769663 8 C py
275 -1.627133 10 C s 335 1.398272 12 C py
Vector 62 Occ=0.000000D+00 E= 1.182557D-01
MO Center= 3.8D-01, -6.1D-01, -1.5D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -4.732159 13 H s 219 4.358943 8 C py
335 4.256377 12 C py 217 -3.666521 8 C s
499 -3.344118 22 H s 275 3.153749 10 C s
220 -2.638265 8 C pz 103 -2.445897 4 C py
131 -2.435526 5 C px 160 -2.234139 6 C px
Vector 63 Occ=0.000000D+00 E= 1.262725D-01
MO Center= -8.3D-01, -1.9D+00, 8.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.000631 17 H s 217 -4.448941 8 C s
133 -4.307710 5 C pz 131 -3.987027 5 C px
479 3.781689 20 H s 219 3.296107 8 C py
275 3.000704 10 C s 489 -3.011067 21 H s
104 2.535025 4 C pz 162 -2.342756 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.294080D-01
MO Center= 6.7D-01, -5.6D-01, -6.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 5.174649 13 H s 449 -4.207285 17 H s
335 -3.695307 12 C py 499 -3.395195 22 H s
133 3.264128 5 C pz 489 2.387408 21 H s
131 1.962608 5 C px 219 -1.847256 8 C py
334 -1.675220 12 C px 161 1.644612 6 C py
Vector 65 Occ=0.000000D+00 E= 1.351954D-01
MO Center= -2.4D-01, -4.6D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.810810 18 H s 161 2.771567 6 C py
372 -1.925766 14 N s 307 -1.852942 11 C pz
219 -1.795948 8 C py 275 1.637821 10 C s
104 -1.419609 4 C pz 335 -1.403294 12 C py
352 1.291081 13 H s 133 1.111438 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.389970D-01
MO Center= -1.3D-01, -1.7D+00, -3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.207425 18 H s 307 -3.836452 11 C pz
161 3.780447 6 C py 275 3.647590 10 C s
449 -3.491642 17 H s 489 -3.177130 21 H s
220 2.968047 8 C pz 133 2.726751 5 C pz
104 -2.632374 4 C pz 372 -2.427643 14 N s
Vector 67 Occ=0.000000D+00 E= 1.558435D-01
MO Center= 5.6D-01, -6.7D-01, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.786936 2 N s 104 -5.870242 4 C pz
130 -3.525721 5 C s 102 -3.437511 4 C px
219 -3.129550 8 C py 101 -3.104902 4 C s
132 2.916881 5 C py 133 2.771908 5 C pz
131 2.554063 5 C px 459 2.472782 18 H s
Vector 68 Occ=0.000000D+00 E= 1.675434D-01
MO Center= -5.2D-01, -6.1D-01, -5.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.016332 18 H s 489 -4.313794 21 H s
307 4.260146 11 C pz 449 -3.902157 17 H s
372 3.786710 14 N s 104 2.813210 4 C pz
275 2.620671 10 C s 102 2.496851 4 C px
160 -2.462126 6 C px 132 -2.162145 5 C py
Vector 69 Occ=0.000000D+00 E= 1.706577D-01
MO Center= -3.5D-01, -2.3D+00, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 7.578083 18 H s 489 -5.410226 21 H s
220 -4.265772 8 C pz 217 -3.864382 8 C s
449 -3.883362 17 H s 159 -3.705283 6 C s
161 3.609168 6 C py 132 -3.487325 5 C py
479 3.273352 20 H s 162 -3.132058 6 C pz
Vector 70 Occ=0.000000D+00 E= 1.815150D-01
MO Center= -4.3D-01, -6.9D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.261629 6 C py 278 2.021861 10 C pz
430 1.911566 16 O s 499 1.913073 22 H s
352 1.809914 13 H s 219 -1.749649 8 C py
130 -1.724310 5 C s 489 -1.710290 21 H s
449 1.699214 17 H s 162 1.669402 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.867684D-01
MO Center= 3.8D-01, -4.3D-01, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.100457 6 C py 307 -7.179284 11 C pz
459 6.810390 18 H s 219 -5.979435 8 C py
217 5.137287 8 C s 372 -5.139716 14 N s
103 4.609512 4 C py 43 -4.384341 2 N s
306 3.882758 11 C py 275 -3.560680 10 C s
Vector 72 Occ=0.000000D+00 E= 1.910833D-01
MO Center= -1.8D-01, 3.3D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.493690 10 C s 220 4.355726 8 C pz
131 3.524786 5 C px 217 3.039110 8 C s
336 -2.608752 12 C pz 133 2.517280 5 C pz
372 2.334575 14 N s 161 -2.308065 6 C py
218 2.282267 8 C px 102 -2.198602 4 C px
Vector 73 Occ=0.000000D+00 E= 1.976736D-01
MO Center= -4.0D-01, -3.0D-01, 5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.885527 10 C s 43 6.596617 2 N s
372 4.468823 14 N s 220 -3.215508 8 C pz
489 3.116707 21 H s 219 -2.976556 8 C py
307 2.665773 11 C pz 14 -2.643010 1 O s
304 -2.468381 11 C s 218 -2.396082 8 C px
Vector 74 Occ=0.000000D+00 E= 2.003494D-01
MO Center= -4.4D-02, -2.3D+00, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.395732 10 C s 219 6.837856 8 C py
161 -5.647206 6 C py 459 -4.656135 18 H s
43 4.631790 2 N s 217 -4.431823 8 C s
103 -4.277738 4 C py 489 -3.596810 21 H s
130 3.498891 5 C s 162 -3.082577 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.035780D-01
MO Center= -1.4D+00, -1.2D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.987463 8 C py 275 6.000629 10 C s
220 5.639208 8 C pz 277 4.791253 10 C py
217 -4.279287 8 C s 305 3.959026 11 C px
459 -3.799144 18 H s 479 3.610143 20 H s
489 3.490654 21 H s 43 -3.231101 2 N s
Vector 76 Occ=0.000000D+00 E= 2.114988D-01
MO Center= -3.3D-01, -8.7D-01, -1.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.588000 15 O s 489 4.060176 21 H s
479 -3.892082 20 H s 374 -3.856681 14 N py
275 3.651315 10 C s 278 -3.646613 10 C pz
499 -3.175622 22 H s 449 2.769093 17 H s
43 -2.513084 2 N s 219 -2.455474 8 C py
Vector 77 Occ=0.000000D+00 E= 2.137127D-01
MO Center= -4.9D-01, -9.9D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.151781 18 H s 162 -5.223205 6 C pz
217 -4.757314 8 C s 43 -4.464987 2 N s
161 3.784170 6 C py 479 -3.622285 20 H s
275 3.598519 10 C s 159 -3.423739 6 C s
104 3.330702 4 C pz 489 -3.334838 21 H s
Vector 78 Occ=0.000000D+00 E= 2.213640D-01
MO Center= -4.1D-02, -1.3D+00, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.696523 10 C s 133 -4.354159 5 C pz
499 -4.014023 22 H s 449 3.681580 17 H s
131 -3.545677 5 C px 401 -3.019854 15 O s
276 2.873754 10 C px 489 -2.833137 21 H s
374 2.735702 14 N py 430 2.737233 16 O s
Vector 79 Occ=0.000000D+00 E= 2.278784D-01
MO Center= -2.9D-01, -1.3D+00, -3.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.288942 10 C s 459 6.426360 18 H s
219 5.076994 8 C py 372 -4.825946 14 N s
161 4.747440 6 C py 489 -4.443588 21 H s
217 -4.332237 8 C s 307 -3.838998 11 C pz
159 -3.269956 6 C s 401 3.075253 15 O s
Vector 80 Occ=0.000000D+00 E= 2.300268D-01
MO Center= 3.3D-01, 9.6D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.887032 12 C py 352 -7.957398 13 H s
133 -6.469118 5 C pz 220 -5.291892 8 C pz
307 5.050381 11 C pz 104 4.532924 4 C pz
217 -4.416876 8 C s 160 -4.232794 6 C px
372 4.147184 14 N s 161 3.960554 6 C py
Vector 81 Occ=0.000000D+00 E= 2.320895D-01
MO Center= 4.2D-01, -8.0D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.356136 14 N s 219 -5.252818 8 C py
14 5.164228 1 O s 307 4.992329 11 C pz
43 -4.722274 2 N s 449 -4.650318 17 H s
401 -4.135895 15 O s 162 4.068360 6 C pz
489 3.941565 21 H s 217 3.737118 8 C s
Vector 82 Occ=0.000000D+00 E= 2.365232D-01
MO Center= -3.2D-01, 7.0D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.851037 11 C pz 218 -6.288166 8 C px
372 6.242093 14 N s 104 6.107056 4 C pz
305 6.091016 11 C px 335 -4.792059 12 C py
352 4.477704 13 H s 336 -3.632245 12 C pz
220 -3.597279 8 C pz 334 -3.493314 12 C px
Vector 83 Occ=0.000000D+00 E= 2.378908D-01
MO Center= -1.5D-01, -4.9D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.598337 2 N s 218 6.377632 8 C px
220 5.920060 8 C pz 131 5.440443 5 C px
104 -5.125554 4 C pz 161 5.111551 6 C py
133 4.297782 5 C pz 14 -4.131007 1 O s
102 -4.145019 4 C px 305 -3.719999 11 C px
Vector 84 Occ=0.000000D+00 E= 2.418590D-01
MO Center= -9.5D-01, -1.9D+00, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.831995 8 C s 219 -14.873932 8 C py
160 12.257540 6 C px 130 -11.311350 5 C s
162 11.134353 6 C pz 131 10.080109 5 C px
132 9.495158 5 C py 103 9.004441 4 C py
275 -8.418657 10 C s 101 -8.104366 4 C s
Vector 85 Occ=0.000000D+00 E= 2.480368D-01
MO Center= -7.0D-01, -5.4D-02, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.191864 6 C pz 275 5.060896 10 C s
130 -4.346987 5 C s 220 4.279871 8 C pz
352 4.066001 13 H s 449 3.800692 17 H s
333 -3.632650 12 C s 335 -3.633600 12 C py
132 3.539829 5 C py 133 -3.048381 5 C pz
Vector 86 Occ=0.000000D+00 E= 2.565800D-01
MO Center= 2.1D-01, -1.6D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.762399 10 C s 133 8.218886 5 C pz
449 -7.702846 17 H s 104 -6.439495 4 C pz
43 6.163779 2 N s 220 5.715072 8 C pz
131 5.519779 5 C px 14 -5.340047 1 O s
372 -4.601826 14 N s 307 -4.317396 11 C pz
Vector 87 Occ=0.000000D+00 E= 2.613071D-01
MO Center= 9.6D-02, -1.9D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.657951 6 C pz 217 11.442346 8 C s
130 -8.522951 5 C s 132 8.284879 5 C py
220 7.467095 8 C pz 160 7.061141 6 C px
306 -6.851089 11 C py 459 -6.866631 18 H s
159 6.546378 6 C s 101 -5.297109 4 C s
Vector 88 Occ=0.000000D+00 E= 2.678026D-01
MO Center= -4.2D-01, -1.1D-01, 2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.637619 6 C pz 131 12.581767 5 C px
305 -10.956921 11 C px 217 9.789765 8 C s
102 -9.392979 4 C px 132 7.845480 5 C py
130 -7.396235 5 C s 459 -6.962862 18 H s
159 6.349460 6 C s 103 5.834106 4 C py
Vector 89 Occ=0.000000D+00 E= 2.704550D-01
MO Center= 5.6D-02, -3.2D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.186530 11 C pz 372 13.060610 14 N s
220 -8.994899 8 C pz 430 -7.828147 16 O s
336 -7.104522 12 C pz 104 6.300504 4 C pz
489 -4.919941 21 H s 375 -4.699540 14 N pz
374 -3.614531 14 N py 335 3.222523 12 C py
Vector 90 Occ=0.000000D+00 E= 2.731076D-01
MO Center= 2.2D-01, -4.5D-01, 7.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.071236 2 N s 104 -9.637498 4 C pz
459 9.623645 18 H s 133 8.322749 5 C pz
307 -7.092115 11 C pz 489 -5.876826 21 H s
132 5.684593 5 C py 131 5.236536 5 C px
449 -4.816559 17 H s 220 4.573567 8 C pz
Vector 91 Occ=0.000000D+00 E= 2.778324D-01
MO Center= 5.5D-02, -7.7D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.828538 8 C pz 162 13.255696 6 C pz
217 12.990957 8 C s 131 11.941137 5 C px
132 11.061642 5 C py 130 -9.642131 5 C s
160 8.849953 6 C px 104 -8.559610 4 C pz
307 -8.480466 11 C pz 101 -8.425567 4 C s
Vector 92 Occ=0.000000D+00 E= 2.841225D-01
MO Center= 3.6D-01, 8.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.024141 14 N s 401 -7.416661 15 O s
45 -6.367083 2 N py 14 -6.061072 1 O s
374 5.579291 14 N py 219 5.545068 8 C py
306 -5.519997 11 C py 307 4.929975 11 C pz
72 4.733264 3 O s 133 4.652629 5 C pz
Vector 93 Occ=0.000000D+00 E= 2.868624D-01
MO Center= 8.7D-01, 2.1D-01, 8.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.248986 2 N s 161 -7.601331 6 C py
72 -7.220516 3 O s 103 -7.089159 4 C py
219 6.204759 8 C py 335 5.927578 12 C py
102 -5.766406 4 C px 459 -5.722300 18 H s
306 -4.546779 11 C py 307 4.387270 11 C pz
Vector 94 Occ=0.000000D+00 E= 2.905823D-01
MO Center= 5.1D-02, -7.4D-01, 7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.366332 5 C py 217 19.408740 8 C s
131 17.731778 5 C px 162 17.753984 6 C pz
130 -15.737055 5 C s 160 14.779788 6 C px
220 14.158225 8 C pz 101 -12.252265 4 C s
306 -11.465745 11 C py 159 7.704102 6 C s
Vector 95 Occ=0.000000D+00 E= 2.983254D-01
MO Center= 2.2D-01, -7.6D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -5.770177 12 C pz 131 5.642850 5 C px
14 5.374331 1 O s 45 5.059235 2 N py
217 5.083144 8 C s 132 4.570200 5 C py
72 -4.429244 3 O s 307 4.393843 11 C pz
219 -4.259605 8 C py 46 -3.984306 2 N pz
Vector 96 Occ=0.000000D+00 E= 3.014689D-01
MO Center= -3.1D-01, 2.7D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.065899 2 N s 220 -9.281717 8 C pz
372 9.155688 14 N s 102 -8.809193 4 C px
307 7.840003 11 C pz 219 -7.178313 8 C py
104 -6.157713 4 C pz 72 -5.190972 3 O s
218 -4.839725 8 C px 304 -4.740358 11 C s
Vector 97 Occ=0.000000D+00 E= 3.045769D-01
MO Center= -2.9D-01, -3.5D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 17.302648 8 C py 104 17.102152 4 C pz
307 16.027261 11 C pz 43 -15.285648 2 N s
217 -14.495756 8 C s 131 -12.800681 5 C px
162 -11.882494 6 C pz 220 -10.616342 8 C pz
130 10.166338 5 C s 102 9.646554 4 C px
Vector 98 Occ=0.000000D+00 E= 3.159259D-01
MO Center= -1.0D-01, -7.4D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.400002 14 N s 307 10.109313 11 C pz
131 8.447656 5 C px 162 8.159309 6 C pz
130 -7.294028 5 C s 275 5.634093 10 C s
336 -5.572706 12 C pz 217 5.204990 8 C s
101 -4.841881 4 C s 306 -4.717834 11 C py
Vector 99 Occ=0.000000D+00 E= 3.198593D-01
MO Center= 4.2D-01, 1.6D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.506197 6 C pz 132 8.213368 5 C py
217 8.042316 8 C s 130 -7.166049 5 C s
160 7.124445 6 C px 336 -6.239608 12 C pz
459 -5.783700 18 H s 43 5.497975 2 N s
220 5.267240 8 C pz 131 4.986685 5 C px
Vector 100 Occ=0.000000D+00 E= 3.311233D-01
MO Center= -2.3D-01, 3.9D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.647402 14 N s 307 8.988693 11 C pz
43 -8.683540 2 N s 104 7.699690 4 C pz
219 4.356157 8 C py 300 -4.138621 11 C s
102 3.741780 4 C px 305 3.668443 11 C px
489 -3.587387 21 H s 217 -3.520892 8 C s
Vector 101 Occ=0.000000D+00 E= 3.332348D-01
MO Center= 1.6D-01, -5.0D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.144634 8 C pz 307 -13.396404 11 C pz
275 10.718715 10 C s 43 -9.192699 2 N s
372 -9.120498 14 N s 217 8.044747 8 C s
159 7.745800 6 C s 103 6.605738 4 C py
101 -4.980558 4 C s 131 4.980426 5 C px
Vector 102 Occ=0.000000D+00 E= 3.423932D-01
MO Center= 3.9D-01, -4.4D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.663580 8 C s 219 -21.909919 8 C py
162 17.849300 6 C pz 131 15.926529 5 C px
132 14.780659 5 C py 160 13.161594 6 C px
43 -12.727182 2 N s 103 12.725566 4 C py
130 -12.611411 5 C s 159 9.572345 6 C s
Vector 103 Occ=0.000000D+00 E= 3.460821D-01
MO Center= 1.5D-01, 2.4D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -6.690349 8 C pz 104 6.208594 4 C pz
372 -5.982394 14 N s 336 -4.527652 12 C pz
160 -4.079240 6 C px 133 -3.928838 5 C pz
307 3.457790 11 C pz 102 -3.089239 4 C px
130 2.669507 5 C s 101 2.463442 4 C s
Vector 104 Occ=0.000000D+00 E= 3.488301D-01
MO Center= -8.7D-01, -7.3D-01, 9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.908147 14 N s 130 -8.635845 5 C s
162 8.560756 6 C pz 217 8.336949 8 C s
103 8.098332 4 C py 161 6.793987 6 C py
219 -6.311307 8 C py 307 5.953082 11 C pz
336 -5.841622 12 C pz 306 -5.623828 11 C py
Vector 105 Occ=0.000000D+00 E= 3.541422D-01
MO Center= -3.4D-01, -2.9D-02, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.416242 8 C pz 275 11.194074 10 C s
307 -9.096841 11 C pz 43 7.759620 2 N s
132 5.428041 5 C py 374 -4.967967 14 N py
104 -4.897824 4 C pz 101 -4.614916 4 C s
130 -4.344416 5 C s 372 -3.612557 14 N s
Vector 106 Occ=0.000000D+00 E= 3.676713D-01
MO Center= -5.2D-02, 1.6D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.119367 14 N s 336 5.702088 12 C pz
104 -4.301184 4 C pz 161 -3.607274 6 C py
133 3.582962 5 C pz 334 3.590573 12 C px
375 3.537370 14 N pz 401 -3.275346 15 O s
46 3.051953 2 N pz 219 2.749637 8 C py
Vector 107 Occ=0.000000D+00 E= 3.700145D-01
MO Center= 3.0D-01, -7.2D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.137517 8 C s 132 16.932236 5 C py
220 15.765181 8 C pz 131 14.576365 5 C px
130 -12.490993 5 C s 162 11.779527 6 C pz
160 11.657063 6 C px 307 -11.571678 11 C pz
101 -11.418616 4 C s 159 10.690658 6 C s
Vector 108 Occ=0.000000D+00 E= 3.770418D-01
MO Center= 2.5D-01, -2.7D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.541470 8 C s 131 9.671395 5 C px
133 9.682712 5 C pz 336 -9.205050 12 C pz
220 7.783134 8 C pz 130 -7.168539 5 C s
307 6.559222 11 C pz 101 -6.339180 4 C s
162 5.958633 6 C pz 160 5.737073 6 C px
Vector 109 Occ=0.000000D+00 E= 3.846283D-01
MO Center= 3.4D-01, -4.3D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.002126 8 C s 131 15.274245 5 C px
220 13.955097 8 C pz 132 11.861593 5 C py
162 11.213378 6 C pz 130 -9.271583 5 C s
275 -8.702460 10 C s 160 8.503403 6 C px
101 -8.459869 4 C s 159 8.429717 6 C s
Vector 110 Occ=0.000000D+00 E= 3.854802D-01
MO Center= 3.7D-01, 2.8D-01, 5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.207232 6 C py 219 -7.174123 8 C py
275 -5.811884 10 C s 335 -5.030019 12 C py
459 4.586115 18 H s 306 3.884424 11 C py
102 3.731777 4 C px 43 3.515026 2 N s
401 3.495440 15 O s 103 3.445696 4 C py
Vector 111 Occ=0.000000D+00 E= 3.909913D-01
MO Center= -1.5D-01, -3.8D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.646786 10 C s 219 12.177694 8 C py
220 10.321548 8 C pz 305 8.459272 11 C px
161 -7.983138 6 C py 459 -5.363725 18 H s
132 4.760411 5 C py 218 -4.556321 8 C px
155 4.167423 6 C s 306 -3.997849 11 C py
Vector 112 Occ=0.000000D+00 E= 3.951387D-01
MO Center= -7.9D-02, -3.6D-01, -7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.464740 10 C s 372 -5.956459 14 N s
219 5.439419 8 C py 305 4.486877 11 C px
220 4.353803 8 C pz 334 -3.299334 12 C px
335 -3.179093 12 C py 104 3.057152 4 C pz
160 2.888158 6 C px 218 -2.718663 8 C px
Vector 113 Occ=0.000000D+00 E= 4.010719D-01
MO Center= 7.0D-02, 2.7D-01, 4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.752710 8 C pz 130 -15.813096 5 C s
131 13.033937 5 C px 101 -12.377708 4 C s
217 11.977419 8 C s 162 11.628995 6 C pz
104 -11.220476 4 C pz 132 8.982463 5 C py
219 -8.813494 8 C py 103 8.561523 4 C py
Vector 114 Occ=0.000000D+00 E= 4.039825D-01
MO Center= 2.9D-01, 5.3D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.827648 8 C py 217 -11.751812 8 C s
335 11.389301 12 C py 275 10.518737 10 C s
162 -9.234535 6 C pz 130 9.142463 5 C s
220 -7.963950 8 C pz 334 7.950611 12 C px
103 -7.768154 4 C py 352 -7.521832 13 H s
Vector 115 Occ=0.000000D+00 E= 4.081553D-01
MO Center= -6.7D-01, -2.8D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.227152 8 C s 220 17.688012 8 C pz
162 17.288203 6 C pz 160 15.944034 6 C px
130 -15.860687 5 C s 132 15.665459 5 C py
131 13.172370 5 C px 104 -12.120044 4 C pz
101 -11.730822 4 C s 159 10.045363 6 C s
Vector 116 Occ=0.000000D+00 E= 4.144436D-01
MO Center= -4.9D-01, -5.9D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 14.488392 6 C py 307 -14.015857 11 C pz
459 10.382532 18 H s 372 -9.329523 14 N s
275 8.981280 10 C s 220 6.859512 8 C pz
306 5.858656 11 C py 132 -5.270286 5 C py
336 5.197977 12 C pz 217 -3.895979 8 C s
Vector 117 Occ=0.000000D+00 E= 4.231016D-01
MO Center= 4.8D-01, 6.2D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.075420 2 N py 72 -4.715097 3 O s
14 4.663470 1 O s 275 4.305692 10 C s
103 -4.070017 4 C py 372 3.557827 14 N s
335 3.504749 12 C py 44 -3.412174 2 N px
132 3.305824 5 C py 155 -2.980315 6 C s
Vector 118 Occ=0.000000D+00 E= 4.256938D-01
MO Center= 1.0D-01, 3.0D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.676955 11 C pz 220 -11.344390 8 C pz
104 10.008687 4 C pz 372 9.703306 14 N s
336 -9.561323 12 C pz 46 -7.353494 2 N pz
133 -7.383472 5 C pz 45 6.820377 2 N py
103 -6.297302 4 C py 72 -5.718849 3 O s
Vector 119 Occ=0.000000D+00 E= 4.309016D-01
MO Center= -6.4D-01, -5.4D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.078472 8 C pz 374 -8.976125 14 N py
307 -8.848648 11 C pz 219 6.095200 8 C py
430 -5.589120 16 O s 132 5.522911 5 C py
133 -5.055776 5 C pz 401 4.937415 15 O s
300 -4.827125 11 C s 305 -4.791224 11 C px
Vector 120 Occ=0.000000D+00 E= 4.392206D-01
MO Center= 4.5D-02, 1.9D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -9.325284 12 C pz 220 9.097097 8 C pz
217 7.686942 8 C s 130 -6.151870 5 C s
132 5.986795 5 C py 160 5.518194 6 C px
162 5.493172 6 C pz 373 -5.295209 14 N px
103 5.053908 4 C py 213 -5.066881 8 C s
Vector 121 Occ=0.000000D+00 E= 4.427541D-01
MO Center= -2.1D-01, -4.1D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.699323 4 C py 45 -6.577169 2 N py
275 -5.704330 10 C s 102 -5.662489 4 C px
132 -5.456295 5 C py 489 4.423137 21 H s
131 4.292759 5 C px 335 -4.288432 12 C py
14 -4.041818 1 O s 219 -3.960758 8 C py
Vector 122 Occ=0.000000D+00 E= 4.452778D-01
MO Center= -5.4D-01, -6.0D-03, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 8.674227 14 N py 162 8.377386 6 C pz
430 6.247224 16 O s 306 -6.099474 11 C py
401 -5.721180 15 O s 46 -5.184198 2 N pz
218 5.185594 8 C px 275 5.080794 10 C s
372 -4.849098 14 N s 217 4.795757 8 C s
Vector 123 Occ=0.000000D+00 E= 4.469329D-01
MO Center= -8.0D-01, -7.8D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.327169 8 C py 162 -10.692576 6 C pz
217 -9.975701 8 C s 131 -9.151524 5 C px
130 6.758745 5 C s 132 -6.373881 5 C py
103 -6.124132 4 C py 159 -5.764499 6 C s
335 5.586396 12 C py 246 5.130643 9 O s
Vector 124 Occ=0.000000D+00 E= 4.506147D-01
MO Center= -7.4D-01, 4.0D-02, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.114279 8 C py 306 -6.720093 11 C py
275 6.446822 10 C s 132 -6.326829 5 C py
307 6.246108 11 C pz 305 5.606864 11 C px
104 5.170254 4 C pz 159 -4.989174 6 C s
162 -4.770238 6 C pz 459 4.524366 18 H s
Vector 125 Occ=0.000000D+00 E= 4.526835D-01
MO Center= -5.3D-01, -3.4D-01, 2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.646746 8 C py 220 -10.190268 8 C pz
217 -9.244782 8 C s 161 -8.977822 6 C py
103 -8.325911 4 C py 307 8.232672 11 C pz
275 8.135773 10 C s 45 6.682573 2 N py
133 -5.981778 5 C pz 372 -5.773534 14 N s
Vector 126 Occ=0.000000D+00 E= 4.622772D-01
MO Center= -4.3D-01, -6.3D-02, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.118559 2 N s 220 4.962086 8 C pz
14 -4.773542 1 O s 246 -4.658393 9 O s
217 4.589942 8 C s 335 4.514607 12 C py
336 -4.193084 12 C pz 159 3.736877 6 C s
188 -3.665718 7 O s 300 -3.636209 11 C s
Vector 127 Occ=0.000000D+00 E= 4.638208D-01
MO Center= 5.9D-01, 4.2D-01, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.809777 11 C pz 375 -8.039714 14 N pz
401 7.196129 15 O s 336 -6.645075 12 C pz
374 -6.235430 14 N py 305 -5.925762 11 C px
430 -5.954030 16 O s 218 5.161099 8 C px
46 -3.977430 2 N pz 103 3.040404 4 C py
Vector 128 Occ=0.000000D+00 E= 4.705888D-01
MO Center= -2.5D-01, -3.9D-01, 9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.755031 8 C pz 162 7.105361 6 C pz
372 7.097541 14 N s 159 6.025209 6 C s
217 5.864847 8 C s 131 5.550189 5 C px
307 -5.510601 11 C pz 306 -5.101481 11 C py
430 -4.775793 16 O s 104 -4.256357 4 C pz
Vector 129 Occ=0.000000D+00 E= 4.774868D-01
MO Center= -1.7D-01, 1.1D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.075779 8 C s 307 -7.110332 11 C pz
220 7.024937 8 C pz 213 5.218752 8 C s
46 -5.024141 2 N pz 131 5.048085 5 C px
334 -4.944046 12 C px 14 4.538909 1 O s
103 4.110835 4 C py 97 -3.749983 4 C s
Vector 130 Occ=0.000000D+00 E= 4.800128D-01
MO Center= 1.4D-01, -1.9D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.209245 14 N s 162 7.199729 6 C pz
155 -6.208842 6 C s 430 -6.069668 16 O s
104 -5.744994 4 C pz 219 -5.714360 8 C py
43 5.497184 2 N s 132 5.341748 5 C py
130 -5.232268 5 C s 217 4.809157 8 C s
Vector 131 Occ=0.000000D+00 E= 4.837324D-01
MO Center= -6.3D-01, -4.3D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.840514 8 C pz 372 -16.992892 14 N s
307 -13.540127 11 C pz 217 11.976016 8 C s
131 10.857143 5 C px 101 -8.666385 4 C s
159 8.441555 6 C s 132 8.328354 5 C py
130 -7.957787 5 C s 104 -7.596860 4 C pz
Vector 132 Occ=0.000000D+00 E= 4.908261D-01
MO Center= -4.9D-01, -7.8D-03, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.629881 14 N s 307 10.299209 11 C pz
43 9.501795 2 N s 220 -9.003973 8 C pz
162 -8.682532 6 C pz 217 -8.570754 8 C s
430 -7.743662 16 O s 401 -7.581615 15 O s
72 -7.186276 3 O s 132 -7.139667 5 C py
Vector 133 Occ=0.000000D+00 E= 4.949213D-01
MO Center= 2.3D-02, -9.4D-02, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.418838 8 C s 131 25.624140 5 C px
132 23.255634 5 C py 162 22.970183 6 C pz
160 19.470050 6 C px 130 -17.562054 5 C s
219 -16.499364 8 C py 220 16.236575 8 C pz
101 -15.365279 4 C s 104 -14.749751 4 C pz
Vector 134 Occ=0.000000D+00 E= 5.014231D-01
MO Center= -5.1D-01, 3.0D-02, 8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 11.944476 4 C pz 133 -9.428684 5 C pz
131 -8.834193 5 C px 14 8.669199 1 O s
372 -8.453940 14 N s 188 -8.355338 7 O s
130 8.024767 5 C s 220 -7.945087 8 C pz
46 -7.180404 2 N pz 43 -7.106039 2 N s
center of mass
--------------
x = -0.03671941 y = -0.00869253 z = 0.04778345
moments of inertia (a.u.)
------------------
4385.953133819260 -916.841201330137 -1154.177174111241
-916.841201330137 4179.509122825159 -255.968254598228
-1154.177174111241 -255.968254598228 2964.302988031127
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.120735 3.936977 3.936977 -7.994688
1 0 1 0 -1.032518 5.354622 5.354622 -11.741762
1 0 0 1 -0.786073 -2.291010 -2.291010 3.795946
2 2 0 0 -80.720765 -395.571443 -395.571443 710.422122
2 1 1 0 -7.990536 -245.065732 -245.065732 482.140927
2 1 0 1 -8.194762 -296.443393 -296.443393 584.692023
2 0 2 0 -75.286540 -471.108746 -471.108746 866.930952
2 0 1 1 3.217779 -72.858296 -72.858296 148.934371
2 0 0 2 -92.055755 -767.110347 -767.110347 1442.164938
Line search:
step= 1.00 grad=-1.2D-03 hess= 2.9D-04 energy= -831.897338 mode=downhill
new step= 2.04 predicted energy= -831.897653
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.23188455 0.54040545 3.14778309
2 N 7.0000 1.84653582 1.09466852 2.11474182
3 O 8.0000 2.25794045 2.20702978 1.75884783
4 C 6.0000 0.85658521 0.41635912 1.26148521
5 C 6.0000 0.42315669 -0.84881367 1.60383435
6 C 6.0000 -0.73254697 -1.45822868 0.90553572
7 O 8.0000 -2.01992575 -1.27673858 1.68316783
8 C 6.0000 -0.83417162 -0.92923786 -0.47073030
9 O 8.0000 -1.65851056 -1.58514924 -1.37677456
10 C 6.0000 -1.10794748 -2.78139609 -1.90778194
11 C 6.0000 -0.31832584 0.31605604 -0.77904214
12 C 6.0000 0.46935654 1.08123138 0.08901583
13 H 1.0000 0.87518888 2.03541359 -0.19998185
14 N 7.0000 -0.50469254 0.86413976 -2.13219481
15 O 8.0000 -0.89524704 2.02722774 -2.23694649
16 O 8.0000 -0.24764378 0.14799395 -3.09567222
17 H 1.0000 0.80523765 -1.33169248 2.48899993
18 H 1.0000 -0.66653635 -2.55156908 0.91608099
19 H 1.0000 -2.26753965 -0.35036001 1.56287870
20 H 1.0000 -1.84699442 -3.18587152 -2.59700532
21 H 1.0000 -0.91202550 -3.51546624 -1.11953493
22 H 1.0000 -0.18068712 -2.57402324 -2.44818621
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1026.0500466541
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.2895743633 -12.2830993992 3.2847682078
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.86769E-07
Largest S eigenvalue : 6.53584E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
8.87D-07 1.27D-06 2.19D-06 5.32D-06 6.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1298.6
Time prior to 1st pass: 1298.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8941653976 -1.86D+03 6.45D-04 2.21D-02 1308.3
d= 0,ls=0.0,diis 2 -831.8976083704 -3.44D-03 8.61D-05 3.95D-04 1318.0
d= 0,ls=0.0,diis 3 -831.8975664487 4.19D-05 4.74D-05 1.06D-03 1327.7
d= 0,ls=0.0,diis 4 -831.8976525339 -8.61D-05 2.34D-05 1.48D-04 1337.4
d= 0,ls=0.0,diis 5 -831.8976627968 -1.03D-05 8.93D-06 4.58D-05 1347.1
d= 0,ls=0.0,diis 6 -831.8976670431 -4.25D-06 3.40D-06 1.97D-06 1356.8
d= 0,ls=0.0,diis 7 -831.8976672162 -1.73D-07 1.41D-06 4.06D-07 1366.5
Total DFT energy = -831.897667216155
One electron energy = -3190.710016282226
Coulomb energy = 1438.849491604260
Exchange-Corr. energy = -106.087189192242
Nuclear repulsion energy = 1026.050046654054
Numeric. integr. density = 112.000028741753
Total iterative time = 67.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004256D+01
MO Center= 4.2D-01, -8.5D-01, 1.6D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565166 5 C s 118 0.452645 5 C s
Vector 16 Occ=2.000000D+00 E=-1.111605D+00
MO Center= -5.3D-01, 9.6D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389762 14 N s 422 0.271874 16 O s
393 0.265886 15 O s 368 0.165154 14 N s
426 0.157505 16 O s 397 0.151745 15 O s
Vector 17 Occ=2.000000D+00 E=-1.099943D+00
MO Center= 2.0D+00, 1.2D+00, 2.3D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390892 2 N s 6 0.271495 1 O s
64 0.264600 3 O s 10 0.159723 1 O s
68 0.154227 3 O s 39 0.150020 2 N s
Vector 18 Occ=2.000000D+00 E=-9.402199D-01
MO Center= -1.0D+00, -4.2D-01, -1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.368101 9 O s 393 -0.252504 15 O s
242 0.236910 9 O s 422 0.229918 16 O s
397 -0.170248 15 O s
Vector 19 Occ=2.000000D+00 E=-9.339481D-01
MO Center= -9.4D-01, -2.0D-01, -1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.336639 9 O s 422 -0.276064 16 O s
393 0.260388 15 O s 242 0.217430 9 O s
426 -0.197964 16 O s 397 0.180956 15 O s
Vector 20 Occ=2.000000D+00 E=-9.257127D-01
MO Center= 2.1D+00, 1.3D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.360277 3 O s 6 0.356005 1 O s
68 -0.265746 3 O s 10 0.263699 1 O s
37 -0.158769 2 N py
Vector 21 Occ=2.000000D+00 E=-8.671532D-01
MO Center= -1.8D+00, -1.2D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503366 7 O s 184 0.349494 7 O s
176 -0.170794 7 O s 151 0.166017 6 C s
Vector 22 Occ=2.000000D+00 E=-7.484749D-01
MO Center= 1.3D-01, 2.3D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.257427 11 C s 93 0.237952 4 C s
325 0.212163 12 C s
Vector 23 Occ=2.000000D+00 E=-6.931430D-01
MO Center= 3.8D-01, 4.3D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253305 4 C s 296 -0.237042 11 C s
372 0.161096 14 N s
Vector 24 Occ=2.000000D+00 E=-6.421211D-01
MO Center= -3.5D-01, -6.3D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.270728 6 C s 209 0.203440 8 C s
122 0.168309 5 C s
Vector 25 Occ=2.000000D+00 E=-6.011048D-01
MO Center= -5.6D-01, -1.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354788 10 C s
Vector 26 Occ=2.000000D+00 E=-5.752192D-01
MO Center= 1.6D-01, 4.5D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286957 12 C s 364 -0.225085 14 N s
Vector 27 Occ=2.000000D+00 E=-5.373135D-01
MO Center= 4.9D-02, -7.1D-01, 2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.223294 5 C s 209 -0.204505 8 C s
35 -0.195568 2 N s 267 -0.190501 10 C s
238 0.163634 9 O s
Vector 28 Occ=2.000000D+00 E=-5.006404D-01
MO Center= -3.8D-01, -4.5D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.244692 6 C s 325 0.171173 12 C s
Vector 29 Occ=2.000000D+00 E=-4.606379D-01
MO Center= 1.2D-01, 5.5D-01, -8.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.209491 16 O s 364 0.197003 14 N s
422 -0.196583 16 O s 397 -0.172377 15 O s
393 -0.167934 15 O s 10 0.150964 1 O s
Vector 30 Occ=2.000000D+00 E=-4.451442D-01
MO Center= 9.0D-01, 8.2D-01, 6.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191379 1 O s 6 0.175421 1 O s
68 0.174292 3 O s 35 -0.158932 2 N s
64 0.158759 3 O s
Vector 31 Occ=2.000000D+00 E=-4.194220D-01
MO Center= -4.2D-01, 4.0D-01, -1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.254202 14 N px 361 0.167950 14 N px
369 0.158521 14 N px
Vector 32 Occ=2.000000D+00 E=-4.076313D-01
MO Center= 1.9D+00, 1.1D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.249940 2 N px 38 -0.172473 2 N pz
32 0.163897 2 N px 40 0.160012 2 N px
Vector 33 Occ=2.000000D+00 E=-4.039715D-01
MO Center= -5.3D-01, 3.3D-01, -2.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.203784 16 O s 397 0.197935 15 O s
395 0.169889 15 O py 422 -0.164932 16 O s
425 0.162088 16 O pz 393 0.161096 15 O s
Vector 34 Occ=2.000000D+00 E=-4.021320D-01
MO Center= -1.7D-01, -4.8D-02, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.140439 15 O s 366 0.134333 14 N py
Vector 35 Occ=2.000000D+00 E=-3.932449D-01
MO Center= 1.6D+00, 1.1D+00, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.231493 1 O s 68 -0.216717 3 O s
6 0.185553 1 O s 9 0.177462 1 O pz
37 0.173548 2 N py 64 -0.173664 3 O s
66 -0.174327 3 O py 38 -0.158324 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.848208D-01
MO Center= -1.0D-01, -3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.167799 4 C s
Vector 37 Occ=2.000000D+00 E=-3.652977D-01
MO Center= -8.1D-01, -5.3D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.183261 7 O py
Vector 38 Occ=2.000000D+00 E=-3.540007D-01
MO Center= -9.8D-01, -1.7D+00, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.171726 10 C py 239 0.164996 9 O px
Vector 39 Occ=2.000000D+00 E=-3.499284D-01
MO Center= -7.5D-01, -1.2D+00, -7.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.176649 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.217330D-01
MO Center= -3.8D-01, -1.1D+00, -4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.130504 10 C pz 328 0.122635 12 C pz
497 -0.123114 22 H s 298 -0.120194 11 C py
Vector 41 Occ=2.000000D+00 E=-3.042473D-01
MO Center= -9.1D-01, -1.6D+00, 3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.186494 6 C py 181 0.176496 7 O px
457 -0.151856 18 H s
Vector 42 Occ=2.000000D+00 E=-2.993140D-01
MO Center= -9.4D-02, -1.4D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.157837 12 C py
Vector 43 Occ=2.000000D+00 E=-2.660064D-01
MO Center= 1.2D-01, -4.6D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.173981 5 C pz 447 0.171220 17 H s
Vector 44 Occ=2.000000D+00 E=-2.467150D-01
MO Center= -1.2D+00, -1.6D+00, -8.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.205000 9 O px 243 0.176056 9 O px
Vector 45 Occ=2.000000D+00 E=-2.331414D-01
MO Center= -1.2D+00, -1.2D+00, 5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.196241 7 O py 184 -0.173679 7 O s
186 0.155076 7 O py
Vector 46 Occ=2.000000D+00 E=-2.217438D-01
MO Center= -2.8D-01, 1.5D-01, 5.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.149047 11 C px 326 0.134894 12 C px
Vector 47 Occ=2.000000D+00 E=-2.043597D-01
MO Center= -4.8D-01, 7.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.230986 15 O px 398 0.206275 15 O px
423 -0.188743 16 O px 427 -0.170735 16 O px
424 -0.168410 16 O py 428 -0.160887 16 O py
390 0.159437 15 O px 307 0.150786 11 C pz
Vector 48 Occ=2.000000D+00 E=-1.990534D-01
MO Center= -1.1D-01, 7.8D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.229354 16 O px 427 0.211166 16 O px
307 -0.200255 11 C pz 372 -0.192616 14 N s
394 -0.175169 15 O px 398 -0.165275 15 O px
419 0.157797 16 O px 425 0.153718 16 O pz
Vector 49 Occ=2.000000D+00 E=-1.952257D-01
MO Center= 2.2D+00, 1.4D+00, 2.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.252684 3 O px 69 0.230521 3 O px
7 -0.216227 1 O px 11 -0.197754 1 O px
61 0.173873 3 O px 9 0.168703 1 O pz
220 -0.157061 8 C pz 13 0.151147 1 O pz
Vector 50 Occ=2.000000D+00 E=-1.925073D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.199984 3 O pz 71 0.191456 3 O pz
7 0.176067 1 O px 43 0.164844 2 N s
11 0.158789 1 O px
Vector 51 Occ=2.000000D+00 E=-1.834276D-01
MO Center= -3.2D-01, 9.3D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.290033 15 O pz 400 0.273912 15 O pz
424 0.230014 16 O py 428 0.201867 16 O py
392 0.200695 15 O pz 420 0.160737 16 O py
Vector 52 Occ=2.000000D+00 E=-1.730736D-01
MO Center= 1.8D+00, 1.1D+00, 2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.266479 1 O py 67 -0.257806 3 O pz
12 0.242506 1 O py 71 -0.236522 3 O pz
132 -0.192854 5 C py 131 -0.187280 5 C px
4 0.186093 1 O py 217 -0.180316 8 C s
63 -0.179419 3 O pz 7 0.164715 1 O px
Vector 53 Occ=2.000000D+00 E=-1.664471D-01
MO Center= -1.4D+00, -1.4D+00, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.219466 9 O pz 245 0.210492 9 O pz
183 0.163624 7 O pz 240 -0.159188 9 O py
187 0.156258 7 O pz 244 -0.154119 9 O py
237 0.152388 9 O pz
Vector 54 Occ=2.000000D+00 E=-1.534165D-01
MO Center= -1.0D+00, -9.2D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225968 7 O pz 187 0.219690 7 O pz
179 0.157557 7 O pz 241 -0.156013 9 O pz
245 -0.155486 9 O pz
Vector 55 Occ=2.000000D+00 E=-1.301816D-01
MO Center= -2.4D-01, -1.3D-01, 1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.170807 11 C px
Vector 56 Occ=2.000000D+00 E=-4.610112D-02
MO Center= -1.7D-01, -3.8D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.177292 12 C px 210 0.174232 8 C px
330 -0.171591 12 C px 214 0.162885 8 C px
372 -0.160663 14 N s 127 0.156628 5 C px
300 0.150799 11 C s
Vector 57 Occ=0.000000D+00 E= 3.173886D-02
MO Center= 1.5D+00, 7.8D-01, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.266994 2 N px 161 -0.246053 6 C py
36 0.230265 2 N px 131 -0.191299 5 C px
42 -0.183872 2 N pz 69 -0.179850 3 O px
307 0.178963 11 C pz 11 -0.172919 1 O px
305 0.171943 11 C px 220 -0.166959 8 C pz
Vector 58 Occ=0.000000D+00 E= 3.619749D-02
MO Center= -3.7D-01, 9.0D-01, -2.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.386184 14 N px 365 0.326225 14 N px
220 -0.298058 8 C pz 352 -0.277832 13 H s
130 0.253789 5 C s 427 -0.253358 16 O px
398 -0.248119 15 O px 217 -0.242964 8 C s
373 0.227156 14 N px 423 -0.221939 16 O px
Vector 59 Occ=0.000000D+00 E= 8.198511D-02
MO Center= -1.0D+00, -4.2D+00, -2.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.235033 10 C s 479 -1.988822 20 H s
489 -1.971874 21 H s 219 1.606768 8 C py
499 -1.224482 22 H s 161 -1.143419 6 C py
220 1.002142 8 C pz 449 -0.826025 17 H s
271 0.818866 10 C s 246 -0.758470 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034499D-01
MO Center= -3.7D-01, -2.5D+00, 7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.283152 17 H s 459 3.012951 18 H s
479 -2.811532 20 H s 161 2.551113 6 C py
133 -2.316408 5 C pz 130 -1.661176 5 C s
102 1.579129 4 C px 275 1.487090 10 C s
43 -1.348457 2 N s 103 1.198154 4 C py
Vector 61 Occ=0.000000D+00 E= 1.094139D-01
MO Center= -1.9D+00, -5.0D-01, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.875925 6 C py 352 -2.321967 13 H s
479 -2.201997 20 H s 459 2.167386 18 H s
489 1.968737 21 H s 469 -1.850850 19 H s
217 1.540639 8 C s 219 -1.528449 8 C py
275 -1.481542 10 C s 335 1.442000 12 C py
Vector 62 Occ=0.000000D+00 E= 1.182831D-01
MO Center= 3.3D-01, -7.3D-01, -1.5D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -4.650139 13 H s 219 4.500172 8 C py
335 4.217196 12 C py 217 -3.804934 8 C s
275 3.498112 10 C s 499 -3.362304 22 H s
103 -2.668426 4 C py 131 -2.585976 5 C px
220 -2.495548 8 C pz 162 -2.432166 6 C pz
Vector 63 Occ=0.000000D+00 E= 1.262750D-01
MO Center= -7.7D-01, -1.7D+00, 7.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.770163 17 H s 217 -3.913528 8 C s
133 -3.862959 5 C pz 479 3.665905 20 H s
131 -3.608868 5 C px 275 3.227968 10 C s
219 2.933084 8 C py 489 -2.934770 21 H s
104 2.130675 4 C pz 162 -1.863907 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.295855D-01
MO Center= 7.0D-01, -6.2D-01, -4.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 5.164710 13 H s 449 -4.797653 17 H s
133 3.691813 5 C pz 335 -3.708653 12 C py
499 -3.229649 22 H s 131 2.290321 5 C px
489 2.073922 21 H s 161 2.060880 6 C py
459 2.054037 18 H s 219 -1.813669 8 C py
Vector 65 Occ=0.000000D+00 E= 1.357794D-01
MO Center= -2.5D-01, -4.5D-01, -3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.607373 18 H s 161 2.568815 6 C py
372 -1.838266 14 N s 219 -1.793419 8 C py
307 -1.786797 11 C pz 275 1.513627 10 C s
104 -1.480124 4 C pz 479 -1.246979 20 H s
335 -1.240716 12 C py 133 1.092920 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.391336D-01
MO Center= -8.9D-02, -1.8D+00, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.313441 18 H s 161 3.839608 6 C py
307 -3.778949 11 C pz 275 3.593508 10 C s
489 -3.463127 21 H s 449 -3.186012 17 H s
220 2.971714 8 C pz 104 -2.617588 4 C pz
133 2.475905 5 C pz 372 -2.363402 14 N s
Vector 67 Occ=0.000000D+00 E= 1.550563D-01
MO Center= 4.6D-01, -9.7D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.443159 2 N s 104 -5.660752 4 C pz
130 -3.490124 5 C s 219 -3.365037 8 C py
459 3.274975 18 H s 101 -3.218865 4 C s
102 -3.172981 4 C px 133 2.968614 5 C pz
132 2.868675 5 C py 489 -2.779409 21 H s
Vector 68 Occ=0.000000D+00 E= 1.666267D-01
MO Center= -4.4D-01, -5.6D-01, 1.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.118156 18 H s 489 -4.200475 21 H s
307 3.884065 11 C pz 449 -3.796464 17 H s
372 3.322856 14 N s 104 2.856600 4 C pz
102 2.731967 4 C px 43 -2.529324 2 N s
499 2.250609 22 H s 275 2.204407 10 C s
Vector 69 Occ=0.000000D+00 E= 1.723602D-01
MO Center= -2.9D-01, -2.3D+00, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 7.613077 18 H s 489 -5.429185 21 H s
449 -3.978021 17 H s 161 3.716789 6 C py
159 -3.389652 6 C s 220 -3.404374 8 C pz
479 3.334431 20 H s 217 -3.163358 8 C s
132 -3.056594 5 C py 276 2.630956 10 C px
Vector 70 Occ=0.000000D+00 E= 1.816935D-01
MO Center= -3.8D-01, -8.3D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.609814 6 C py 278 2.102669 10 C pz
372 -1.968371 14 N s 449 1.870568 17 H s
430 1.849916 16 O s 489 -1.791998 21 H s
499 1.667668 22 H s 352 1.582839 13 H s
219 -1.560483 8 C py 160 -1.469862 6 C px
Vector 71 Occ=0.000000D+00 E= 1.871109D-01
MO Center= 2.9D-01, -3.2D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.120205 6 C py 307 -7.390546 11 C pz
459 7.045792 18 H s 219 -5.997230 8 C py
217 5.336906 8 C s 372 -5.203796 14 N s
103 4.777832 4 C py 43 -4.171258 2 N s
306 3.798583 11 C py 159 3.639450 6 C s
Vector 72 Occ=0.000000D+00 E= 1.910665D-01
MO Center= -1.1D-01, 2.9D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.420773 10 C s 220 4.283365 8 C pz
131 3.550461 5 C px 217 3.099622 8 C s
336 -2.778942 12 C pz 161 -2.555123 6 C py
102 -2.417144 4 C px 133 2.312070 5 C pz
132 2.205104 5 C py 372 2.088650 14 N s
Vector 73 Occ=0.000000D+00 E= 1.976923D-01
MO Center= -4.5D-01, 9.7D-03, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.870742 2 N s 275 -5.720323 10 C s
372 4.500251 14 N s 220 -3.371675 8 C pz
307 3.008171 11 C pz 489 2.802321 21 H s
14 -2.787540 1 O s 72 -2.348002 3 O s
304 -2.351453 11 C s 219 -2.235467 8 C py
Vector 74 Occ=0.000000D+00 E= 2.002984D-01
MO Center= -2.1D-03, -2.5D+00, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.964877 10 C s 219 7.393820 8 C py
161 -5.998966 6 C py 459 -5.052267 18 H s
217 -4.690604 8 C s 103 -4.369582 4 C py
43 3.971056 2 N s 130 3.695114 5 C s
489 -3.616275 21 H s 162 -3.226207 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.028056D-01
MO Center= -1.4D+00, -1.1D+00, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.369419 8 C pz 219 6.025551 8 C py
275 5.442023 10 C s 277 4.887139 10 C py
489 4.167367 21 H s 459 -4.037478 18 H s
305 3.582280 11 C px 43 -3.273106 2 N s
217 -3.188959 8 C s 479 3.099812 20 H s
Vector 76 Occ=0.000000D+00 E= 2.118841D-01
MO Center= -4.2D-01, -1.0D+00, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.765425 15 O s 479 -4.630512 20 H s
278 -3.903669 10 C pz 374 -3.891600 14 N py
275 3.595371 10 C s 489 3.499918 21 H s
219 -3.458419 8 C py 372 -2.973514 14 N s
305 -2.839763 11 C px 499 -2.742147 22 H s
Vector 77 Occ=0.000000D+00 E= 2.134155D-01
MO Center= -5.2D-01, -8.7D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.037913 18 H s 162 -5.349429 6 C pz
217 -4.842929 8 C s 43 -4.434105 2 N s
275 3.712153 10 C s 489 -3.634602 21 H s
159 -3.510352 6 C s 161 3.480160 6 C py
102 3.272122 4 C px 104 3.088740 4 C pz
Vector 78 Occ=0.000000D+00 E= 2.205321D-01
MO Center= -1.6D-01, -1.3D+00, 6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.726187 10 C s 499 -4.261870 22 H s
133 -3.900058 5 C pz 449 3.298304 17 H s
401 -3.273073 15 O s 131 -3.034806 5 C px
276 2.939542 10 C px 374 2.741354 14 N py
430 2.704897 16 O s 489 -2.361301 21 H s
Vector 79 Occ=0.000000D+00 E= 2.280068D-01
MO Center= -1.3D-01, -8.4D-01, -8.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.794584 10 C s 372 -7.719760 14 N s
307 -6.775683 11 C pz 489 -5.093176 21 H s
219 4.847651 8 C py 459 4.783633 18 H s
401 4.074167 15 O s 160 3.994383 6 C px
336 3.568334 12 C pz 217 -3.411213 8 C s
Vector 80 Occ=0.000000D+00 E= 2.292819D-01
MO Center= -4.5D-02, 2.4D-02, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.426613 10 C s 335 8.173795 12 C py
352 -7.491728 13 H s 133 -6.660923 5 C pz
217 -6.468608 8 C s 161 5.762007 6 C py
219 5.705404 8 C py 220 -5.677009 8 C pz
459 5.662517 18 H s 131 -5.174306 5 C px
Vector 81 Occ=0.000000D+00 E= 2.311955D-01
MO Center= 4.9D-01, -6.4D-01, 1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -6.596699 14 N s 219 6.183810 8 C py
14 -5.075894 1 O s 43 5.003476 2 N s
449 4.946090 17 H s 335 4.708062 12 C py
217 -4.494640 8 C s 162 -4.125066 6 C pz
131 -3.923618 5 C px 133 -3.849821 5 C pz
Vector 82 Occ=0.000000D+00 E= 2.365703D-01
MO Center= -2.9D-01, 5.9D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.822476 4 C pz 305 6.770171 11 C px
218 -6.173728 8 C px 307 5.959294 11 C pz
335 -5.048957 12 C py 352 5.064489 13 H s
372 4.852713 14 N s 132 -4.292991 5 C py
220 -3.727119 8 C pz 159 -3.392882 6 C s
Vector 83 Occ=0.000000D+00 E= 2.377124D-01
MO Center= -1.1D-01, -4.0D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.330104 2 N s 218 5.862384 8 C px
220 5.884774 8 C pz 131 5.736267 5 C px
161 5.211726 6 C py 104 -4.768273 4 C pz
133 4.331858 5 C pz 102 -4.138256 4 C px
14 -4.007441 1 O s 101 -3.788494 4 C s
Vector 84 Occ=0.000000D+00 E= 2.420619D-01
MO Center= -7.8D-01, -1.7D+00, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.313966 8 C s 219 -13.850671 8 C py
160 11.438875 6 C px 130 -9.953132 5 C s
162 9.884895 6 C pz 131 9.554477 5 C px
103 9.177106 4 C py 275 -8.275565 10 C s
132 7.390503 5 C py 101 -7.152932 4 C s
Vector 85 Occ=0.000000D+00 E= 2.468925D-01
MO Center= -6.2D-01, -3.6D-02, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.456370 6 C pz 130 -5.367180 5 C s
132 4.757356 5 C py 352 4.594274 13 H s
220 4.451897 8 C pz 335 -4.431110 12 C py
275 4.269350 10 C s 449 3.750475 17 H s
101 -3.616948 4 C s 333 -3.619908 12 C s
Vector 86 Occ=0.000000D+00 E= 2.560412D-01
MO Center= 1.9D-01, -1.6D+00, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.336531 10 C s 133 8.749505 5 C pz
449 -8.239286 17 H s 43 6.348957 2 N s
104 -6.151151 4 C pz 14 -4.891049 1 O s
459 4.804657 18 H s 131 4.775728 5 C px
220 4.331880 8 C pz 372 -4.188450 14 N s
Vector 87 Occ=0.000000D+00 E= 2.608303D-01
MO Center= 1.0D-01, -2.1D-01, 6.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.182222 6 C pz 217 10.975779 8 C s
130 -8.385394 5 C s 132 7.953082 5 C py
220 7.746990 8 C pz 459 -6.897840 18 H s
160 6.794805 6 C px 159 6.654008 6 C s
131 6.452797 5 C px 306 -6.323040 11 C py
Vector 88 Occ=0.000000D+00 E= 2.679629D-01
MO Center= -3.9D-01, -4.0D-03, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.480543 5 C px 162 12.044405 6 C pz
305 -10.518369 11 C px 102 -10.116657 4 C px
217 8.483960 8 C s 372 -7.340134 14 N s
132 6.985803 5 C py 459 -6.317132 18 H s
130 -6.245974 5 C s 159 5.936340 6 C s
Vector 89 Occ=0.000000D+00 E= 2.710119D-01
MO Center= -3.1D-02, -4.0D-01, -6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.356579 11 C pz 372 11.996036 14 N s
220 -8.549990 8 C pz 430 -7.739885 16 O s
336 -7.357384 12 C pz 489 -5.626989 21 H s
104 5.216278 4 C pz 375 -4.745100 14 N pz
374 -3.744402 14 N py 459 3.298146 18 H s
Vector 90 Occ=0.000000D+00 E= 2.733904D-01
MO Center= 2.2D-01, -4.4D-01, 6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 9.826119 18 H s 104 -8.494754 4 C pz
43 8.002147 2 N s 133 7.667008 5 C pz
307 -7.158839 11 C pz 489 -5.551435 21 H s
161 4.607555 6 C py 132 4.559325 5 C py
449 -4.347718 17 H s 131 4.185275 5 C px
Vector 91 Occ=0.000000D+00 E= 2.784044D-01
MO Center= 6.5D-02, -8.2D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.355795 8 C pz 131 12.043037 5 C px
217 12.089879 8 C s 162 11.833463 6 C pz
132 10.799561 5 C py 104 -9.905745 4 C pz
307 -9.714057 11 C pz 160 8.828027 6 C px
43 8.604563 2 N s 101 -8.453830 4 C s
Vector 92 Occ=0.000000D+00 E= 2.848944D-01
MO Center= 3.4D-01, 7.8D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.487713 14 N s 401 -7.483119 15 O s
14 -6.414497 1 O s 306 -6.091493 11 C py
43 5.847574 2 N s 45 -5.831711 2 N py
219 5.839543 8 C py 307 5.566069 11 C pz
374 5.568725 14 N py 104 -4.888637 4 C pz
Vector 93 Occ=0.000000D+00 E= 2.873389D-01
MO Center= 8.4D-01, 3.2D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.380585 2 N s 72 -7.344978 3 O s
103 -7.290502 4 C py 161 -7.171459 6 C py
219 6.416072 8 C py 335 5.625783 12 C py
459 -5.486084 18 H s 45 4.876636 2 N py
102 -4.877163 4 C px 336 -4.542895 12 C pz
Vector 94 Occ=0.000000D+00 E= 2.896619D-01
MO Center= 3.8D-02, -6.1D-01, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.878017 5 C py 217 18.849723 8 C s
131 17.783981 5 C px 162 17.448842 6 C pz
130 -15.351499 5 C s 160 15.242287 6 C px
220 14.537071 8 C pz 101 -12.451905 4 C s
306 -11.391636 11 C py 159 7.727197 6 C s
Vector 95 Occ=0.000000D+00 E= 2.982899D-01
MO Center= 2.6D-01, -7.9D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.139613 2 N s 14 -6.543351 1 O s
307 -6.300613 11 C pz 336 5.870813 12 C pz
104 -4.913082 4 C pz 45 -4.579121 2 N py
46 4.326986 2 N pz 131 -4.325071 5 C px
372 -4.297171 14 N s 217 -3.915129 8 C s
Vector 96 Occ=0.000000D+00 E= 3.010599D-01
MO Center= -4.2D-01, 8.4D-02, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.933135 2 N s 220 -10.863489 8 C pz
307 9.987633 11 C pz 372 9.632588 14 N s
102 -7.497677 4 C px 72 -5.888361 3 O s
103 -5.633547 4 C py 161 -5.461669 6 C py
219 -5.414097 8 C py 275 -4.622160 10 C s
Vector 97 Occ=0.000000D+00 E= 3.036098D-01
MO Center= -1.7D-01, -2.6D-01, 4.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 18.311893 8 C py 104 16.461981 4 C pz
43 -14.998920 2 N s 307 13.731942 11 C pz
217 -13.654070 8 C s 131 -13.226966 5 C px
162 -11.562919 6 C pz 102 9.967654 4 C px
130 9.122522 5 C s 161 -8.938305 6 C py
Vector 98 Occ=0.000000D+00 E= 3.151678D-01
MO Center= -9.5D-02, -5.8D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.498177 14 N s 307 10.102226 11 C pz
131 8.511517 5 C px 162 8.069498 6 C pz
130 -7.345031 5 C s 275 5.762850 10 C s
336 -5.759727 12 C pz 101 -5.037744 4 C s
217 5.038750 8 C s 306 -4.999141 11 C py
Vector 99 Occ=0.000000D+00 E= 3.206456D-01
MO Center= 3.7D-01, 7.9D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.362377 6 C pz 132 7.104575 5 C py
43 6.687672 2 N s 217 6.602057 8 C s
160 6.280471 6 C px 459 -5.999628 18 H s
130 -5.748620 5 C s 336 -5.768099 12 C pz
161 -4.627439 6 C py 220 4.577306 8 C pz
Vector 100 Occ=0.000000D+00 E= 3.324499D-01
MO Center= 1.7D-01, 5.7D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.553224 2 N s 372 -8.566616 14 N s
104 -7.147631 4 C pz 275 -5.634799 10 C s
102 -4.409167 4 C px 220 -3.996441 8 C pz
14 -3.892167 1 O s 307 -3.569217 11 C pz
219 -3.467712 8 C py 305 -3.183715 11 C px
Vector 101 Occ=0.000000D+00 E= 3.341010D-01
MO Center= -3.1D-01, -6.4D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.233639 8 C pz 307 -14.745598 11 C pz
372 -12.685942 14 N s 275 9.167049 10 C s
159 6.402809 6 C s 430 5.343271 16 O s
43 -4.939401 2 N s 217 4.669254 8 C s
336 4.236266 12 C pz 304 3.960990 11 C s
Vector 102 Occ=0.000000D+00 E= 3.417338D-01
MO Center= 4.9D-01, -4.2D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.283658 8 C s 219 -21.633001 8 C py
162 17.210484 6 C pz 131 15.592766 5 C px
103 13.712931 4 C py 132 13.498902 5 C py
43 -13.376732 2 N s 160 13.303645 6 C px
130 -12.093818 5 C s 159 9.919263 6 C s
Vector 103 Occ=0.000000D+00 E= 3.461805D-01
MO Center= -3.0D-01, -7.9D-02, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.360127 14 N s 220 7.362934 8 C pz
130 -4.510404 5 C s 104 -4.451954 4 C pz
160 4.006027 6 C px 102 3.689650 4 C px
101 -3.463699 4 C s 161 3.410884 6 C py
219 -2.855888 8 C py 133 2.613873 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.488470D-01
MO Center= -5.6D-01, -4.3D-01, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.405374 14 N s 307 8.994172 11 C pz
336 -6.604243 12 C pz 103 6.540150 4 C py
162 6.141253 6 C pz 306 -5.401641 11 C py
161 5.159438 6 C py 217 4.931939 8 C s
104 4.881159 4 C pz 130 -4.460717 5 C s
Vector 105 Occ=0.000000D+00 E= 3.562882D-01
MO Center= -3.3D-01, -9.2D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.664946 8 C pz 275 11.740118 10 C s
307 -9.063167 11 C pz 43 6.960542 2 N s
132 6.205807 5 C py 101 -6.110005 4 C s
130 -6.105242 5 C s 104 -5.117540 4 C pz
160 4.334577 6 C px 374 -4.331795 14 N py
Vector 106 Occ=0.000000D+00 E= 3.676355D-01
MO Center= -6.0D-02, 2.0D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.023865 14 N s 104 -6.581637 4 C pz
132 5.109735 5 C py 133 4.755009 5 C pz
336 4.709406 12 C pz 220 4.653038 8 C pz
131 4.439784 5 C px 130 -4.140535 5 C s
375 4.008471 14 N pz 160 3.874783 6 C px
Vector 107 Occ=0.000000D+00 E= 3.705038D-01
MO Center= 2.5D-01, -7.1D-01, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.398392 8 C s 132 15.114026 5 C py
220 14.623342 8 C pz 131 13.861768 5 C px
307 -11.301352 11 C pz 162 11.224587 6 C pz
372 -11.128985 14 N s 101 -10.933424 4 C s
130 -10.941282 5 C s 159 10.737770 6 C s
Vector 108 Occ=0.000000D+00 E= 3.767409D-01
MO Center= 2.2D-01, -7.2D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.584467 5 C px 217 9.443251 8 C s
133 9.376890 5 C pz 336 -8.950162 12 C pz
220 7.126983 8 C pz 307 7.094541 11 C pz
130 -6.491668 5 C s 101 -6.085396 4 C s
372 5.867403 14 N s 449 -5.775934 17 H s
Vector 109 Occ=0.000000D+00 E= 3.838873D-01
MO Center= 5.7D-01, -2.9D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.961404 5 C px 220 13.420448 8 C pz
217 13.325567 8 C s 132 10.893066 5 C py
162 10.142427 6 C pz 160 7.878754 6 C px
101 -7.667027 4 C s 130 -7.553088 5 C s
159 7.512615 6 C s 133 7.138462 5 C pz
Vector 110 Occ=0.000000D+00 E= 3.853153D-01
MO Center= 1.7D-01, 1.4D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.462788 8 C py 275 6.958188 10 C s
161 -6.617887 6 C py 335 4.421375 12 C py
130 4.315052 5 C s 43 -4.240969 2 N s
459 -4.178642 18 H s 103 -3.951161 4 C py
372 3.902879 14 N s 401 -3.757440 15 O s
Vector 111 Occ=0.000000D+00 E= 3.927909D-01
MO Center= 3.8D-02, -5.8D-02, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.258514 10 C s 219 10.729057 8 C py
220 10.632521 8 C pz 161 -7.899335 6 C py
305 7.559902 11 C px 132 5.605169 5 C py
459 -5.574509 18 H s 218 -4.700087 8 C px
155 4.656677 6 C s 306 -4.197321 11 C py
Vector 112 Occ=0.000000D+00 E= 3.945909D-01
MO Center= -3.2D-01, -8.9D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.717427 10 C s 219 9.092947 8 C py
305 6.146581 11 C px 372 -5.809838 14 N s
220 5.360058 8 C pz 161 -4.266047 6 C py
217 -3.796552 8 C s 104 3.654761 4 C pz
218 -3.478678 8 C px 278 3.419679 10 C pz
Vector 113 Occ=0.000000D+00 E= 4.010751D-01
MO Center= 9.3D-02, 1.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.943093 8 C pz 130 -11.981663 5 C s
275 10.002901 10 C s 101 -9.912176 4 C s
131 9.710144 5 C px 104 -9.489746 4 C pz
162 8.158083 6 C pz 217 7.281260 8 C s
161 7.130085 6 C py 307 -6.513228 11 C pz
Vector 114 Occ=0.000000D+00 E= 4.032224D-01
MO Center= 3.4D-01, 8.1D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 15.941901 8 C py 217 -13.309187 8 C s
220 -12.338346 8 C pz 335 12.178737 12 C py
130 12.066298 5 C s 162 -11.175878 6 C pz
131 -10.078592 5 C px 103 -9.821827 4 C py
334 9.419616 12 C px 160 -9.354721 6 C px
Vector 115 Occ=0.000000D+00 E= 4.087972D-01
MO Center= -7.4D-01, -4.4D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.370345 8 C s 220 15.971496 8 C pz
162 14.536343 6 C pz 160 14.044181 6 C px
130 -12.945254 5 C s 132 12.893761 5 C py
104 -11.078841 4 C pz 131 11.041526 5 C px
307 -10.648626 11 C pz 101 -10.508159 4 C s
Vector 116 Occ=0.000000D+00 E= 4.150425D-01
MO Center= -4.7D-01, -6.0D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 14.762420 6 C py 307 -13.736495 11 C pz
459 11.078900 18 H s 275 9.527456 10 C s
372 -9.306365 14 N s 132 -6.626956 5 C py
306 6.619114 11 C py 336 5.964849 12 C pz
217 -5.869809 8 C s 220 5.206797 8 C pz
Vector 117 Occ=0.000000D+00 E= 4.230772D-01
MO Center= 5.9D-01, 7.2D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.521394 2 N py 275 4.208950 10 C s
44 -3.869964 2 N px 307 -3.688336 11 C pz
132 3.592360 5 C py 220 3.558012 8 C pz
14 3.360769 1 O s 72 -3.370862 3 O s
162 3.187411 6 C pz 155 -3.100784 6 C s
Vector 118 Occ=0.000000D+00 E= 4.251659D-01
MO Center= -2.1D-01, 1.5D-01, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.615608 11 C pz 220 -11.566193 8 C pz
372 9.638236 14 N s 104 9.193608 4 C pz
336 -8.832932 12 C pz 45 7.648258 2 N py
46 -7.136768 2 N pz 103 -6.997234 4 C py
133 -6.904064 5 C pz 72 -6.384511 3 O s
Vector 119 Occ=0.000000D+00 E= 4.308810D-01
MO Center= -3.8D-01, -5.5D-01, -3.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.285080 8 C pz 374 -8.604981 14 N py
133 -6.671325 5 C pz 307 -6.541639 11 C pz
219 6.056411 8 C py 430 -5.401877 16 O s
104 4.937682 4 C pz 449 4.936739 17 H s
335 4.884852 12 C py 132 4.575094 5 C py
Vector 120 Occ=0.000000D+00 E= 4.391696D-01
MO Center= 1.2D-01, 2.3D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.922055 12 C pz 220 -7.414743 8 C pz
217 -6.584033 8 C s 373 5.697430 14 N px
130 5.085197 5 C s 213 5.092171 8 C s
132 -5.031693 5 C py 160 -4.750942 6 C px
103 -4.684756 4 C py 162 -4.512694 6 C pz
Vector 121 Occ=0.000000D+00 E= 4.415265D-01
MO Center= -3.3D-01, -3.9D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.428427 5 C py 45 5.821177 2 N py
220 5.808534 8 C pz 102 5.398061 4 C px
275 5.316121 10 C s 103 -4.988104 4 C py
126 -4.093479 5 C s 218 -4.076952 8 C px
489 -3.832238 21 H s 14 3.797697 1 O s
Vector 122 Occ=0.000000D+00 E= 4.457266D-01
MO Center= -6.5D-01, 1.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.201968 14 N py 219 8.099351 8 C py
430 7.280237 16 O s 306 -7.026306 11 C py
104 6.290639 4 C pz 401 -6.049725 15 O s
46 -5.403536 2 N pz 275 5.205421 10 C s
335 5.161705 12 C py 246 4.391631 9 O s
Vector 123 Occ=0.000000D+00 E= 4.474694D-01
MO Center= -4.9D-01, -6.0D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.417990 6 C pz 131 9.961911 5 C px
217 9.585716 8 C s 219 -9.222712 8 C py
103 6.943898 4 C py 130 -6.927231 5 C s
132 6.271204 5 C py 159 5.396309 6 C s
335 -4.796672 12 C py 101 -4.587362 4 C s
Vector 124 Occ=0.000000D+00 E= 4.512184D-01
MO Center= -1.1D+00, -1.9D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 6.014018 11 C py 218 5.472096 8 C px
305 -5.458965 11 C px 219 -4.977509 8 C py
275 -4.906947 10 C s 307 -4.700592 11 C pz
132 4.440284 5 C py 161 -4.206445 6 C py
459 -4.207304 18 H s 375 3.955862 14 N pz
Vector 125 Occ=0.000000D+00 E= 4.530139D-01
MO Center= -3.3D-01, -2.3D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 15.057100 8 C py 217 -12.634124 8 C s
220 -11.621763 8 C pz 103 -10.765024 4 C py
275 8.685618 10 C s 307 8.712338 11 C pz
159 -7.895988 6 C s 45 7.416979 2 N py
161 -7.450581 6 C py 133 -6.813869 5 C pz
Vector 126 Occ=0.000000D+00 E= 4.617960D-01
MO Center= -3.9D-01, -1.2D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.186439 2 N s 217 6.577914 8 C s
220 6.192434 8 C pz 159 4.745464 6 C s
336 -4.619794 12 C pz 246 -4.573801 9 O s
14 -4.337701 1 O s 307 -4.276966 11 C pz
188 -3.779363 7 O s 335 3.763066 12 C py
Vector 127 Occ=0.000000D+00 E= 4.651398D-01
MO Center= 5.8D-01, 5.3D-01, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.985230 11 C pz 375 -8.534424 14 N pz
401 7.309233 15 O s 336 -7.072710 12 C pz
220 -5.536882 8 C pz 374 -5.428753 14 N py
430 -5.214594 16 O s 305 -4.935428 11 C px
218 4.715419 8 C px 46 -4.313924 2 N pz
Vector 128 Occ=0.000000D+00 E= 4.712940D-01
MO Center= -3.5D-01, -5.5D-01, 8.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.690793 8 C pz 131 8.067710 5 C px
162 7.610993 6 C pz 217 7.234969 8 C s
159 6.423011 6 C s 372 5.929744 14 N s
306 -5.491495 11 C py 430 -5.180834 16 O s
72 -4.714534 3 O s 132 4.687616 5 C py
Vector 129 Occ=0.000000D+00 E= 4.777701D-01
MO Center= -3.3D-01, 1.2D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.261159 8 C s 307 -6.689570 11 C pz
220 6.308910 8 C pz 213 5.708637 8 C s
103 4.351506 4 C py 334 -4.337721 12 C px
14 4.213546 1 O s 131 4.207280 5 C px
97 -4.135184 4 C s 130 -4.052336 5 C s
Vector 130 Occ=0.000000D+00 E= 4.804212D-01
MO Center= 2.3D-01, 1.5D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.380935 14 N s 162 6.830920 6 C pz
430 -6.723783 16 O s 43 6.349943 2 N s
46 5.320072 2 N pz 155 -5.314156 6 C s
14 -5.182478 1 O s 104 -5.170539 4 C pz
219 -4.784445 8 C py 335 4.541399 12 C py
Vector 131 Occ=0.000000D+00 E= 4.830581D-01
MO Center= -6.1D-01, -4.6D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.223184 8 C pz 372 -16.741011 14 N s
307 -13.728957 11 C pz 217 11.959292 8 C s
131 10.842418 5 C px 101 -9.011140 4 C s
159 8.584485 6 C s 132 8.402708 5 C py
130 -8.232187 5 C s 104 -7.857495 4 C pz
Vector 132 Occ=0.000000D+00 E= 4.909063D-01
MO Center= -4.0D-01, -1.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.702149 14 N s 43 9.175601 2 N s
401 -7.827014 15 O s 459 7.607272 18 H s
307 7.367594 11 C pz 72 -7.138281 3 O s
133 6.548455 5 C pz 430 -5.983975 16 O s
162 -5.597908 6 C pz 220 -5.248549 8 C pz
Vector 133 Occ=0.000000D+00 E= 4.945403D-01
MO Center= -2.0D-01, -1.8D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.660511 8 C s 131 22.870486 5 C px
162 21.264707 6 C pz 132 20.909126 5 C py
160 18.473138 6 C px 219 -15.484381 8 C py
130 -15.029549 5 C s 220 14.778883 8 C pz
101 -14.184163 4 C s 104 -11.611022 4 C pz
Vector 134 Occ=0.000000D+00 E= 5.011783D-01
MO Center= -4.6D-01, 8.9D-02, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 13.887721 4 C pz 131 -12.336477 5 C px
133 -10.467732 5 C pz 130 9.882824 5 C s
220 -9.648127 8 C pz 217 -9.143386 8 C s
14 8.054376 1 O s 188 -8.010196 7 O s
132 -7.659708 5 C py 101 7.513002 4 C s
center of mass
--------------
x = -0.04978780 y = -0.01424178 z = 0.04273538
moments of inertia (a.u.)
------------------
4353.600417593248 -898.665549407644 -1153.018083070271
-898.665549407644 4183.304271081891 -249.497843217252
-1153.018083070271 -249.497843217252 2963.878873385735
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.114019 4.587778 4.587778 -9.289574
1 0 1 0 -1.030250 5.626424 5.626424 -12.283099
1 0 0 1 -0.734175 -2.009472 -2.009472 3.284768
2 2 0 0 -81.199341 -399.989720 -399.989720 718.780098
2 1 1 0 -7.856767 -239.974287 -239.974287 472.091808
2 1 0 1 -8.544456 -295.941548 -295.941548 583.338639
2 0 2 0 -74.945959 -466.233862 -466.233862 857.521765
2 0 1 1 3.109918 -71.333055 -71.333055 145.776027
2 0 0 2 -91.867014 -763.605255 -763.605255 1435.343496
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.217650 1.021218 5.948448 0.001690 -0.000714 0.003446
2 N 3.489447 2.068624 3.996283 -0.001138 -0.002844 0.001403
3 O 4.266889 4.170682 3.323740 0.000916 0.005234 -0.003470
4 C 1.618711 0.786805 2.383861 -0.000976 -0.001178 0.002035
5 C 0.799650 -1.604025 3.030807 0.001320 -0.002093 -0.002156
6 C -1.384313 -2.755653 1.711214 -0.001695 0.001015 -0.002897
7 O -3.817106 -2.412686 3.180726 0.001133 -0.001920 0.002159
8 C -1.576356 -1.756005 -0.889551 0.001623 -0.001625 0.003479
9 O -3.134131 -2.995498 -2.601727 -0.002460 -0.000524 -0.001772
10 C -2.093717 -5.256076 -3.605185 -0.001316 0.000152 0.000521
11 C -0.601549 0.597259 -1.472176 -0.000494 0.001233 0.001152
12 C 0.886955 2.043231 0.168216 -0.002649 0.000208 -0.000205
13 H 1.653867 3.846374 -0.377911 0.002148 0.001398 -0.001530
14 N -0.953731 1.632987 -4.029264 0.003357 -0.000569 -0.000023
15 O -1.691772 3.830905 -4.227216 -0.001481 0.000806 -0.001516
16 O -0.467979 0.279668 -5.849972 -0.000567 0.000881 -0.000304
17 H 1.521679 -2.516534 4.703528 -0.000911 -0.000666 0.000600
18 H -1.259571 -4.821766 1.731142 0.001782 -0.002132 -0.000005
19 H -4.285029 -0.662084 2.953412 -0.001365 0.002680 -0.001467
20 H -3.490313 -6.020424 -4.907628 0.000353 0.000519 0.000005
21 H -1.723478 -6.643268 -2.115614 0.000288 0.000204 0.000545
22 H -0.341449 -4.864199 -4.626401 0.000443 -0.000066 -0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.60 |
----------------------------------------
| WALL | 0.01 | 19.33 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -831.89766722 -1.2D-03 0.00601 0.00114 0.09478 0.31225 1457.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23405 0.00373
2 Stretch 2 3 1.23825 0.00601
3 Stretch 2 4 1.47246 0.00256
4 Stretch 4 5 1.38048 0.00167
5 Stretch 4 12 1.40239 0.00195
6 Stretch 5 6 1.48144 0.00063
7 Stretch 5 17 1.07827 0.00047
8 Stretch 6 7 1.51492 0.00064
9 Stretch 6 8 1.47793 -0.00113
10 Stretch 6 18 1.09538 0.00224
11 Stretch 7 19 0.96642 0.00310
12 Stretch 8 9 1.38949 0.00192
13 Stretch 8 11 1.38272 0.00239
14 Stretch 9 10 1.41989 -0.00117
15 Stretch 10 20 1.08849 -0.00044
16 Stretch 10 21 1.09480 0.00031
17 Stretch 10 22 1.09309 0.00036
18 Stretch 11 12 1.39981 -0.00060
19 Stretch 11 14 1.47178 0.00195
20 Stretch 12 13 1.07642 0.00246
21 Stretch 14 15 1.23137 0.00136
22 Stretch 14 16 1.22769 -0.00039
23 Bend 1 2 3 122.70625 0.00038
24 Bend 1 2 4 119.21724 0.00177
25 Bend 2 4 5 119.31189 0.00264
26 Bend 2 4 12 116.85347 -0.00192
27 Bend 3 2 4 118.07651 -0.00216
28 Bend 4 5 6 120.33443 -0.00014
29 Bend 4 5 17 120.18185 0.00058
30 Bend 4 12 11 114.49900 -0.00007
31 Bend 4 12 13 122.72599 0.00005
32 Bend 5 4 12 123.72051 -0.00073
33 Bend 5 6 7 111.82084 -0.00039
34 Bend 5 6 8 110.20285 0.00049
35 Bend 5 6 18 111.04189 -0.00055
36 Bend 6 5 17 118.63056 -0.00048
37 Bend 6 7 19 105.58577 -0.00011
38 Bend 6 8 9 118.62347 -0.00031
39 Bend 6 8 11 120.28750 0.00056
40 Bend 7 6 8 112.12891 -0.00014
41 Bend 7 6 18 99.54647 0.00050
42 Bend 8 6 18 111.73838 0.00006
43 Bend 8 9 10 114.30039 -0.00091
44 Bend 8 11 12 124.32979 -0.00007
45 Bend 8 11 14 119.54751 0.00037
46 Bend 9 8 11 120.07084 -0.00026
47 Bend 9 10 20 106.65413 -0.00002
48 Bend 9 10 21 111.40924 -0.00032
49 Bend 9 10 22 110.73100 0.00008
50 Bend 11 12 13 122.01989 -0.00004
51 Bend 11 14 15 118.04191 0.00076
52 Bend 11 14 16 118.54119 0.00023
53 Bend 12 11 14 115.96577 -0.00030
54 Bend 15 14 16 123.40993 -0.00098
55 Bend 20 10 21 109.16218 0.00034
56 Bend 20 10 22 109.47625 0.00001
57 Bend 21 10 22 109.35056 -0.00007
58 Torsion 1 2 4 5 -2.75711 -0.00019
59 Torsion 1 2 4 12 -179.01835 -0.00003
60 Torsion 2 4 5 6 169.45439 -0.00001
61 Torsion 2 4 5 17 0.17249 0.00032
62 Torsion 2 4 12 11 171.14176 0.00027
63 Torsion 2 4 12 13 0.92296 0.00061
64 Torsion 3 2 4 5 177.26518 -0.00017
65 Torsion 3 2 4 12 1.00394 -0.00001
66 Torsion 4 5 6 7 -96.92344 0.00020
67 Torsion 4 5 6 8 28.50630 0.00010
68 Torsion 4 5 6 18 152.86767 0.00013
69 Torsion 4 12 11 8 7.94235 0.00013
70 Torsion 4 12 11 14 -167.46791 0.00025
71 Torsion 5 4 12 11 -4.93845 0.00031
72 Torsion 5 4 12 13 -175.15725 0.00064
73 Torsion 5 6 7 19 74.72105 0.00064
74 Torsion 5 6 8 9 165.89236 0.00019
75 Torsion 5 6 8 11 -25.63889 0.00010
76 Torsion 6 5 4 12 -14.55634 -0.00022
77 Torsion 6 8 9 10 -77.21044 0.00052
78 Torsion 6 8 11 12 8.67232 -0.00034
79 Torsion 6 8 11 14 -176.07134 -0.00050
80 Torsion 7 6 5 17 72.52266 -0.00001
81 Torsion 7 6 8 9 -68.85320 -0.00006
82 Torsion 7 6 8 11 99.61555 -0.00015
83 Torsion 8 6 5 17 -162.04760 -0.00011
84 Torsion 8 6 7 19 -49.63942 0.00040
85 Torsion 8 9 10 20 -179.81315 0.00015
86 Torsion 8 9 10 21 61.15492 -0.00007
87 Torsion 8 9 10 22 -60.77914 0.00019
88 Torsion 8 11 12 13 178.23801 -0.00020
89 Torsion 8 11 14 15 132.57554 -0.00056
90 Torsion 8 11 14 16 -48.35154 0.00021
91 Torsion 9 8 6 18 41.93303 0.00051
92 Torsion 9 8 11 12 176.97379 -0.00044
93 Torsion 9 8 11 14 -7.76987 -0.00060
94 Torsion 10 9 8 11 114.29513 0.00051
95 Torsion 11 8 6 18 -149.59823 0.00042
96 Torsion 12 4 5 17 176.16176 0.00011
97 Torsion 12 11 14 15 -51.78085 -0.00070
98 Torsion 12 11 14 16 127.29207 0.00007
99 Torsion 13 12 11 14 2.82775 -0.00008
100 Torsion 17 5 6 18 -37.68622 -0.00008
101 Torsion 18 6 7 19 -167.92219 0.00012
Restricting large step in mode 1 eval= 7.7D-04 step= 8.1D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.13160E-07
Largest S eigenvalue : 6.65075E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.13D-07 1.33D-06 2.22D-06 5.43D-06 6.65D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1388.2
Time prior to 1st pass: 1388.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8954042332 -1.86D+03 5.30D-04 1.74D-02 1398.0
d= 0,ls=0.0,diis 2 -831.8981270630 -2.72D-03 7.92D-05 3.60D-04 1407.7
d= 0,ls=0.0,diis 3 -831.8980851758 4.19D-05 4.44D-05 8.53D-04 1417.5
d= 0,ls=0.0,diis 4 -831.8981765219 -9.13D-05 1.39D-05 4.11D-05 1427.2
d= 0,ls=0.0,diis 5 -831.8981793181 -2.80D-06 6.34D-06 2.18D-05 1437.0
d= 0,ls=0.0,diis 6 -831.8981811727 -1.85D-06 2.68D-06 2.37D-06 1446.7
d= 0,ls=0.0,diis 7 -831.8981813702 -1.97D-07 1.06D-06 3.50D-07 1456.5
Total DFT energy = -831.898181370198
One electron energy = -3193.746770866643
Coulomb energy = 1440.384880553335
Exchange-Corr. energy = -106.107372800339
Nuclear repulsion energy = 1027.571081743448
Numeric. integr. density = 112.000037656326
Total iterative time = 68.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004092D+01
MO Center= 4.1D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565187 5 C s 118 0.452654 5 C s
Vector 16 Occ=2.000000D+00 E=-1.112412D+00
MO Center= -5.6D-01, 9.6D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389600 14 N s 393 0.269270 15 O s
422 0.268179 16 O s 368 0.165732 14 N s
426 0.155364 16 O s 397 0.154062 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102945D+00
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390338 2 N s 64 0.268581 3 O s
6 0.266997 1 O s 10 0.156636 1 O s
68 0.156820 3 O s 39 0.150251 2 N s
Vector 18 Occ=2.000000D+00 E=-9.405196D-01
MO Center= -9.4D-01, -1.2D-01, -1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325433 9 O s 393 -0.279320 15 O s
422 0.262997 16 O s 242 0.209719 9 O s
397 -0.189338 15 O s 426 0.170320 16 O s
Vector 19 Occ=2.000000D+00 E=-9.339741D-01
MO Center= -1.1D+00, -5.3D-01, -1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.377723 9 O s 422 -0.248661 16 O s
242 0.244426 9 O s 393 0.226367 15 O s
426 -0.180749 16 O s 397 0.158032 15 O s
Vector 20 Occ=2.000000D+00 E=-9.272655D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358131 1 O s 64 -0.356722 3 O s
10 0.264905 1 O s 68 -0.263907 3 O s
37 -0.161483 2 N py
Vector 21 Occ=2.000000D+00 E=-8.700516D-01
MO Center= -1.8D+00, -1.1D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503232 7 O s 184 0.348509 7 O s
176 -0.170765 7 O s 151 0.166677 6 C s
Vector 22 Occ=2.000000D+00 E=-7.486968D-01
MO Center= 1.3D-01, 2.3D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.256859 11 C s 93 0.238326 4 C s
325 0.212198 12 C s
Vector 23 Occ=2.000000D+00 E=-6.935208D-01
MO Center= 3.8D-01, 4.2D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.252592 4 C s 296 -0.237366 11 C s
372 0.161013 14 N s
Vector 24 Occ=2.000000D+00 E=-6.416530D-01
MO Center= -3.7D-01, -6.3D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.269622 6 C s 209 0.203894 8 C s
122 0.168153 5 C s
Vector 25 Occ=2.000000D+00 E=-6.006866D-01
MO Center= -5.3D-01, -1.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354646 10 C s
Vector 26 Occ=2.000000D+00 E=-5.754002D-01
MO Center= 1.3D-01, 4.2D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287176 12 C s 364 -0.223499 14 N s
Vector 27 Occ=2.000000D+00 E=-5.364656D-01
MO Center= 4.6D-02, -7.1D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.221518 5 C s 209 -0.205619 8 C s
35 -0.194846 2 N s 267 -0.190887 10 C s
238 0.163391 9 O s
Vector 28 Occ=2.000000D+00 E=-5.012469D-01
MO Center= -4.0D-01, -4.4D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.245584 6 C s 325 0.169498 12 C s
Vector 29 Occ=2.000000D+00 E=-4.601994D-01
MO Center= 5.9D-02, 5.5D-01, -9.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.212543 16 O s 364 0.199373 14 N s
422 -0.199492 16 O s 397 -0.176960 15 O s
393 -0.172309 15 O s
Vector 30 Occ=2.000000D+00 E=-4.452052D-01
MO Center= 9.5D-01, 8.1D-01, 7.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.195461 1 O s 68 0.181474 3 O s
6 0.179254 1 O s 64 0.165377 3 O s
35 -0.164005 2 N s
Vector 31 Occ=2.000000D+00 E=-4.198527D-01
MO Center= -4.4D-01, 4.1D-01, -1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.253801 14 N px 361 0.167698 14 N px
369 0.157854 14 N px
Vector 32 Occ=2.000000D+00 E=-4.091103D-01
MO Center= 1.9D+00, 1.1D+00, 2.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.247412 2 N px 38 -0.174694 2 N pz
32 0.162245 2 N px 40 0.157707 2 N px
Vector 33 Occ=2.000000D+00 E=-4.040874D-01
MO Center= -5.6D-01, 4.5D-01, -2.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.213604 16 O s 397 0.209006 15 O s
395 0.178474 15 O py 422 -0.173072 16 O s
393 0.170131 15 O s 425 0.170003 16 O pz
366 -0.152363 14 N py
Vector 34 Occ=2.000000D+00 E=-4.022845D-01
MO Center= -1.8D-01, -1.9D-01, -6.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.126732 15 O s 68 0.125547 3 O s
366 0.123856 14 N py 240 -0.121040 9 O py
241 -0.121068 9 O pz 64 0.114910 3 O s
Vector 35 Occ=2.000000D+00 E=-3.933202D-01
MO Center= 1.7D+00, 1.1D+00, 1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.235995 1 O s 68 -0.215641 3 O s
6 0.189608 1 O s 9 0.177552 1 O pz
37 0.173380 2 N py 64 -0.172453 3 O s
66 -0.171553 3 O py 38 -0.159069 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.839368D-01
MO Center= -9.1D-02, -3.5D-01, 2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.171281 4 C s
Vector 37 Occ=2.000000D+00 E=-3.666150D-01
MO Center= -8.5D-01, -5.2D-01, 4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.191551 7 O py
Vector 38 Occ=2.000000D+00 E=-3.537669D-01
MO Center= -9.1D-01, -1.7D+00, -1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.171550 10 C py 239 0.162178 9 O px
Vector 39 Occ=2.000000D+00 E=-3.494756D-01
MO Center= -7.9D-01, -1.3D+00, -7.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.178911 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.213695D-01
MO Center= -3.8D-01, -1.1D+00, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 -0.126270 22 H s 270 0.124750 10 C pz
328 0.121873 12 C pz 298 -0.119310 11 C py
Vector 41 Occ=2.000000D+00 E=-3.047654D-01
MO Center= -9.2D-01, -1.6D+00, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.185730 6 C py 181 0.177219 7 O px
Vector 42 Occ=2.000000D+00 E=-2.998483D-01
MO Center= -9.8D-02, -1.5D-01, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.156500 12 C py
Vector 43 Occ=2.000000D+00 E=-2.654907D-01
MO Center= 9.8D-02, -4.7D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.172033 5 C pz 447 0.172008 17 H s
Vector 44 Occ=2.000000D+00 E=-2.461746D-01
MO Center= -1.2D+00, -1.7D+00, -9.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.211946 9 O px 243 0.182519 9 O px
477 0.150714 20 H s
Vector 45 Occ=2.000000D+00 E=-2.334246D-01
MO Center= -1.2D+00, -1.1D+00, 6.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.196157 7 O py 184 -0.177291 7 O s
186 0.153750 7 O py
Vector 46 Occ=2.000000D+00 E=-2.219244D-01
MO Center= -3.1D-01, 1.5D-01, 3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.147066 11 C px 326 0.134558 12 C px
Vector 47 Occ=2.000000D+00 E=-2.042830D-01
MO Center= -5.2D-01, 7.3D-01, -2.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.240894 15 O px 398 0.215560 15 O px
423 -0.203380 16 O px 427 -0.184062 16 O px
390 0.166206 15 O px 424 -0.165213 16 O py
307 0.162955 11 C pz 428 -0.157503 16 O py
Vector 48 Occ=2.000000D+00 E=-1.988679D-01
MO Center= -1.4D-01, 7.3D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.218506 16 O px 427 0.201596 16 O px
372 -0.188205 14 N s 307 -0.187145 11 C pz
425 0.164471 16 O pz 394 -0.158504 15 O px
398 -0.150441 15 O px 419 0.150364 16 O px
Vector 49 Occ=2.000000D+00 E=-1.950338D-01
MO Center= 2.2D+00, 1.3D+00, 2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.249861 3 O px 69 0.227934 3 O px
7 -0.215291 1 O px 11 -0.196905 1 O px
9 0.171633 1 O pz 61 0.171874 3 O px
13 0.153788 1 O pz 220 -0.153765 8 C pz
Vector 50 Occ=2.000000D+00 E=-1.923449D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.206185 3 O pz 71 0.196791 3 O pz
7 0.172981 1 O px 43 0.164601 2 N s
11 0.155950 1 O px
Vector 51 Occ=2.000000D+00 E=-1.837629D-01
MO Center= -3.4D-01, 8.7D-01, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.283658 15 O pz 400 0.268090 15 O pz
424 0.235034 16 O py 428 0.206773 16 O py
392 0.196191 15 O pz 420 0.164234 16 O py
Vector 52 Occ=2.000000D+00 E=-1.723781D-01
MO Center= 1.8D+00, 1.0D+00, 2.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.269112 1 O py 67 -0.250426 3 O pz
12 0.245115 1 O py 71 -0.229566 3 O pz
131 -0.190084 5 C px 132 -0.189969 5 C py
4 0.187968 1 O py 217 -0.175958 8 C s
7 0.174331 1 O px 63 -0.174147 3 O pz
Vector 53 Occ=2.000000D+00 E=-1.678586D-01
MO Center= -1.4D+00, -1.3D+00, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.205643 9 O pz 245 0.197420 9 O pz
183 0.177314 7 O pz 187 0.169041 7 O pz
240 -0.156326 9 O py 244 -0.150938 9 O py
Vector 54 Occ=2.000000D+00 E=-1.515176D-01
MO Center= -1.0D+00, -9.6D-01, 4.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.218689 7 O pz 187 0.213150 7 O pz
241 -0.175549 9 O pz 245 -0.174388 9 O pz
179 0.152523 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.296464D-01
MO Center= -2.2D-01, -1.2D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.173035 11 C px
Vector 56 Occ=2.000000D+00 E=-4.624451D-02
MO Center= -1.7D-01, -3.7D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.177151 12 C px 210 0.175389 8 C px
330 -0.173104 12 C px 214 0.164454 8 C px
372 -0.161104 14 N s 127 0.153873 5 C px
Vector 57 Occ=0.000000D+00 E= 3.351235D-02
MO Center= 1.5D+00, 7.6D-01, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.264020 2 N px 161 -0.252119 6 C py
36 0.226982 2 N px 307 0.193751 11 C pz
42 -0.186992 2 N pz 131 -0.187895 5 C px
69 -0.177867 3 O px 305 0.178738 11 C px
220 -0.170884 8 C pz 11 -0.169465 1 O px
Vector 58 Occ=0.000000D+00 E= 3.693322D-02
MO Center= -3.8D-01, 8.9D-01, -2.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.386083 14 N px 365 0.325583 14 N px
220 -0.317758 8 C pz 352 -0.282287 13 H s
130 0.251500 5 C s 427 -0.252036 16 O px
398 -0.247920 15 O px 217 -0.232786 8 C s
373 0.228838 14 N px 160 -0.223655 6 C px
Vector 59 Occ=0.000000D+00 E= 8.220493D-02
MO Center= -9.7D-01, -4.2D+00, -2.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.220159 10 C s 479 -2.000052 20 H s
489 -1.933302 21 H s 219 1.540261 8 C py
499 -1.218201 22 H s 161 -1.114998 6 C py
220 1.095417 8 C pz 271 0.822229 10 C s
449 -0.810719 17 H s 246 -0.765033 9 O s
Vector 60 Occ=0.000000D+00 E= 1.036810D-01
MO Center= -3.8D-01, -2.4D+00, 8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.352830 17 H s 459 2.881525 18 H s
479 -2.718202 20 H s 161 2.430145 6 C py
133 -2.396291 5 C pz 102 1.646727 4 C px
130 -1.541024 5 C s 275 1.527416 10 C s
43 -1.381097 2 N s 131 -1.188640 5 C px
Vector 61 Occ=0.000000D+00 E= 1.096103D-01
MO Center= -1.8D+00, -5.3D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.876824 6 C py 352 -2.467525 13 H s
479 -2.306595 20 H s 459 2.113697 18 H s
489 2.118392 21 H s 469 -1.836454 19 H s
335 1.570756 12 C py 275 -1.370078 10 C s
219 -1.265133 8 C py 336 -1.260641 12 C pz
Vector 62 Occ=0.000000D+00 E= 1.182178D-01
MO Center= 2.2D-01, -9.1D-01, -1.6D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -4.532134 13 H s 219 4.497079 8 C py
335 4.122875 12 C py 217 -3.843412 8 C s
275 3.789147 10 C s 499 -3.335826 22 H s
103 -2.767650 4 C py 131 -2.646630 5 C px
162 -2.590043 6 C pz 479 2.538141 20 H s
Vector 63 Occ=0.000000D+00 E= 1.266596D-01
MO Center= -7.6D-01, -1.4D+00, 6.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.321153 17 H s 479 3.500780 20 H s
217 -3.384497 8 C s 133 -3.309567 5 C pz
275 3.314392 10 C s 131 -3.139854 5 C px
489 -2.764464 21 H s 219 2.401363 8 C py
469 -1.835083 19 H s 352 1.755436 13 H s
Vector 64 Occ=0.000000D+00 E= 1.297402D-01
MO Center= 7.3D-01, -8.3D-01, -5.3D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -5.550244 17 H s 352 5.069473 13 H s
133 4.271084 5 C pz 335 -3.683661 12 C py
499 -2.966365 22 H s 131 2.821518 5 C px
459 2.738583 18 H s 161 2.504103 6 C py
219 -2.035426 8 C py 489 1.934201 21 H s
Vector 65 Occ=0.000000D+00 E= 1.368850D-01
MO Center= -2.9D-01, -4.8D-01, -3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.630332 18 H s 161 2.515343 6 C py
372 -1.945611 14 N s 307 -1.874253 11 C pz
275 1.676240 10 C s 219 -1.589773 8 C py
104 -1.556834 4 C pz 479 -1.296878 20 H s
133 1.034975 5 C pz 306 1.014817 11 C py
Vector 66 Occ=0.000000D+00 E= 1.393597D-01
MO Center= -1.5D-03, -1.7D+00, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.162363 18 H s 161 3.799029 6 C py
307 -3.633267 11 C pz 489 -3.505458 21 H s
275 3.144786 10 C s 220 3.016942 8 C pz
449 -2.975854 17 H s 104 -2.611683 4 C pz
133 2.307294 5 C pz 131 2.255218 5 C px
Vector 67 Occ=0.000000D+00 E= 1.542016D-01
MO Center= 3.5D-01, -1.3D+00, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.126489 2 N s 104 -5.451033 4 C pz
459 4.107599 18 H s 219 -3.740555 8 C py
130 -3.525682 5 C s 101 -3.326876 4 C s
489 -3.207915 21 H s 133 3.091385 5 C pz
131 2.955386 5 C px 102 -2.883662 4 C px
Vector 68 Occ=0.000000D+00 E= 1.657293D-01
MO Center= -3.2D-01, -4.6D-01, 6.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.554729 18 H s 489 -4.253576 21 H s
449 -3.912099 17 H s 307 3.753864 11 C pz
43 -3.214242 2 N s 102 3.050835 4 C px
104 3.034326 4 C pz 372 2.998452 14 N s
161 2.858417 6 C py 499 2.347189 22 H s
Vector 69 Occ=0.000000D+00 E= 1.743224D-01
MO Center= -2.4D-01, -2.1D+00, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 7.095878 18 H s 489 -4.906498 21 H s
449 -3.788567 17 H s 161 3.650415 6 C py
479 3.345388 20 H s 159 -2.850747 6 C s
276 2.734946 10 C px 132 -2.480624 5 C py
220 -2.465816 8 C pz 217 -2.314419 8 C s
Vector 70 Occ=0.000000D+00 E= 1.818970D-01
MO Center= -3.5D-01, -9.4D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.831599 6 C py 372 -2.569526 14 N s
278 2.174994 10 C pz 449 2.068113 17 H s
160 -1.853530 6 C px 430 1.808024 16 O s
489 -1.816792 21 H s 133 -1.588239 5 C pz
72 1.453815 3 O s 499 1.417361 22 H s
Vector 71 Occ=0.000000D+00 E= 1.873619D-01
MO Center= 2.3D-01, -2.0D-01, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.013112 6 C py 307 -7.444924 11 C pz
459 7.106344 18 H s 219 -5.978333 8 C py
217 5.575579 8 C s 372 -5.257637 14 N s
103 4.960744 4 C py 43 -3.798988 2 N s
159 3.726955 6 C s 306 3.609512 11 C py
Vector 72 Occ=0.000000D+00 E= 1.912545D-01
MO Center= -7.8D-02, 1.9D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.486496 10 C s 220 4.169198 8 C pz
131 3.491833 5 C px 161 -3.026141 6 C py
217 2.971379 8 C s 336 -2.931714 12 C pz
102 -2.701720 4 C px 132 2.350497 5 C py
459 -2.238953 18 H s 306 -2.176457 11 C py
Vector 73 Occ=0.000000D+00 E= 1.977551D-01
MO Center= -4.9D-01, 1.7D-01, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.997779 2 N s 275 -5.178135 10 C s
372 4.544025 14 N s 220 -3.571986 8 C pz
307 3.324286 11 C pz 489 2.808368 21 H s
14 -2.669754 1 O s 72 -2.530894 3 O s
304 -2.312194 11 C s 218 -1.857585 8 C px
Vector 74 Occ=0.000000D+00 E= 2.006726D-01
MO Center= 1.1D-02, -2.6D+00, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.436407 10 C s 219 7.557478 8 C py
161 -6.316991 6 C py 459 -5.310162 18 H s
217 -4.802251 8 C s 103 -4.522654 4 C py
43 3.782152 2 N s 130 3.749787 5 C s
489 -3.501438 21 H s 162 -3.240713 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.022664D-01
MO Center= -1.3D+00, -1.0D+00, -6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.311914 8 C pz 275 4.964873 10 C s
219 4.910826 8 C py 277 4.812575 10 C py
489 4.500787 21 H s 459 -4.031317 18 H s
43 -3.155552 2 N s 305 3.009529 11 C px
499 -2.870053 22 H s 372 2.740392 14 N s
Vector 76 Occ=0.000000D+00 E= 2.126666D-01
MO Center= -4.9D-01, -1.1D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 -5.086559 20 H s 401 5.011573 15 O s
219 -4.333369 8 C py 278 -4.001143 10 C pz
374 -3.974714 14 N py 372 -3.451008 14 N s
305 -3.391149 11 C px 275 3.106256 10 C s
489 3.099428 21 H s 217 3.080511 8 C s
Vector 77 Occ=0.000000D+00 E= 2.134100D-01
MO Center= -5.3D-01, -9.1D-01, 6.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.869418 18 H s 162 5.700258 6 C pz
217 5.145313 8 C s 43 4.308080 2 N s
275 -3.758470 10 C s 159 3.574605 6 C s
489 3.514118 21 H s 102 -3.433161 4 C px
161 -3.367260 6 C py 306 -3.120199 11 C py
Vector 78 Occ=0.000000D+00 E= 2.201375D-01
MO Center= -2.7D-01, -1.2D+00, -3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.786317 10 C s 499 -4.309183 22 H s
133 -3.712172 5 C pz 401 -3.557538 15 O s
449 3.113064 17 H s 374 2.750728 14 N py
430 2.739809 16 O s 276 2.655148 10 C px
131 -2.583940 5 C px 162 2.499092 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.273427D-01
MO Center= -1.1D-01, -3.9D-01, 7.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.120020 14 N s 307 8.347814 11 C pz
275 -6.260834 10 C s 104 5.263573 4 C pz
160 -5.034574 6 C px 220 -4.872999 8 C pz
401 -4.531960 15 O s 489 4.534966 21 H s
43 -4.166664 2 N s 219 -4.007154 8 C py
Vector 80 Occ=0.000000D+00 E= 2.293846D-01
MO Center= 1.5D-01, -4.0D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.637353 10 C s 219 9.332593 8 C py
217 -9.282564 8 C s 335 8.458368 12 C py
352 -7.555144 13 H s 131 -7.350036 5 C px
133 -7.020947 5 C pz 459 6.729429 18 H s
159 -5.897245 6 C s 161 5.130489 6 C py
Vector 81 Occ=0.000000D+00 E= 2.310347D-01
MO Center= 2.9D-01, -7.6D-01, 9.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.160224 14 N s 14 4.836302 1 O s
219 -4.796226 8 C py 43 -4.572770 2 N s
449 -4.226016 17 H s 335 -3.883739 12 C py
479 -3.689594 20 H s 161 3.389000 6 C py
220 -3.379967 8 C pz 103 3.255931 4 C py
Vector 82 Occ=0.000000D+00 E= 2.368935D-01
MO Center= -3.5D-01, 4.0D-01, -4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.098354 4 C pz 305 7.035903 11 C px
218 -6.032924 8 C px 352 5.491009 13 H s
335 -5.290230 12 C py 217 -5.026167 8 C s
307 5.022304 11 C pz 132 -4.733962 5 C py
43 -4.365433 2 N s 162 -4.013985 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.380712D-01
MO Center= -4.8D-02, -2.4D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.247521 2 N s 220 5.594209 8 C pz
218 5.419608 8 C px 131 5.272304 5 C px
161 5.005982 6 C py 102 -4.256150 4 C px
104 -3.976883 4 C pz 14 -3.798067 1 O s
72 -3.706526 3 O s 133 3.619047 5 C pz
Vector 84 Occ=0.000000D+00 E= 2.430586D-01
MO Center= -5.8D-01, -1.5D+00, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.262733 8 C s 219 -11.747913 8 C py
160 10.123011 6 C px 103 8.669730 4 C py
131 8.663381 5 C px 130 -8.189176 5 C s
162 7.928155 6 C pz 275 -7.548670 10 C s
336 -6.010246 12 C pz 459 5.993341 18 H s
Vector 85 Occ=0.000000D+00 E= 2.469861D-01
MO Center= -6.6D-01, -8.1D-02, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.589803 6 C pz 130 -6.283786 5 C s
132 5.537448 5 C py 160 5.084138 6 C px
335 -5.102493 12 C py 352 4.872902 13 H s
219 -4.233619 8 C py 101 -4.156214 4 C s
220 4.127162 8 C pz 333 -3.475877 12 C s
Vector 86 Occ=0.000000D+00 E= 2.558683D-01
MO Center= 1.7D-01, -1.7D+00, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.303409 5 C pz 449 -8.789308 17 H s
275 8.603026 10 C s 43 6.671244 2 N s
459 6.066534 18 H s 104 -5.756661 4 C pz
14 -4.366043 1 O s 131 4.332565 5 C px
430 3.820269 16 O s 161 3.742651 6 C py
Vector 87 Occ=0.000000D+00 E= 2.608586D-01
MO Center= 1.4D-01, -2.0D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.267390 6 C pz 217 10.583358 8 C s
220 8.329006 8 C pz 130 -8.210962 5 C s
132 7.684982 5 C py 131 7.507279 5 C px
160 6.661042 6 C px 159 6.510370 6 C s
459 -6.247137 18 H s 101 -6.155274 4 C s
Vector 88 Occ=0.000000D+00 E= 2.681415D-01
MO Center= -3.2D-01, 7.3D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.541078 5 C px 102 -10.268908 4 C px
162 9.778446 6 C pz 305 -9.811626 11 C px
372 -9.040831 14 N s 217 6.978671 8 C s
459 -5.950940 18 H s 132 5.641064 5 C py
159 5.313619 6 C s 334 5.334789 12 C px
Vector 89 Occ=0.000000D+00 E= 2.714559D-01
MO Center= -1.4D-01, -5.3D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.662948 11 C pz 372 10.438641 14 N s
220 -7.481914 8 C pz 336 -7.472083 12 C pz
430 -7.453063 16 O s 489 -6.125044 21 H s
162 4.674309 6 C pz 375 -4.585372 14 N pz
132 4.285415 5 C py 305 -3.973092 11 C px
Vector 90 Occ=0.000000D+00 E= 2.739469D-01
MO Center= 1.6D-01, -3.4D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 9.282603 18 H s 307 -7.668799 11 C pz
104 -7.338269 4 C pz 133 6.968008 5 C pz
43 5.492857 2 N s 336 4.934037 12 C pz
161 4.880880 6 C py 489 -4.505917 21 H s
162 -4.011331 6 C pz 449 -3.803406 17 H s
Vector 91 Occ=0.000000D+00 E= 2.794974D-01
MO Center= 9.9D-02, -9.4D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.929396 8 C pz 131 12.490137 5 C px
217 11.734254 8 C s 104 -11.066700 4 C pz
132 10.873260 5 C py 162 10.849135 6 C pz
307 -10.720377 11 C pz 43 10.490236 2 N s
160 9.054432 6 C px 101 -8.570845 4 C s
Vector 92 Occ=0.000000D+00 E= 2.850091D-01
MO Center= 3.4D-01, 8.3D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.618239 14 N s 401 -7.695916 15 O s
14 -7.090685 1 O s 45 -6.813502 2 N py
374 5.609430 14 N py 307 5.574875 11 C pz
72 5.035418 3 O s 132 -5.014512 5 C py
306 -5.016079 11 C py 219 4.859385 8 C py
Vector 93 Occ=0.000000D+00 E= 2.891898D-01
MO Center= 6.9D-01, 1.6D-01, 8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.432245 2 N s 219 8.351158 8 C py
161 -7.736684 6 C py 103 -7.576825 4 C py
72 -6.220000 3 O s 335 5.968136 12 C py
459 -5.750676 18 H s 102 -4.845773 4 C px
306 -4.285716 11 C py 307 4.218211 11 C pz
Vector 94 Occ=0.000000D+00 E= 2.895583D-01
MO Center= 6.0D-03, -4.2D-01, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.761233 5 C py 217 18.870235 8 C s
131 18.284690 5 C px 162 17.160520 6 C pz
160 15.748895 6 C px 220 15.780518 8 C pz
130 -15.228962 5 C s 101 -12.834574 4 C s
306 -11.433984 11 C py 104 -9.710150 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.995342D-01
MO Center= -4.5D-02, -9.2D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.772769 11 C pz 372 9.699483 14 N s
14 7.905392 1 O s 43 -7.818312 2 N s
104 7.555784 4 C pz 336 -7.111702 12 C pz
161 -6.888058 6 C py 45 6.146364 2 N py
46 -5.885197 2 N pz 430 -4.679804 16 O s
Vector 96 Occ=0.000000D+00 E= 3.001176D-01
MO Center= -3.0D-01, -4.7D-02, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -13.150867 8 C pz 43 12.063350 2 N s
307 8.821342 11 C pz 103 -8.216622 4 C py
372 7.490321 14 N s 217 -6.799740 8 C s
102 -6.069641 4 C px 161 -5.828559 6 C py
159 -5.459484 6 C s 72 -4.513243 3 O s
Vector 97 Occ=0.000000D+00 E= 3.038005D-01
MO Center= 6.2D-02, -5.7D-02, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 18.177608 8 C py 43 -15.379371 2 N s
104 14.616268 4 C pz 131 -13.248504 5 C px
217 -12.020457 8 C s 162 -11.038291 6 C pz
102 10.519426 4 C px 130 7.850614 5 C s
101 7.723885 4 C s 307 7.636453 11 C pz
Vector 98 Occ=0.000000D+00 E= 3.145839D-01
MO Center= -1.2D-01, -6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.008260 14 N s 307 10.436996 11 C pz
131 8.011452 5 C px 162 7.057801 6 C pz
130 -6.599165 5 C s 275 5.712600 10 C s
336 -5.462216 12 C pz 306 -5.209272 11 C py
101 -4.505643 4 C s 43 4.113118 2 N s
Vector 99 Occ=0.000000D+00 E= 3.224587D-01
MO Center= 3.6D-01, 1.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.408398 2 N s 162 7.134931 6 C pz
132 6.494912 5 C py 160 5.770133 6 C px
217 5.678092 8 C s 130 -5.493872 5 C s
459 -5.488148 18 H s 336 -5.364126 12 C pz
161 -4.383242 6 C py 101 -3.820788 4 C s
Vector 100 Occ=0.000000D+00 E= 3.333898D-01
MO Center= 5.3D-01, 5.3D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.320631 2 N s 220 -7.702419 8 C pz
275 -6.896690 10 C s 104 -6.032876 4 C pz
372 -4.583225 14 N s 102 -4.520578 4 C px
103 -4.143989 4 C py 14 -3.653999 1 O s
271 -3.411849 10 C s 219 -2.954988 8 C py
Vector 101 Occ=0.000000D+00 E= 3.350216D-01
MO Center= -6.1D-01, -5.6D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.606291 11 C pz 372 14.218031 14 N s
220 -12.407464 8 C pz 275 -7.636505 10 C s
430 -5.427308 16 O s 159 -5.304095 6 C s
336 -5.141968 12 C pz 104 4.332770 4 C pz
374 -3.848946 14 N py 459 3.791882 18 H s
Vector 102 Occ=0.000000D+00 E= 3.415385D-01
MO Center= 5.1D-01, -4.7D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.750566 8 C s 219 -21.519055 8 C py
162 16.615111 6 C pz 131 15.343513 5 C px
103 14.109572 4 C py 43 -13.650744 2 N s
160 13.326845 6 C px 132 12.491144 5 C py
130 -11.552462 5 C s 161 9.566662 6 C py
Vector 103 Occ=0.000000D+00 E= 3.461244D-01
MO Center= -5.1D-01, -1.5D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.525298 14 N s 220 6.729255 8 C pz
130 -4.083506 5 C s 161 3.721911 6 C py
401 -3.340906 15 O s 102 3.287062 4 C px
104 -3.241193 4 C pz 101 -2.967054 4 C s
213 -2.671746 8 C s 160 2.651443 6 C px
Vector 104 Occ=0.000000D+00 E= 3.503813D-01
MO Center= -4.2D-01, -3.1D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.080613 11 C pz 372 7.739739 14 N s
336 -6.522384 12 C pz 104 6.127531 4 C pz
275 -5.495543 10 C s 103 5.366258 4 C py
306 -5.202649 11 C py 162 4.797905 6 C pz
220 -4.676109 8 C pz 161 3.827611 6 C py
Vector 105 Occ=0.000000D+00 E= 3.585355D-01
MO Center= -3.6D-01, -1.3D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.042782 8 C pz 275 11.870265 10 C s
307 -8.297856 11 C pz 130 -7.120808 5 C s
101 -7.082162 4 C s 132 6.479277 5 C py
43 6.085062 2 N s 162 5.678528 6 C pz
131 5.485497 5 C px 160 5.236024 6 C px
Vector 106 Occ=0.000000D+00 E= 3.681414D-01
MO Center= -6.7D-02, 2.0D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.613796 14 N s 104 -6.463572 4 C pz
132 4.658417 5 C py 133 4.651197 5 C pz
336 4.549483 12 C pz 131 4.164903 5 C px
375 4.045627 14 N pz 130 -3.914969 5 C s
160 3.667905 6 C px 306 -3.664922 11 C py
Vector 107 Occ=0.000000D+00 E= 3.714689D-01
MO Center= 2.4D-01, -6.5D-01, -2.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.529814 8 C s 220 14.925140 8 C pz
132 14.012844 5 C py 131 13.931667 5 C px
372 -11.465832 14 N s 101 -10.836609 4 C s
162 10.794924 6 C pz 307 -10.513611 11 C pz
159 10.228103 6 C s 130 -10.144590 5 C s
Vector 108 Occ=0.000000D+00 E= 3.767882D-01
MO Center= 1.6D-01, -1.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.611584 5 C pz 307 8.433312 11 C pz
336 -8.114649 12 C pz 131 7.987721 5 C px
372 7.110226 14 N s 217 7.004064 8 C s
449 -5.797393 17 H s 130 -4.883159 5 C s
220 4.834523 8 C pz 101 -4.668771 4 C s
Vector 109 Occ=0.000000D+00 E= 3.840089D-01
MO Center= 4.9D-01, -3.5D-01, 4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.080543 5 C px 220 14.611833 8 C pz
217 13.575140 8 C s 132 11.711185 5 C py
162 10.844288 6 C pz 160 8.863483 6 C px
101 -8.353972 4 C s 130 -8.231223 5 C s
104 -7.676436 4 C pz 133 7.494071 5 C pz
Vector 110 Occ=0.000000D+00 E= 3.861147D-01
MO Center= 3.0D-01, 2.3D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.170717 6 C py 219 -5.972876 8 C py
275 -5.987451 10 C s 335 -4.254766 12 C py
459 4.075632 18 H s 401 3.898618 15 O s
372 -3.835151 14 N s 374 -3.648005 14 N py
306 3.536826 11 C py 43 3.292259 2 N s
Vector 111 Occ=0.000000D+00 E= 3.948139D-01
MO Center= 2.1D-01, 3.2D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.954123 8 C pz 161 -6.110326 6 C py
132 5.449045 5 C py 219 5.454017 8 C py
155 4.984967 6 C s 459 -4.869532 18 H s
275 4.489593 10 C s 306 -4.402937 11 C py
305 3.568139 11 C px 162 3.226820 6 C pz
Vector 112 Occ=0.000000D+00 E= 3.954085D-01
MO Center= -5.5D-01, -1.5D+00, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 23.288297 10 C s 219 14.772200 8 C py
305 8.981661 11 C px 220 8.272464 8 C pz
161 -7.281301 6 C py 217 -5.641660 8 C s
218 -5.045533 8 C px 372 -4.808942 14 N s
278 4.481314 10 C pz 104 4.241712 4 C pz
Vector 113 Occ=0.000000D+00 E= 4.010855D-01
MO Center= 1.4D-01, 1.4D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.369002 8 C pz 130 -10.304094 5 C s
275 9.643402 10 C s 104 -9.187846 4 C pz
101 -8.946950 4 C s 131 8.304711 5 C px
161 7.899061 6 C py 162 6.890117 6 C pz
307 -6.301065 11 C pz 217 5.667148 8 C s
Vector 114 Occ=0.000000D+00 E= 4.035331D-01
MO Center= 2.9D-01, 9.4D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.548188 8 C py 220 -14.574681 8 C pz
130 12.973270 5 C s 217 -12.738799 8 C s
335 12.205303 12 C py 162 -11.631984 6 C pz
131 -10.628921 5 C px 103 -10.313671 4 C py
334 10.121155 12 C px 160 -9.959095 6 C px
Vector 115 Occ=0.000000D+00 E= 4.093439D-01
MO Center= -7.9D-01, -6.1D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.588742 8 C s 220 14.413795 8 C pz
162 12.590961 6 C pz 160 12.498053 6 C px
307 -11.347659 11 C pz 132 10.895984 5 C py
130 -10.762977 5 C s 104 -10.168281 4 C pz
101 -9.406465 4 C s 131 9.409967 5 C px
Vector 116 Occ=0.000000D+00 E= 4.165443D-01
MO Center= -4.3D-01, -5.4D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 14.744500 6 C py 307 -14.216246 11 C pz
459 10.884486 18 H s 372 -9.209647 14 N s
275 8.826754 10 C s 132 -6.941130 5 C py
306 6.870723 11 C py 336 6.468897 12 C pz
217 -5.834456 8 C s 162 -5.199695 6 C pz
Vector 117 Occ=0.000000D+00 E= 4.230621D-01
MO Center= 4.3D-01, 6.5D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.453352 11 C pz 104 6.706596 4 C pz
220 -6.443093 8 C pz 336 -5.851032 12 C pz
162 -4.045597 6 C pz 44 3.943650 2 N px
305 3.813269 11 C px 132 -3.707001 5 C py
130 3.306389 5 C s 275 -3.286016 10 C s
Vector 118 Occ=0.000000D+00 E= 4.259484D-01
MO Center= -2.4D-01, 5.4D-02, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.471665 11 C pz 220 -9.257471 8 C pz
372 9.088863 14 N s 45 8.831958 2 N py
103 -8.158451 4 C py 72 -7.119068 3 O s
104 6.706903 4 C pz 14 6.600846 1 O s
133 -6.453402 5 C pz 46 -6.273241 2 N pz
Vector 119 Occ=0.000000D+00 E= 4.315289D-01
MO Center= -2.8D-01, -5.4D-01, 7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.602628 14 N py 220 8.387278 8 C pz
133 -7.374467 5 C pz 219 6.125683 8 C py
307 -5.898121 11 C pz 104 5.626083 4 C pz
430 -5.459420 16 O s 449 5.221516 17 H s
46 -4.989542 2 N pz 335 4.921023 12 C py
Vector 120 Occ=0.000000D+00 E= 4.396139D-01
MO Center= 6.1D-02, 2.2D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.626094 12 C pz 373 5.902988 14 N px
213 5.146897 8 C s 372 4.642477 14 N s
103 -4.393864 4 C py 217 -4.365224 8 C s
246 -3.967064 9 O s 375 3.833304 14 N pz
489 -3.846372 21 H s 220 -3.794078 8 C pz
Vector 121 Occ=0.000000D+00 E= 4.411917D-01
MO Center= -3.1D-01, -3.2D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.303035 5 C py 220 9.061442 8 C pz
160 5.960402 6 C px 102 5.612750 4 C px
45 5.333850 2 N py 162 5.255136 6 C pz
218 -5.199042 8 C px 334 -4.815284 12 C px
126 -4.720889 5 C s 300 4.452591 11 C s
Vector 122 Occ=0.000000D+00 E= 4.462859D-01
MO Center= -6.8D-01, 2.1D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.312377 14 N py 219 9.372152 8 C py
306 -7.830623 11 C py 104 7.102786 4 C pz
430 7.026665 16 O s 401 -6.100556 15 O s
46 -5.613497 2 N pz 335 5.586547 12 C py
275 4.908091 10 C s 246 4.673883 9 O s
Vector 123 Occ=0.000000D+00 E= 4.487637D-01
MO Center= -4.3D-01, -3.9D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.630484 6 C pz 131 7.997366 5 C px
217 5.739267 8 C s 219 -5.625835 8 C py
102 -5.277949 4 C px 132 5.124432 5 C py
130 -4.865308 5 C s 335 -4.628544 12 C py
103 4.536186 4 C py 459 -4.249051 18 H s
Vector 124 Occ=0.000000D+00 E= 4.518749D-01
MO Center= -1.2D+00, -3.0D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -6.907621 8 C py 218 6.628647 8 C px
275 -6.327570 10 C s 305 -6.298167 11 C px
307 -5.610688 11 C pz 306 5.345589 11 C py
375 4.557720 14 N pz 159 3.916916 6 C s
459 -3.757429 18 H s 162 3.393451 6 C pz
Vector 125 Occ=0.000000D+00 E= 4.541298D-01
MO Center= -3.4D-01, -1.3D-01, 5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -14.354996 8 C py 217 13.774362 8 C s
103 12.196420 4 C py 220 11.352422 8 C pz
131 8.879450 5 C px 159 7.781167 6 C s
45 -7.590381 2 N py 130 -7.542517 5 C s
275 -7.336321 10 C s 101 -7.287162 4 C s
Vector 126 Occ=0.000000D+00 E= 4.625999D-01
MO Center= -4.2D-01, -2.5D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.153984 8 C s 43 9.746437 2 N s
220 9.403168 8 C pz 307 -7.025723 11 C pz
159 6.625443 6 C s 103 5.594125 4 C py
131 4.858052 5 C px 336 -4.562782 12 C pz
14 -4.539555 1 O s 306 -4.497658 11 C py
Vector 127 Occ=0.000000D+00 E= 4.683133D-01
MO Center= 5.5D-01, 3.3D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.482826 11 C pz 375 -8.316803 14 N pz
336 -7.060750 12 C pz 401 6.812452 15 O s
218 5.774181 8 C px 305 -5.163522 11 C px
46 -4.878033 2 N pz 374 -4.857092 14 N py
430 -4.814156 16 O s 220 -4.641754 8 C pz
Vector 128 Occ=0.000000D+00 E= 4.736290D-01
MO Center= -2.9D-01, -4.5D-01, 7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.581411 8 C pz 131 9.847852 5 C px
162 8.799057 6 C pz 217 8.361448 8 C s
372 7.695226 14 N s 159 6.632433 6 C s
132 6.058511 5 C py 430 -5.765976 16 O s
306 -5.274507 11 C py 72 -5.103034 3 O s
Vector 129 Occ=0.000000D+00 E= 4.783295D-01
MO Center= -1.7D-01, 1.4D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.766689 2 N s 307 6.557196 11 C pz
220 -6.188013 8 C pz 213 -5.586071 8 C s
14 -5.528043 1 O s 217 -5.507870 8 C s
46 4.688492 2 N pz 372 4.477723 14 N s
97 4.385578 4 C s 334 4.335745 12 C px
Vector 130 Occ=0.000000D+00 E= 4.813817D-01
MO Center= -2.7D-01, -2.4D-01, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.188816 14 N s 430 -7.658915 16 O s
220 -6.106246 8 C pz 219 -5.862770 8 C py
307 5.219863 11 C pz 162 4.926115 6 C pz
161 4.613965 6 C py 43 4.367346 2 N s
133 -4.328283 5 C pz 155 -4.165893 6 C s
Vector 131 Occ=0.000000D+00 E= 4.828101D-01
MO Center= -2.0D-01, -2.8D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.712458 8 C pz 372 -11.653035 14 N s
217 11.591602 8 C s 307 -11.525720 11 C pz
131 10.652174 5 C px 101 -9.028175 4 C s
104 -8.926239 4 C pz 130 -8.731719 5 C s
132 8.748996 5 C py 159 8.120190 6 C s
Vector 132 Occ=0.000000D+00 E= 4.921662D-01
MO Center= -5.5D-01, -1.2D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.334282 14 N s 162 -9.377921 6 C pz
43 9.143537 2 N s 401 -8.613083 15 O s
307 7.757383 11 C pz 217 -6.614393 8 C s
159 -6.540448 6 C s 430 -6.550311 16 O s
459 6.497367 18 H s 220 -6.427094 8 C pz
Vector 133 Occ=0.000000D+00 E= 4.946469D-01
MO Center= -4.0D-02, -1.9D-01, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 20.384797 5 C px 217 19.862531 8 C s
132 18.351396 5 C py 160 17.652760 6 C px
162 17.295201 6 C pz 219 -13.328826 8 C py
220 12.698763 8 C pz 101 -12.604836 4 C s
130 -12.363977 5 C s 133 10.689860 5 C pz
Vector 134 Occ=0.000000D+00 E= 5.031416D-01
MO Center= -4.7D-01, 1.6D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 14.293700 4 C pz 131 -13.338297 5 C px
220 -10.229319 8 C pz 130 9.958862 5 C s
217 -9.876645 8 C s 133 -9.758561 5 C pz
132 -8.893416 5 C py 160 -8.483411 6 C px
101 8.130654 4 C s 102 7.745208 4 C px
center of mass
--------------
x = -0.06139231 y = -0.02735851 z = 0.04261408
moments of inertia (a.u.)
------------------
4319.623825422046 -876.912874404013 -1152.241734452497
-876.912874404013 4190.297842997515 -249.150305777207
-1152.241734452497 -249.150305777207 2947.599894461392
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.095329 5.172763 5.172763 -10.440856
1 0 1 0 -0.995567 6.300447 6.300447 -13.596460
1 0 0 1 -0.722156 -1.997943 -1.997943 3.273729
2 2 0 0 -81.582929 -403.030836 -403.030836 724.478744
2 1 1 0 -7.695777 -234.055921 -234.055921 460.416065
2 1 0 1 -8.727392 -295.521910 -295.521910 582.316429
2 0 2 0 -74.494617 -458.628635 -458.628635 842.762653
2 0 1 1 3.069984 -71.365434 -71.365434 145.800853
2 0 0 2 -91.685638 -762.467975 -762.467975 1433.250312
Line search:
step= 1.00 grad=-7.7D-04 hess= 2.6D-04 energy= -831.898181 mode=downhill
new step= 1.50 predicted energy= -831.898245
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.23054705 0.47466661 3.11818803
2 N 7.0000 1.85480393 1.05727031 2.10016465
3 O 8.0000 2.29178389 2.15736057 1.77134499
4 C 6.0000 0.84675328 0.40953228 1.25060855
5 C 6.0000 0.40722111 -0.84902455 1.60322085
6 C 6.0000 -0.77762243 -1.43174897 0.93074942
7 O 8.0000 -2.04934970 -1.19271148 1.69430991
8 C 6.0000 -0.85230913 -0.93318703 -0.46329250
9 O 8.0000 -1.65115819 -1.61224953 -1.37215561
10 C 6.0000 -1.05102050 -2.77605353 -1.92665611
11 C 6.0000 -0.33976988 0.30718013 -0.77738025
12 C 6.0000 0.45214819 1.07531784 0.08421661
13 H 1.0000 0.85650650 2.02394158 -0.20658449
14 N 7.0000 -0.53815392 0.84525226 -2.12917521
15 O 8.0000 -0.94587041 1.99788441 -2.23087971
16 O 8.0000 -0.26552241 0.13091993 -3.09165490
17 H 1.0000 0.81190701 -1.33302849 2.47639156
18 H 1.0000 -0.74768702 -2.52262657 0.95864882
19 H 1.0000 -2.22882791 -0.24985927 1.61895749
20 H 1.0000 -1.78841902 -3.21950625 -2.59409665
21 H 1.0000 -0.78781432 -3.50214881 -1.15156135
22 H 1.0000 -0.15505494 -2.51520279 -2.49484357
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.3450754274
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-11.0114219602 -14.2517683412 3.2614006727
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25717E-07
Largest S eigenvalue : 6.71254E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.26D-07 1.36D-06 2.23D-06 5.49D-06 6.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1457.0
Time prior to 1st pass: 1457.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8975476667 -1.86D+03 2.57D-04 4.32D-03 1466.8
d= 0,ls=0.0,diis 2 -831.8982212913 -6.74D-04 4.01D-05 9.20D-05 1476.5
d= 0,ls=0.0,diis 3 -831.8982097773 1.15D-05 2.32D-05 2.22D-04 1486.3
d= 0,ls=0.0,diis 4 -831.8982337943 -2.40D-05 7.42D-06 1.03D-05 1496.0
d= 0,ls=0.0,diis 5 -831.8982345086 -7.14D-07 3.24D-06 5.52D-06 1505.8
Total DFT energy = -831.898234508551
One electron energy = -3195.295820563241
Coulomb energy = 1441.170957875433
Exchange-Corr. energy = -106.118447248133
Nuclear repulsion energy = 1028.345075427390
Numeric. integr. density = 112.000039837996
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004016D+01
MO Center= 4.1D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565190 5 C s 118 0.452652 5 C s
Vector 16 Occ=2.000000D+00 E=-1.112860D+00
MO Center= -5.7D-01, 9.6D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389508 14 N s 393 0.270978 15 O s
422 0.266285 16 O s 368 0.166034 14 N s
397 0.155243 15 O s 426 0.154259 16 O s
Vector 17 Occ=2.000000D+00 E=-1.104489D+00
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390028 2 N s 64 0.270486 3 O s
6 0.264808 1 O s 68 0.158070 3 O s
10 0.155153 1 O s 39 0.150376 2 N s
Vector 18 Occ=2.000000D+00 E=-9.407649D-01
MO Center= -9.1D-01, -3.9D-03, -2.0D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.305678 9 O s 393 -0.289286 15 O s
422 0.276352 16 O s 242 0.197069 9 O s
397 -0.196538 15 O s 426 0.179898 16 O s
Vector 19 Occ=2.000000D+00 E=-9.339645D-01
MO Center= -1.1D+00, -6.7D-01, -1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.393739 9 O s 242 0.254940 9 O s
422 -0.235777 16 O s 393 0.210762 15 O s
426 -0.172551 16 O s
Vector 20 Occ=2.000000D+00 E=-9.280560D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359137 1 O s 64 -0.354948 3 O s
10 0.265493 1 O s 68 -0.263032 3 O s
37 -0.162797 2 N py
Vector 21 Occ=2.000000D+00 E=-8.714914D-01
MO Center= -1.9D+00, -1.1D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503122 7 O s 184 0.348030 7 O s
176 -0.170740 7 O s 151 0.167072 6 C s
Vector 22 Occ=2.000000D+00 E=-7.488380D-01
MO Center= 1.2D-01, 2.3D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.256626 11 C s 93 0.238429 4 C s
325 0.212186 12 C s
Vector 23 Occ=2.000000D+00 E=-6.937355D-01
MO Center= 3.7D-01, 4.1D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.252269 4 C s 296 -0.237473 11 C s
372 0.160977 14 N s
Vector 24 Occ=2.000000D+00 E=-6.414615D-01
MO Center= -3.8D-01, -6.3D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.269084 6 C s 209 0.204122 8 C s
122 0.167971 5 C s
Vector 25 Occ=2.000000D+00 E=-6.005074D-01
MO Center= -5.2D-01, -1.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354416 10 C s
Vector 26 Occ=2.000000D+00 E=-5.755161D-01
MO Center= 1.2D-01, 4.0D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287254 12 C s 364 -0.222640 14 N s
Vector 27 Occ=2.000000D+00 E=-5.360863D-01
MO Center= 4.5D-02, -7.0D-01, 1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220650 5 C s 209 -0.206169 8 C s
35 -0.194435 2 N s 267 -0.191124 10 C s
238 0.163262 9 O s
Vector 28 Occ=2.000000D+00 E=-5.015698D-01
MO Center= -4.1D-01, -4.3D-01, 2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.245997 6 C s 325 0.168606 12 C s
Vector 29 Occ=2.000000D+00 E=-4.600178D-01
MO Center= 2.7D-02, 5.5D-01, -9.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.213985 16 O s 364 0.200558 14 N s
422 -0.200886 16 O s 397 -0.179302 15 O s
393 -0.174539 15 O s
Vector 30 Occ=2.000000D+00 E=-4.452558D-01
MO Center= 9.8D-01, 8.1D-01, 7.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.197532 1 O s 68 0.184966 3 O s
6 0.181195 1 O s 64 0.168609 3 O s
35 -0.166517 2 N s
Vector 31 Occ=2.000000D+00 E=-4.201018D-01
MO Center= -4.5D-01, 4.1D-01, -1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.253456 14 N px 361 0.167477 14 N px
369 0.157427 14 N px
Vector 32 Occ=2.000000D+00 E=-4.098773D-01
MO Center= 1.9D+00, 1.1D+00, 2.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.246022 2 N px 38 -0.175796 2 N pz
32 0.161338 2 N px 40 0.156472 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041835D-01
MO Center= -5.7D-01, 5.0D-01, -2.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.217452 16 O s 397 0.213268 15 O s
395 0.181730 15 O py 422 -0.176307 16 O s
393 0.173595 15 O s 425 0.172972 16 O pz
366 -0.156475 14 N py
Vector 34 Occ=2.000000D+00 E=-4.023850D-01
MO Center= -1.8D-01, -2.4D-01, -6.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.125859 3 O s 241 -0.124383 9 O pz
240 -0.123351 9 O py 397 -0.120711 15 O s
366 0.119223 14 N py 64 0.115312 3 O s
Vector 35 Occ=2.000000D+00 E=-3.933833D-01
MO Center= 1.7D+00, 1.0D+00, 1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.238082 1 O s 68 -0.215149 3 O s
6 0.191501 1 O s 9 0.177463 1 O pz
37 0.173360 2 N py 64 -0.171908 3 O s
66 -0.170069 3 O py 38 -0.159352 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.835411D-01
MO Center= -8.3D-02, -3.4D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.173143 4 C s
Vector 37 Occ=2.000000D+00 E=-3.672818D-01
MO Center= -8.7D-01, -5.1D-01, 4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.195093 7 O py
Vector 38 Occ=2.000000D+00 E=-3.536807D-01
MO Center= -8.7D-01, -1.6D+00, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.171463 10 C py 239 0.160822 9 O px
Vector 39 Occ=2.000000D+00 E=-3.492516D-01
MO Center= -8.0D-01, -1.3D+00, -8.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.179985 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.211790D-01
MO Center= -3.8D-01, -1.1D+00, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 -0.127580 22 H s 270 0.121734 10 C pz
328 0.121443 12 C pz 298 -0.118896 11 C py
Vector 41 Occ=2.000000D+00 E=-3.050777D-01
MO Center= -9.2D-01, -1.6D+00, 3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.185215 6 C py 181 0.177160 7 O px
Vector 42 Occ=2.000000D+00 E=-3.001435D-01
MO Center= -1.0D-01, -1.5D-01, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.155426 12 C py
Vector 43 Occ=2.000000D+00 E=-2.652644D-01
MO Center= 8.8D-02, -4.8D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.172342 17 H s 125 0.170872 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.459529D-01
MO Center= -1.2D+00, -1.7D+00, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.215353 9 O px 243 0.185712 9 O px
477 0.152459 20 H s
Vector 45 Occ=2.000000D+00 E=-2.335145D-01
MO Center= -1.1D+00, -1.1D+00, 7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.195666 7 O py 184 -0.178523 7 O s
186 0.152809 7 O py
Vector 46 Occ=2.000000D+00 E=-2.220122D-01
MO Center= -3.2D-01, 1.6D-01, 2.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.145836 11 C px 326 0.134325 12 C px
Vector 47 Occ=2.000000D+00 E=-2.042774D-01
MO Center= -5.3D-01, 7.4D-01, -2.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.245213 15 O px 398 0.219631 15 O px
423 -0.210330 16 O px 427 -0.190403 16 O px
307 0.168468 11 C pz 390 0.169152 15 O px
424 -0.163489 16 O py 428 -0.155660 16 O py
Vector 48 Occ=2.000000D+00 E=-1.987772D-01
MO Center= -1.6D-01, 7.0D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.212629 16 O px 427 0.196408 16 O px
372 -0.185939 14 N s 307 -0.180445 11 C pz
425 0.169370 16 O pz 396 0.150031 15 O pz
Vector 49 Occ=2.000000D+00 E=-1.949528D-01
MO Center= 2.2D+00, 1.3D+00, 2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.248181 3 O px 69 0.226399 3 O px
7 -0.214914 1 O px 11 -0.196555 1 O px
9 0.172864 1 O pz 61 0.170687 3 O px
13 0.154919 1 O pz 220 -0.152156 8 C pz
Vector 50 Occ=2.000000D+00 E=-1.922831D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.208472 3 O pz 71 0.198722 3 O pz
7 0.171288 1 O px 43 0.164203 2 N s
11 0.154417 1 O px
Vector 51 Occ=2.000000D+00 E=-1.839494D-01
MO Center= -3.5D-01, 8.4D-01, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.279850 15 O pz 400 0.264586 15 O pz
424 0.237273 16 O py 428 0.208990 16 O py
392 0.193509 15 O pz 420 0.165790 16 O py
Vector 52 Occ=2.000000D+00 E=-1.720388D-01
MO Center= 1.8D+00, 9.7D-01, 2.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.269304 1 O py 12 0.245414 1 O py
67 -0.245486 3 O pz 71 -0.224918 3 O pz
131 -0.192929 5 C px 132 -0.190864 5 C py
4 0.188127 1 O py 7 0.178827 1 O px
217 -0.175469 8 C s 11 0.172393 1 O px
Vector 53 Occ=2.000000D+00 E=-1.686188D-01
MO Center= -1.3D+00, -1.2D+00, -1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.201075 9 O pz 245 0.193223 9 O pz
183 0.178855 7 O pz 187 0.170389 7 O pz
240 -0.156427 9 O py 181 0.152043 7 O px
244 -0.150873 9 O py
Vector 54 Occ=2.000000D+00 E=-1.505375D-01
MO Center= -1.0D+00, -9.8D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.217268 7 O pz 187 0.212028 7 O pz
241 -0.181877 9 O pz 245 -0.180538 9 O pz
179 0.151534 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.293783D-01
MO Center= -2.1D-01, -1.1D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.174269 11 C px
Vector 56 Occ=2.000000D+00 E=-4.635065D-02
MO Center= -1.7D-01, -3.6D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -0.177072 12 C px 210 0.175963 8 C px
330 -0.173884 12 C px 214 0.165312 8 C px
372 -0.161160 14 N s 127 0.152496 5 C px
Vector 57 Occ=0.000000D+00 E= 3.437718D-02
MO Center= 1.5D+00, 7.4D-01, 1.8D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.262437 2 N px 161 -0.254783 6 C py
36 0.225255 2 N px 307 0.200795 11 C pz
42 -0.188446 2 N pz 131 -0.184712 5 C px
305 0.182102 11 C px 69 -0.176820 3 O px
220 -0.171240 8 C pz 11 -0.167633 1 O px
Vector 58 Occ=0.000000D+00 E= 3.727260D-02
MO Center= -3.9D-01, 8.9D-01, -2.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.385863 14 N px 220 -0.327325 8 C pz
365 0.325135 14 N px 352 -0.284342 13 H s
427 -0.251291 16 O px 130 0.249402 5 C s
398 -0.247707 15 O px 373 0.229433 14 N px
217 -0.226523 8 C s 160 -0.223778 6 C px
Vector 59 Occ=0.000000D+00 E= 8.232051D-02
MO Center= -9.5D-01, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.209630 10 C s 479 -2.007378 20 H s
489 -1.909216 21 H s 219 1.511652 8 C py
499 -1.215925 22 H s 220 1.137093 8 C pz
161 -1.106975 6 C py 271 0.825530 10 C s
449 -0.800916 17 H s 246 -0.769699 9 O s
Vector 60 Occ=0.000000D+00 E= 1.037915D-01
MO Center= -3.8D-01, -2.3D+00, 9.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.386417 17 H s 459 2.813427 18 H s
479 -2.671275 20 H s 133 -2.432548 5 C pz
161 2.366754 6 C py 102 1.676877 4 C px
275 1.539477 10 C s 130 -1.482014 5 C s
43 -1.395420 2 N s 131 -1.299118 5 C px
Vector 61 Occ=0.000000D+00 E= 1.097110D-01
MO Center= -1.8D+00, -5.4D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.877885 6 C py 352 -2.537216 13 H s
479 -2.354214 20 H s 489 2.174923 21 H s
459 2.098983 18 H s 469 -1.830930 19 H s
335 1.633111 12 C py 275 -1.318988 10 C s
336 -1.251881 12 C pz 278 -1.190062 10 C pz
Vector 62 Occ=0.000000D+00 E= 1.181532D-01
MO Center= 1.6D-01, -1.0D+00, -1.6D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.438427 8 C py 352 -4.459972 13 H s
335 4.058595 12 C py 275 3.911287 10 C s
217 -3.790853 8 C s 499 -3.316511 22 H s
103 -2.772348 4 C py 479 2.635240 20 H s
131 -2.614138 5 C px 162 -2.613169 6 C pz
Vector 63 Occ=0.000000D+00 E= 1.268307D-01
MO Center= -7.5D-01, -1.2D+00, 5.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.017808 17 H s 479 3.409134 20 H s
275 3.358773 10 C s 217 -3.116324 8 C s
133 -2.985264 5 C pz 131 -2.858151 5 C px
489 -2.665114 21 H s 352 2.137366 13 H s
219 2.112670 8 C py 469 -1.877594 19 H s
Vector 64 Occ=0.000000D+00 E= 1.298068D-01
MO Center= 7.4D-01, -9.6D-01, 1.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.936314 17 H s 352 -4.970196 13 H s
133 -4.553124 5 C pz 335 3.638979 12 C py
131 -3.104655 5 C px 459 -3.028630 18 H s
499 2.801395 22 H s 161 -2.693015 6 C py
219 2.166696 8 C py 489 -1.903088 21 H s
Vector 65 Occ=0.000000D+00 E= 1.374162D-01
MO Center= -3.1D-01, -4.9D-01, -3.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.624960 18 H s 161 2.485373 6 C py
372 -1.986607 14 N s 307 -1.908910 11 C pz
275 1.732515 10 C s 104 -1.586815 4 C pz
219 -1.503023 8 C py 479 -1.317435 20 H s
306 1.043214 11 C py 133 1.005766 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.394867D-01
MO Center= 3.8D-02, -1.7D+00, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.068794 18 H s 161 3.776903 6 C py
307 -3.533654 11 C pz 489 -3.500778 21 H s
220 2.999063 8 C pz 275 2.891218 10 C s
449 -2.862492 17 H s 104 -2.585462 4 C pz
499 2.404172 22 H s 131 2.284915 5 C px
Vector 67 Occ=0.000000D+00 E= 1.537186D-01
MO Center= 2.9D-01, -1.4D+00, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.932141 2 N s 104 -5.308743 4 C pz
459 4.474618 18 H s 219 -3.918633 8 C py
130 -3.520084 5 C s 489 -3.382126 21 H s
101 -3.354324 4 C s 133 3.114667 5 C pz
131 3.031889 5 C px 217 2.880844 8 C s
Vector 68 Occ=0.000000D+00 E= 1.652993D-01
MO Center= -2.5D-01, -3.9D-01, 9.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.645458 18 H s 489 -4.201463 21 H s
449 -3.926035 17 H s 307 3.696674 11 C pz
43 -3.555012 2 N s 102 3.213342 4 C px
104 3.146698 4 C pz 161 3.141798 6 C py
372 2.829529 14 N s 499 2.365447 22 H s
Vector 69 Occ=0.000000D+00 E= 1.752555D-01
MO Center= -2.1D-01, -2.1D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.808504 18 H s 489 -4.644639 21 H s
449 -3.687062 17 H s 161 3.593456 6 C py
479 3.347793 20 H s 276 2.767750 10 C px
159 -2.587451 6 C s 499 -2.270459 22 H s
132 -2.217538 5 C py 275 2.090380 10 C s
Vector 70 Occ=0.000000D+00 E= 1.819798D-01
MO Center= -3.4D-01, -9.9D-01, -4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.912630 6 C py 372 -2.838723 14 N s
278 2.202361 10 C pz 449 2.161787 17 H s
160 -2.038097 6 C px 489 -1.824236 21 H s
430 1.777992 16 O s 133 -1.714795 5 C pz
307 -1.717840 11 C pz 72 1.516130 3 O s
Vector 71 Occ=0.000000D+00 E= 1.874867D-01
MO Center= 1.9D-01, -1.3D-01, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.918691 6 C py 307 -7.441444 11 C pz
459 7.090556 18 H s 219 -5.925344 8 C py
217 5.632381 8 C s 372 -5.281271 14 N s
103 5.012406 4 C py 159 3.725505 6 C s
43 -3.618789 2 N s 306 3.504239 11 C py
Vector 72 Occ=0.000000D+00 E= 1.913404D-01
MO Center= -7.3D-02, 1.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.587287 10 C s 220 4.166286 8 C pz
131 3.431943 5 C px 161 -3.259503 6 C py
336 -2.971739 12 C pz 217 2.860719 8 C s
102 -2.810541 4 C px 459 -2.523472 18 H s
132 2.394182 5 C py 306 -2.290762 11 C py
Vector 73 Occ=0.000000D+00 E= 1.977773D-01
MO Center= -5.1D-01, 2.6D-01, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.085577 2 N s 275 -4.913736 10 C s
372 4.564760 14 N s 220 -3.691723 8 C pz
307 3.488872 11 C pz 489 2.787332 21 H s
14 -2.622661 1 O s 72 -2.630114 3 O s
304 -2.289540 11 C s 103 -1.965375 4 C py
Vector 74 Occ=0.000000D+00 E= 2.008628D-01
MO Center= 4.4D-03, -2.7D+00, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.568048 10 C s 219 7.516319 8 C py
161 -6.433343 6 C py 459 -5.362739 18 H s
217 -4.769599 8 C s 103 -4.565032 4 C py
130 3.771139 5 C s 43 3.716806 2 N s
489 -3.519237 21 H s 162 -3.235577 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.020343D-01
MO Center= -1.3D+00, -9.5D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.726104 8 C pz 275 4.885649 10 C s
277 4.749190 10 C py 489 4.545531 21 H s
219 4.461205 8 C py 459 -4.012787 18 H s
43 -2.982115 2 N s 499 -2.848336 22 H s
305 2.757101 11 C px 372 2.685160 14 N s
Vector 76 Occ=0.000000D+00 E= 2.130509D-01
MO Center= -5.2D-01, -1.2D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 -5.342465 20 H s 401 5.045005 15 O s
219 -4.586209 8 C py 278 -4.014422 10 C pz
374 -3.978016 14 N py 372 -3.649550 14 N s
305 -3.537740 11 C px 217 3.141547 8 C s
275 3.111806 10 C s 103 2.771525 4 C py
Vector 77 Occ=0.000000D+00 E= 2.133618D-01
MO Center= -5.6D-01, -8.7D-01, 7.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.941480 6 C pz 459 -5.781629 18 H s
217 5.423938 8 C s 43 4.091529 2 N s
159 3.681893 6 C s 275 -3.597202 10 C s
489 3.571534 21 H s 102 -3.467321 4 C px
131 3.240447 5 C px 161 -3.210797 6 C py
Vector 78 Occ=0.000000D+00 E= 2.199578D-01
MO Center= -3.2D-01, -1.2D+00, -8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.778336 10 C s 499 -4.274730 22 H s
401 -3.693726 15 O s 133 -3.613013 5 C pz
449 3.030832 17 H s 374 2.745969 14 N py
430 2.757940 16 O s 162 2.586342 6 C pz
276 2.465693 10 C px 132 2.382376 5 C py
Vector 79 Occ=0.000000D+00 E= 2.268830D-01
MO Center= -1.2D-01, -3.6D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.198832 14 N s 307 8.531439 11 C pz
275 -5.826420 10 C s 104 5.750803 4 C pz
160 -5.289865 6 C px 220 -5.311500 8 C pz
43 -4.641942 2 N s 401 -4.493161 15 O s
489 4.282781 21 H s 336 -3.913733 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.294167D-01
MO Center= 3.0D-01, -3.8D-01, -6.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.137381 10 C s 219 10.689778 8 C py
217 -10.227499 8 C s 335 8.841268 12 C py
131 -8.239881 5 C px 352 -7.685786 13 H s
133 -7.291596 5 C pz 459 6.571693 18 H s
159 -6.164069 6 C s 162 -5.799024 6 C pz
Vector 81 Occ=0.000000D+00 E= 2.311235D-01
MO Center= 1.7D-01, -8.6D-01, 7.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.698282 1 O s 372 4.499197 14 N s
43 -4.236549 2 N s 161 4.097191 6 C py
220 -3.861824 8 C pz 132 -3.742744 5 C py
479 -3.564600 20 H s 449 -3.516944 17 H s
219 -3.240745 8 C py 335 -2.841817 12 C py
Vector 82 Occ=0.000000D+00 E= 2.369961D-01
MO Center= -3.3D-01, 3.6D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.942175 4 C pz 305 6.949261 11 C px
218 -5.831486 8 C px 352 5.736440 13 H s
217 -5.471657 8 C s 335 -5.488726 12 C py
132 -4.736072 5 C py 43 -4.602886 2 N s
307 4.471715 11 C pz 162 -4.318791 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.382469D-01
MO Center= -4.8D-02, -1.6D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.301122 2 N s 220 5.550630 8 C pz
218 5.428225 8 C px 131 4.993085 5 C px
161 4.846610 6 C py 102 -4.334087 4 C px
72 -3.817333 3 O s 104 -3.798839 4 C pz
14 -3.691433 1 O s 101 -3.323329 4 C s
Vector 84 Occ=0.000000D+00 E= 2.435765D-01
MO Center= -4.7D-01, -1.4D+00, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.091498 8 C s 219 -10.463587 8 C py
160 9.126017 6 C px 103 8.174816 4 C py
131 8.091406 5 C px 275 -7.298964 10 C s
130 -7.038301 5 C s 162 6.602283 6 C pz
459 6.153629 18 H s 336 -5.888714 12 C pz
Vector 85 Occ=0.000000D+00 E= 2.471719D-01
MO Center= -7.0D-01, -1.2D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.197051 6 C pz 130 -6.828890 5 C s
160 6.044710 6 C px 132 5.836348 5 C py
335 -5.428724 12 C py 219 -5.157810 8 C py
352 4.961278 13 H s 101 -4.478252 4 C s
220 3.861865 8 C pz 103 3.623934 4 C py
Vector 86 Occ=0.000000D+00 E= 2.557375D-01
MO Center= 1.6D-01, -1.7D+00, 5.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.554267 5 C pz 449 -9.016392 17 H s
275 8.222251 10 C s 43 6.806465 2 N s
459 6.591762 18 H s 104 -5.577716 4 C pz
131 4.210301 5 C px 14 -4.081500 1 O s
161 4.070438 6 C py 430 3.794365 16 O s
Vector 87 Occ=0.000000D+00 E= 2.608878D-01
MO Center= 1.6D-01, -2.0D-01, 7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.177639 6 C pz 217 10.344998 8 C s
220 8.517714 8 C pz 130 -8.071749 5 C s
131 7.942969 5 C px 132 7.497275 5 C py
160 6.583753 6 C px 159 6.373384 6 C s
101 -6.279840 4 C s 459 -5.862841 18 H s
Vector 88 Occ=0.000000D+00 E= 2.682205D-01
MO Center= -2.9D-01, 9.2D-02, 6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -10.960032 5 C px 102 10.215246 4 C px
372 9.586057 14 N s 305 9.438429 11 C px
162 -8.636260 6 C pz 217 -6.219358 8 C s
459 5.769972 18 H s 218 -5.420806 8 C px
334 -5.388159 12 C px 104 5.278000 4 C pz
Vector 89 Occ=0.000000D+00 E= 2.715646D-01
MO Center= -1.7D-01, -5.9D-01, -5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.477790 11 C pz 372 9.543047 14 N s
336 -7.277339 12 C pz 430 -7.190398 16 O s
220 -6.718676 8 C pz 489 -6.343504 21 H s
162 5.354833 6 C pz 132 5.216016 5 C py
131 4.855194 5 C px 305 -4.600622 11 C px
Vector 90 Occ=0.000000D+00 E= 2.741470D-01
MO Center= 1.1D-01, -3.0D-01, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 8.808367 18 H s 307 -7.949079 11 C pz
104 -6.722834 4 C pz 133 6.581384 5 C pz
336 5.821979 12 C pz 162 -5.155744 6 C pz
161 5.005205 6 C py 43 4.225661 2 N s
489 -3.848814 21 H s 449 -3.480529 17 H s
Vector 91 Occ=0.000000D+00 E= 2.801303D-01
MO Center= 1.0D-01, -1.0D+00, -9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.787018 8 C pz 131 12.541959 5 C px
104 -11.475617 4 C pz 217 11.488928 8 C s
307 -11.236968 11 C pz 43 11.018028 2 N s
132 10.645035 5 C py 162 10.332101 6 C pz
372 -9.116037 14 N s 160 9.046737 6 C px
Vector 92 Occ=0.000000D+00 E= 2.849937D-01
MO Center= 3.3D-01, 8.2D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.721527 14 N s 401 -7.778716 15 O s
14 -7.315639 1 O s 45 -7.038739 2 N py
307 5.794610 11 C pz 374 5.627621 14 N py
132 -5.342830 5 C py 72 5.300136 3 O s
46 4.922607 2 N pz 43 4.677629 2 N s
Vector 93 Occ=0.000000D+00 E= 2.894666D-01
MO Center= 6.3D-02, -3.5D-01, 6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.384372 5 C py 217 19.165152 8 C s
131 18.588059 5 C px 162 17.187704 6 C pz
220 16.408950 8 C pz 160 15.891548 6 C px
130 -15.354267 5 C s 101 -13.136301 4 C s
104 -10.723131 4 C pz 306 -10.668380 11 C py
Vector 94 Occ=0.000000D+00 E= 2.901047D-01
MO Center= 5.6D-01, 1.2D-01, 7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.773808 2 N s 219 8.257169 8 C py
161 -7.999271 6 C py 103 -6.742516 4 C py
72 -6.384748 3 O s 335 6.156630 12 C py
306 -5.838901 11 C py 459 -5.616703 18 H s
102 -5.263811 4 C px 45 3.807109 2 N py
Vector 95 Occ=0.000000D+00 E= 2.991622D-01
MO Center= -5.4D-01, -6.3D-01, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.719789 11 C pz 372 12.186357 14 N s
220 -10.672264 8 C pz 161 -9.811994 6 C py
103 -7.389236 4 C py 45 6.356030 2 N py
72 -5.952306 3 O s 217 -5.901480 8 C s
104 5.489361 4 C pz 336 -5.493888 12 C pz
Vector 96 Occ=0.000000D+00 E= 3.002732D-01
MO Center= 1.3D-01, -3.2D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.163556 2 N s 220 -8.500913 8 C pz
102 -7.287513 4 C px 104 -7.085529 4 C pz
14 -6.602107 1 O s 219 -5.494787 8 C py
103 -5.076512 4 C py 275 -4.837936 10 C s
217 -4.622875 8 C s 336 4.451083 12 C pz
Vector 97 Occ=0.000000D+00 E= 3.043218D-01
MO Center= 1.5D-01, -7.7D-02, 4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 17.043042 8 C py 43 -14.305809 2 N s
104 13.191404 4 C pz 131 -13.105449 5 C px
217 -11.289825 8 C s 162 -10.640672 6 C pz
102 10.039500 4 C px 132 -7.369329 5 C py
101 7.255484 4 C s 130 7.263595 5 C s
Vector 98 Occ=0.000000D+00 E= 3.143711D-01
MO Center= -1.2D-01, -6.0D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.213890 14 N s 307 10.576299 11 C pz
131 7.704807 5 C px 162 6.543780 6 C pz
130 -6.222814 5 C s 275 5.681410 10 C s
306 -5.306310 11 C py 336 -5.312757 12 C pz
101 -4.218155 4 C s 43 4.082107 2 N s
Vector 99 Occ=0.000000D+00 E= 3.232874D-01
MO Center= 3.5D-01, 2.2D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.252807 2 N s 162 6.965728 6 C pz
132 6.163815 5 C py 160 5.497222 6 C px
130 -5.363721 5 C s 217 5.179513 8 C s
459 -5.201331 18 H s 336 -5.088313 12 C pz
161 -4.231898 6 C py 104 -3.853701 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.338105D-01
MO Center= 6.5D-01, 4.3D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.287586 2 N s 220 -9.128378 8 C pz
275 -7.392539 10 C s 104 -5.292342 4 C pz
103 -4.517718 4 C py 102 -4.396999 4 C px
271 -3.402672 10 C s 14 -3.376103 1 O s
159 -3.149309 6 C s 217 -2.920806 8 C s
Vector 101 Occ=0.000000D+00 E= 3.354376D-01
MO Center= -7.1D-01, -4.5D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.588211 14 N s 307 14.283955 11 C pz
220 -10.764989 8 C pz 275 -6.919874 10 C s
336 -5.623736 12 C pz 430 -5.358674 16 O s
104 5.057499 4 C pz 159 -4.531107 6 C s
374 -4.032294 14 N py 459 3.723640 18 H s
Vector 102 Occ=0.000000D+00 E= 3.413796D-01
MO Center= 5.1D-01, -5.0D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.416022 8 C s 219 -21.411753 8 C py
162 16.302421 6 C pz 131 15.190496 5 C px
103 14.227633 4 C py 43 -13.608436 2 N s
160 13.290935 6 C px 132 11.986432 5 C py
130 -11.290715 5 C s 161 9.730502 6 C py
Vector 103 Occ=0.000000D+00 E= 3.461148D-01
MO Center= -5.5D-01, -1.4D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.640045 14 N s 220 6.436261 8 C pz
130 -3.698349 5 C s 161 3.625993 6 C py
401 -3.543204 15 O s 102 2.953686 4 C px
104 -2.907302 4 C pz 97 -2.746125 4 C s
213 -2.725186 8 C s 101 -2.634677 4 C s
Vector 104 Occ=0.000000D+00 E= 3.511163D-01
MO Center= -4.0D-01, -3.0D-01, 7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.472960 11 C pz 372 7.304423 14 N s
104 6.403430 4 C pz 336 -6.416981 12 C pz
275 -6.332233 10 C s 220 -5.768014 8 C pz
306 -5.182838 11 C py 103 4.895097 4 C py
162 4.328635 6 C pz 133 -3.849231 5 C pz
Vector 105 Occ=0.000000D+00 E= 3.597006D-01
MO Center= -3.7D-01, -1.3D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.700102 8 C pz 275 11.894302 10 C s
307 -7.920562 11 C pz 101 -7.529999 4 C s
130 -7.555772 5 C s 132 6.634908 5 C py
131 6.224048 5 C px 162 6.244221 6 C pz
43 5.806644 2 N s 160 5.669536 6 C px
Vector 106 Occ=0.000000D+00 E= 3.683116D-01
MO Center= -7.0D-02, 2.0D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.880201 14 N s 104 -6.307570 4 C pz
133 4.567757 5 C pz 336 4.498038 12 C pz
132 4.293483 5 C py 375 4.048464 14 N pz
131 3.913530 5 C px 130 -3.710578 5 C s
306 -3.589062 11 C py 305 -3.483112 11 C px
Vector 107 Occ=0.000000D+00 E= 3.718325D-01
MO Center= 2.4D-01, -6.1D-01, -2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.048798 8 C s 220 15.016169 8 C pz
131 14.019158 5 C px 132 13.375005 5 C py
372 -11.379770 14 N s 101 -10.754193 4 C s
162 10.552230 6 C pz 159 9.886869 6 C s
307 -9.895679 11 C pz 130 -9.778268 5 C s
Vector 108 Occ=0.000000D+00 E= 3.768827D-01
MO Center= 1.5D-01, -1.3D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.258449 11 C pz 133 8.120301 5 C pz
372 7.879339 14 N s 336 -7.522084 12 C pz
131 6.853976 5 C px 449 -5.766529 17 H s
217 5.547090 8 C s 334 -4.315657 12 C px
130 -3.920651 5 C s 103 3.768142 4 C py
Vector 109 Occ=0.000000D+00 E= 3.840981D-01
MO Center= 4.7D-01, -3.8D-01, 7.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.590584 5 C px 220 14.930410 8 C pz
217 13.570141 8 C s 132 11.974286 5 C py
162 11.068211 6 C pz 160 9.253037 6 C px
101 -8.528097 4 C s 130 -8.353061 5 C s
104 -8.024918 4 C pz 133 7.718189 5 C pz
Vector 110 Occ=0.000000D+00 E= 3.865338D-01
MO Center= 3.2D-01, 2.4D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.885995 10 C s 161 5.780191 6 C py
219 -5.429650 8 C py 335 -4.105991 12 C py
401 3.935133 15 O s 459 3.885145 18 H s
372 -3.793179 14 N s 374 -3.662638 14 N py
306 3.586858 11 C py 43 2.981363 2 N s
Vector 111 Occ=0.000000D+00 E= 3.953169D-01
MO Center= 4.6D-02, -7.4D-02, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.293804 10 C s 217 -4.694457 8 C s
132 -4.427858 5 C py 155 -3.886652 6 C s
306 3.605025 11 C py 102 3.209799 4 C px
459 3.162356 18 H s 131 -3.091687 5 C px
159 -2.753350 6 C s 489 -2.722759 21 H s
Vector 112 Occ=0.000000D+00 E= 3.960985D-01
MO Center= -4.1D-01, -1.1D+00, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 23.401125 10 C s 219 16.294348 8 C py
220 10.059815 8 C pz 305 9.406724 11 C px
161 -9.128804 6 C py 218 -5.699189 8 C px
217 -4.808544 8 C s 459 -4.697820 18 H s
277 4.630789 10 C py 278 4.354029 10 C pz
Vector 113 Occ=0.000000D+00 E= 4.010410D-01
MO Center= 1.6D-01, 1.3D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.423883 8 C pz 130 -9.620515 5 C s
104 -9.265716 4 C pz 101 -8.576029 4 C s
161 8.594397 6 C py 275 8.329931 10 C s
131 7.761495 5 C px 162 6.384961 6 C pz
307 -6.278598 11 C pz 14 -5.544459 1 O s
Vector 114 Occ=0.000000D+00 E= 4.037702D-01
MO Center= 2.5D-01, 9.7D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.413665 8 C pz 219 -13.389820 8 C py
130 -13.118185 5 C s 217 12.110857 8 C s
335 -12.056955 12 C py 162 11.658543 6 C pz
131 10.567971 5 C px 103 10.294082 4 C py
334 -10.339043 12 C px 160 10.107593 6 C px
Vector 115 Occ=0.000000D+00 E= 4.097648D-01
MO Center= -8.1D-01, -6.7D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.774761 8 C s 220 13.585359 8 C pz
160 11.741128 6 C px 162 11.710205 6 C pz
307 -11.570954 11 C pz 132 9.928602 5 C py
130 -9.770026 5 C s 104 -9.680920 4 C pz
101 -8.853003 4 C s 131 8.601796 5 C px
Vector 116 Occ=0.000000D+00 E= 4.172272D-01
MO Center= -4.1D-01, -4.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 14.551260 6 C py 307 -14.619683 11 C pz
459 10.601183 18 H s 372 -9.168479 14 N s
275 8.366731 10 C s 306 6.867563 11 C py
132 -6.811796 5 C py 336 6.767624 12 C pz
217 -5.520528 8 C s 220 5.408301 8 C pz
Vector 117 Occ=0.000000D+00 E= 4.228545D-01
MO Center= 2.9D-01, 5.5D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.401579 4 C pz 307 7.354637 11 C pz
220 -6.371731 8 C pz 336 -6.061009 12 C pz
162 -4.424197 6 C pz 305 4.441483 11 C px
132 -3.960612 5 C py 130 3.674481 5 C s
44 3.644204 2 N px 161 3.596794 6 C py
Vector 118 Occ=0.000000D+00 E= 4.265358D-01
MO Center= -1.8D-01, 5.9D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.474885 11 C pz 45 8.930576 2 N py
220 -8.707762 8 C pz 372 8.679066 14 N s
103 -8.419283 4 C py 72 -7.102046 3 O s
14 6.513651 1 O s 133 -6.049750 5 C pz
104 5.756195 4 C pz 217 -5.742638 8 C s
Vector 119 Occ=0.000000D+00 E= 4.318374D-01
MO Center= -2.4D-01, -5.3D-01, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 8.597047 14 N py 220 -8.155836 8 C pz
133 7.629075 5 C pz 219 -6.146394 8 C py
104 -5.788128 4 C pz 307 5.672183 11 C pz
430 5.491627 16 O s 449 -5.368140 17 H s
46 5.138852 2 N pz 335 -4.909667 12 C py
Vector 120 Occ=0.000000D+00 E= 4.396078D-01
MO Center= -2.8D-02, 1.7D-01, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 6.511642 12 C pz 373 5.722851 14 N px
372 5.251256 14 N s 213 4.921187 8 C s
103 -4.126027 4 C py 489 -4.040742 21 H s
246 -3.989416 9 O s 459 3.645595 18 H s
104 -3.441451 4 C pz 352 3.322093 13 H s
Vector 121 Occ=0.000000D+00 E= 4.412586D-01
MO Center= -2.2D-01, -2.3D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.879670 8 C pz 132 9.743276 5 C py
160 6.631663 6 C px 162 5.873199 6 C pz
102 5.601265 4 C px 218 -5.471632 8 C px
336 -5.402514 12 C pz 334 -5.109244 12 C px
300 4.998444 11 C s 45 4.918774 2 N py
Vector 122 Occ=0.000000D+00 E= 4.464581D-01
MO Center= -6.7D-01, 2.5D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.152179 14 N py 219 9.682937 8 C py
306 -8.208652 11 C py 104 7.364769 4 C pz
430 6.765524 16 O s 401 -6.004474 15 O s
335 5.732689 12 C py 46 -5.671346 2 N pz
246 4.708828 9 O s 220 -4.646272 8 C pz
Vector 123 Occ=0.000000D+00 E= 4.491794D-01
MO Center= -3.8D-01, -2.7D-01, 8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.421197 6 C pz 131 6.855977 5 C px
102 -5.464777 4 C px 220 -4.656040 8 C pz
335 -4.477568 12 C py 132 4.325887 5 C py
219 -3.930490 8 C py 44 3.897076 2 N px
217 3.873902 8 C s 130 -3.853951 5 C s
Vector 124 Occ=0.000000D+00 E= 4.522193D-01
MO Center= -1.2D+00, -3.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -7.391385 8 C py 218 6.967630 8 C px
275 -6.727484 10 C s 305 -6.549282 11 C px
307 -5.499694 11 C pz 306 4.779300 11 C py
375 4.557167 14 N pz 162 4.104668 6 C pz
159 4.062600 6 C s 459 -3.836980 18 H s
Vector 125 Occ=0.000000D+00 E= 4.549541D-01
MO Center= -3.6D-01, -5.7D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -13.689352 8 C py 217 13.323907 8 C s
103 12.088675 4 C py 220 10.624914 8 C pz
131 9.311119 5 C px 130 -7.689466 5 C s
162 7.474698 6 C pz 101 -7.353848 4 C s
45 -7.259368 2 N py 159 7.187170 6 C s
Vector 126 Occ=0.000000D+00 E= 4.631242D-01
MO Center= -4.2D-01, -3.4D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.257145 8 C s 220 11.168447 8 C pz
43 9.375701 2 N s 307 -8.222499 11 C pz
159 7.708732 6 C s 103 7.218178 4 C py
131 6.697052 5 C px 306 -5.395679 11 C py
101 -5.130602 4 C s 130 -5.148715 5 C s
Vector 127 Occ=0.000000D+00 E= 4.698057D-01
MO Center= 4.5D-01, 1.9D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.126292 11 C pz 375 -8.191376 14 N pz
336 -6.984799 12 C pz 401 6.470471 15 O s
218 6.255252 8 C px 305 -5.431811 11 C px
46 -5.036682 2 N pz 430 -4.862685 16 O s
374 -4.691873 14 N py 220 -4.042010 8 C pz
Vector 128 Occ=0.000000D+00 E= 4.745702D-01
MO Center= -3.0D-01, -3.7D-01, 6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.481488 5 C px 220 10.395839 8 C pz
162 9.461485 6 C pz 372 8.861858 14 N s
217 8.781950 8 C s 132 6.818314 5 C py
159 6.557274 6 C s 430 -6.036039 16 O s
104 -5.582551 4 C pz 72 -5.131139 3 O s
Vector 129 Occ=0.000000D+00 E= 4.784764D-01
MO Center= -1.3D-01, 1.1D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.946841 2 N s 372 6.976797 14 N s
307 6.603653 11 C pz 220 -6.421928 8 C pz
14 -5.945363 1 O s 213 -5.309316 8 C s
46 4.873970 2 N pz 217 -4.579666 8 C s
97 4.189071 4 C s 44 4.090848 2 N px
Vector 130 Occ=0.000000D+00 E= 4.818121D-01
MO Center= -6.6D-01, -4.3D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.962952 14 N s 220 -12.450336 8 C pz
307 9.015334 11 C pz 430 -7.426541 16 O s
131 -5.745561 5 C px 219 -5.413712 8 C py
133 -5.189001 5 C pz 161 4.756528 6 C py
159 -4.500444 6 C s 217 -4.260981 8 C s
Vector 131 Occ=0.000000D+00 E= 4.829866D-01
MO Center= 2.7D-01, -8.0D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.664219 8 C pz 217 10.383250 8 C s
131 9.088120 5 C px 130 -8.661579 5 C s
104 -8.478582 4 C pz 132 8.135585 5 C py
101 -8.028490 4 C s 307 -7.904614 11 C pz
103 7.552523 4 C py 155 -6.932806 6 C s
Vector 132 Occ=0.000000D+00 E= 4.924386D-01
MO Center= -6.4D-01, -8.3D-02, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.673144 14 N s 162 -11.510548 6 C pz
43 9.071268 2 N s 217 -8.909093 8 C s
401 -8.850680 15 O s 307 8.294560 11 C pz
132 -7.961665 5 C py 220 -7.604913 8 C pz
430 -7.363417 16 O s 159 -7.203191 6 C s
Vector 133 Occ=0.000000D+00 E= 4.949316D-01
MO Center= 4.9D-02, -2.1D-01, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.903361 5 C px 217 17.586536 8 C s
160 17.206415 6 C px 132 16.768196 5 C py
162 14.547841 6 C pz 101 -11.729252 4 C s
219 -11.776374 8 C py 220 11.526651 8 C pz
130 -11.185214 5 C s 133 11.001207 5 C pz
Vector 134 Occ=0.000000D+00 E= 5.040708D-01
MO Center= -4.8D-01, 1.8D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 13.935532 4 C pz 131 -12.951381 5 C px
220 -9.796697 8 C pz 130 9.387017 5 C s
217 -9.355039 8 C s 133 -9.017546 5 C pz
132 -8.673391 5 C py 160 -8.223917 6 C px
101 7.844565 4 C s 102 7.755384 4 C px
center of mass
--------------
x = -0.06714330 y = -0.03390194 z = 0.04248541
moments of inertia (a.u.)
------------------
4302.668133992442 -865.878093792145 -1151.729602747117
-865.878093792145 4193.457434284740 -248.897347045960
-1151.729602747117 -248.897347045960 2939.479934116047
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.085849 5.462786 5.462786 -11.011422
1 0 1 0 -0.978088 6.636840 6.636840 -14.251768
1 0 0 1 -0.715617 -1.988509 -1.988509 3.261401
2 2 0 0 -81.763505 -404.513206 -404.513206 727.262907
2 1 1 0 -7.605884 -231.062794 -231.062794 454.519703
2 1 0 1 -8.819381 -295.281579 -295.281579 581.743777
2 0 2 0 -74.272910 -454.881865 -454.881865 835.490819
2 0 1 1 3.053349 -71.355520 -71.355520 145.764389
2 0 0 2 -91.588084 -761.847564 -761.847564 1432.107044
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 20.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.215123 0.896990 5.892521 -0.000496 0.001374 -0.001579
2 N 3.505071 1.997951 3.968736 0.001022 0.003541 -0.000710
3 O 4.330844 4.076820 3.347357 -0.001069 -0.005198 0.002593
4 C 1.600132 0.773904 2.363307 -0.001349 -0.000262 0.000928
5 C 0.769536 -1.604424 3.029648 0.003716 -0.000896 -0.001443
6 C -1.469493 -2.705613 1.758861 -0.003508 0.001208 0.000356
7 O -3.872709 -2.253898 3.201781 0.001937 0.000197 0.000311
8 C -1.610631 -1.763468 -0.875496 0.002369 0.000843 0.000213
9 O -3.120237 -3.046710 -2.592998 -0.001229 0.001274 -0.001459
10 C -1.986141 -5.245981 -3.640852 -0.000980 -0.000451 0.000905
11 C -0.642072 0.580486 -1.469036 -0.001199 0.000301 0.002243
12 C 0.854436 2.032056 0.159146 -0.002014 0.001401 -0.001115
13 H 1.618563 3.824695 -0.390388 0.000863 -0.002145 -0.000513
14 N -1.016963 1.597295 -4.023558 -0.000280 0.003043 -0.000173
15 O -1.787436 3.775454 -4.215751 0.000545 -0.003839 0.000482
16 O -0.501765 0.247403 -5.842381 0.000358 -0.000270 -0.000492
17 H 1.534282 -2.519059 4.679701 -0.000271 0.000231 0.000371
18 H -1.412924 -4.767073 1.811584 0.000995 0.000032 0.000234
19 H -4.211874 -0.472166 3.059386 -0.000403 -0.000478 -0.000838
20 H -3.379622 -6.083985 -4.902132 0.000223 0.000274 -0.000057
21 H -1.488753 -6.618102 -2.176135 0.000443 0.000030 -0.000274
22 H -0.293011 -4.753044 -4.714571 0.000327 -0.000212 0.000020
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 17.29 |
----------------------------------------
| WALL | 0.01 | 20.03 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -831.89823451 -5.7D-04 0.00573 0.00086 0.06815 0.23472 1602.8
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 1.23166 -0.00211
2 Stretch 2 3 1.22852 -0.00573
3 Stretch 2 4 1.46883 -0.00032
4 Stretch 4 5 1.37894 -0.00158
5 Stretch 4 12 1.39980 0.00059
6 Stretch 5 6 1.48177 0.00001
7 Stretch 5 17 1.07725 0.00009
8 Stretch 6 7 1.50248 -0.00161
9 Stretch 6 8 1.48240 -0.00017
10 Stretch 6 18 1.09164 0.00000
11 Stretch 7 19 0.96274 -0.00033
12 Stretch 8 9 1.38756 0.00081
13 Stretch 8 11 1.37835 -0.00188
14 Stretch 9 10 1.42200 0.00007
15 Stretch 10 20 1.08898 -0.00023
16 Stretch 10 21 1.09420 -0.00011
17 Stretch 10 22 1.09254 0.00021
18 Stretch 11 12 1.39983 -0.00130
19 Stretch 11 14 1.46841 -0.00030
20 Stretch 12 13 1.07143 -0.00143
21 Stretch 14 15 1.22684 -0.00383
22 Stretch 14 16 1.22921 0.00062
23 Bend 1 2 3 122.43136 -0.00075
24 Bend 1 2 4 118.60934 -0.00024
25 Bend 2 4 5 118.25129 -0.00091
26 Bend 2 4 12 117.75318 0.00096
27 Bend 3 2 4 118.95930 0.00100
28 Bend 4 5 6 119.85142 -0.00046
29 Bend 4 5 17 119.84129 0.00020
30 Bend 4 12 11 114.28982 -0.00012
31 Bend 4 12 13 122.74355 0.00004
32 Bend 5 4 12 123.87074 -0.00007
33 Bend 5 6 7 112.55717 0.00008
34 Bend 5 6 8 109.56067 -0.00019
35 Bend 5 6 18 111.06706 -0.00034
36 Bend 6 5 17 119.44270 0.00020
37 Bend 6 7 19 105.89209 -0.00007
38 Bend 6 8 9 118.71034 0.00051
39 Bend 6 8 11 119.88154 0.00017
40 Bend 7 6 8 112.44262 0.00013
41 Bend 7 6 18 99.74164 0.00010
42 Bend 8 6 18 111.19241 0.00024
43 Bend 8 9 10 114.39182 -0.00025
44 Bend 8 11 12 124.32678 0.00053
45 Bend 8 11 14 119.29369 -0.00074
46 Bend 9 8 11 120.34628 -0.00070
47 Bend 9 10 20 106.64828 -0.00004
48 Bend 9 10 21 111.61669 0.00025
49 Bend 9 10 22 110.70124 0.00007
50 Bend 11 12 13 122.16042 0.00000
51 Bend 11 14 15 117.74140 -0.00013
52 Bend 11 14 16 118.54916 0.00007
53 Bend 12 11 14 116.23007 0.00020
54 Bend 15 14 16 123.69533 0.00006
55 Bend 20 10 21 109.07602 0.00009
56 Bend 20 10 22 109.49896 -0.00008
57 Bend 21 10 22 109.24239 -0.00029
58 Torsion 1 2 4 5 -2.65955 -0.00016
59 Torsion 1 2 4 12 -178.75748 0.00000
60 Torsion 2 4 5 6 168.65547 -0.00027
61 Torsion 2 4 5 17 -0.64296 0.00007
62 Torsion 2 4 12 11 170.13126 0.00002
63 Torsion 2 4 12 13 0.22199 0.00051
64 Torsion 3 2 4 5 177.34684 -0.00018
65 Torsion 3 2 4 12 1.24891 -0.00001
66 Torsion 4 5 6 7 -94.55419 0.00014
67 Torsion 4 5 6 8 31.34009 0.00023
68 Torsion 4 5 6 18 154.56929 0.00017
69 Torsion 4 12 11 8 8.20177 0.00012
70 Torsion 4 12 11 14 -167.30848 0.00037
71 Torsion 5 4 12 11 -5.72855 0.00022
72 Torsion 5 4 12 13 -175.63781 0.00072
73 Torsion 5 6 7 19 69.87569 0.00038
74 Torsion 5 6 8 9 162.74448 0.00004
75 Torsion 5 6 8 11 -28.99464 -0.00018
76 Torsion 6 5 4 12 -15.50394 -0.00041
77 Torsion 6 8 9 10 -80.76427 0.00029
78 Torsion 6 8 11 12 10.64944 -0.00009
79 Torsion 6 8 11 14 -173.96879 -0.00030
80 Torsion 7 6 5 17 74.78701 -0.00021
81 Torsion 7 6 8 9 -71.29576 0.00010
82 Torsion 7 6 8 11 96.96512 -0.00012
83 Torsion 8 6 5 17 -159.31871 -0.00011
84 Torsion 8 6 7 19 -54.44457 0.00046
85 Torsion 8 9 10 20 178.52988 0.00014
86 Torsion 8 9 10 21 59.48966 -0.00009
87 Torsion 8 9 10 22 -62.42871 0.00006
88 Torsion 8 11 12 13 178.17680 -0.00036
89 Torsion 8 11 14 15 131.65438 -0.00033
90 Torsion 8 11 14 16 -49.66091 -0.00004
91 Torsion 9 8 6 18 39.58934 0.00045
92 Torsion 9 8 11 12 178.71611 -0.00017
93 Torsion 9 8 11 14 -5.90211 -0.00038
94 Torsion 10 9 8 11 111.03100 0.00041
95 Torsion 11 8 6 18 -152.14978 0.00023
96 Torsion 12 4 5 17 175.19763 -0.00006
97 Torsion 12 11 14 15 -52.59662 -0.00050
98 Torsion 12 11 14 16 126.08809 -0.00022
99 Torsion 13 12 11 14 2.66655 -0.00012
100 Torsion 17 5 6 18 -36.08951 -0.00018
101 Torsion 18 6 7 19 -172.33340 0.00007
Restricting large step in mode 1 eval= 8.1D-04 step= 3.5D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.53410E-07
Largest S eigenvalue : 6.74177E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.53D-07 1.44D-06 2.26D-06 5.62D-06 6.74D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1528.3
Time prior to 1st pass: 1528.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8960725216 -1.86D+03 4.66D-04 1.40D-02 1538.0
d= 0,ls=0.0,diis 2 -831.8984403201 -2.37D-03 6.88D-05 2.45D-04 1547.8
d= 0,ls=0.0,diis 3 -831.8984072335 3.31D-05 4.23D-05 7.23D-04 1557.5
d= 0,ls=0.0,diis 4 -831.8984715959 -6.44D-05 1.52D-05 8.74D-05 1567.3
d= 0,ls=0.0,diis 5 -831.8984771447 -5.55D-06 8.11D-06 2.92D-05 1577.1
d= 0,ls=0.0,diis 6 -831.8984799979 -2.85D-06 2.43D-06 1.43D-06 1586.9
d= 0,ls=0.0,diis 7 -831.8984801211 -1.23D-07 8.74D-07 2.64D-07 1596.6
Total DFT energy = -831.898480121128
One electron energy = -3195.170486430655
Coulomb energy = 1441.100521684167
Exchange-Corr. energy = -106.111201130712
Nuclear repulsion energy = 1028.282685756072
Numeric. integr. density = 112.000035004339
Total iterative time = 68.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004021D+01
MO Center= 3.9D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565192 5 C s 118 0.452651 5 C s
Vector 16 Occ=2.000000D+00 E=-1.112350D+00
MO Center= -5.8D-01, 9.5D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389626 14 N s 422 0.269638 16 O s
393 0.267750 15 O s 368 0.166000 14 N s
426 0.156541 16 O s 397 0.153236 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102367D+00
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390442 2 N s 64 0.268505 3 O s
6 0.266943 1 O s 10 0.156671 1 O s
68 0.156878 3 O s 39 0.150312 2 N s
Vector 18 Occ=2.000000D+00 E=-9.405426D-01
MO Center= -9.4D-01, -8.2D-02, -2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.317269 9 O s 393 -0.284948 15 O s
422 0.267446 16 O s 242 0.204941 9 O s
397 -0.193604 15 O s 426 0.173981 16 O s
Vector 19 Occ=2.000000D+00 E=-9.341608D-01
MO Center= -1.1D+00, -6.0D-01, -1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.384658 9 O s 242 0.248658 9 O s
422 -0.242170 16 O s 393 0.221218 15 O s
426 -0.176624 16 O s 397 0.154005 15 O s
Vector 20 Occ=2.000000D+00 E=-9.270443D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358016 1 O s 64 -0.356823 3 O s
10 0.264814 1 O s 68 -0.264090 3 O s
37 -0.162119 2 N py
Vector 21 Occ=2.000000D+00 E=-8.719885D-01
MO Center= -1.9D+00, -1.0D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503037 7 O s 184 0.348138 7 O s
176 -0.170740 7 O s 151 0.168035 6 C s
Vector 22 Occ=2.000000D+00 E=-7.486842D-01
MO Center= 1.1D-01, 2.2D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.256188 11 C s 93 0.238210 4 C s
325 0.212144 12 C s
Vector 23 Occ=2.000000D+00 E=-6.934200D-01
MO Center= 3.6D-01, 4.1D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.252036 4 C s 296 -0.237879 11 C s
372 0.160127 14 N s
Vector 24 Occ=2.000000D+00 E=-6.418255D-01
MO Center= -3.9D-01, -6.4D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267752 6 C s 209 0.204701 8 C s
122 0.167049 5 C s
Vector 25 Occ=2.000000D+00 E=-6.003333D-01
MO Center= -5.0D-01, -1.6D+00, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354697 10 C s
Vector 26 Occ=2.000000D+00 E=-5.754322D-01
MO Center= 1.1D-01, 3.9D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287549 12 C s 364 -0.222323 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361671D-01
MO Center= 4.5D-02, -7.1D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.219109 5 C s 209 -0.205735 8 C s
35 -0.194667 2 N s 267 -0.192338 10 C s
238 0.163102 9 O s
Vector 28 Occ=2.000000D+00 E=-5.018728D-01
MO Center= -4.2D-01, -4.3D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246586 6 C s 325 0.168860 12 C s
Vector 29 Occ=2.000000D+00 E=-4.600906D-01
MO Center= 2.1D-02, 5.4D-01, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.214998 16 O s 422 -0.201400 16 O s
364 0.199917 14 N s 397 -0.177427 15 O s
393 -0.173135 15 O s
Vector 30 Occ=2.000000D+00 E=-4.453398D-01
MO Center= 9.8D-01, 7.8D-01, 7.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.197451 1 O s 68 0.183454 3 O s
6 0.181139 1 O s 35 -0.167010 2 N s
64 0.167489 3 O s
Vector 31 Occ=2.000000D+00 E=-4.198885D-01
MO Center= -4.7D-01, 3.8D-01, -1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.251615 14 N px 361 0.166267 14 N px
369 0.156278 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088015D-01
MO Center= 1.9D+00, 1.1D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.242643 2 N px 38 -0.178573 2 N pz
32 0.159142 2 N px 40 0.154839 2 N px
Vector 33 Occ=2.000000D+00 E=-4.043463D-01
MO Center= -5.8D-01, 4.9D-01, -2.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.213842 15 O s 426 -0.214850 16 O s
395 0.182157 15 O py 393 0.174208 15 O s
422 -0.174352 16 O s 425 0.173235 16 O pz
366 -0.154554 14 N py
Vector 34 Occ=2.000000D+00 E=-4.023737D-01
MO Center= -1.7D-01, -2.2D-01, -6.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.126354 3 O s 241 -0.123674 9 O pz
240 -0.122807 9 O py 397 -0.123132 15 O s
366 0.122100 14 N py 64 0.116028 3 O s
Vector 35 Occ=2.000000D+00 E=-3.932587D-01
MO Center= 1.7D+00, 1.0D+00, 1.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.237670 1 O s 68 -0.214744 3 O s
6 0.191000 1 O s 9 0.176727 1 O pz
37 0.172653 2 N py 64 -0.171586 3 O s
66 -0.169448 3 O py 38 -0.160406 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.830334D-01
MO Center= -5.9D-02, -3.3D-01, 2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.175978 4 C s
Vector 37 Occ=2.000000D+00 E=-3.676428D-01
MO Center= -9.2D-01, -5.3D-01, 5.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.201428 7 O py
Vector 38 Occ=2.000000D+00 E=-3.538813D-01
MO Center= -8.5D-01, -1.6D+00, -9.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.173970 10 C py 239 0.161197 9 O px
Vector 39 Occ=2.000000D+00 E=-3.491160D-01
MO Center= -8.1D-01, -1.4D+00, -8.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.183136 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.208695D-01
MO Center= -3.7D-01, -1.1D+00, -4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 -0.129218 22 H s 328 0.122595 12 C pz
298 -0.119550 11 C py 270 0.117529 10 C pz
Vector 41 Occ=2.000000D+00 E=-3.052966D-01
MO Center= -9.2D-01, -1.5D+00, 3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.186010 6 C py 181 0.177022 7 O px
Vector 42 Occ=2.000000D+00 E=-3.004743D-01
MO Center= -1.1D-01, -1.6D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.155009 12 C py
Vector 43 Occ=2.000000D+00 E=-2.647951D-01
MO Center= 6.1D-02, -4.9D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.172080 17 H s 125 0.168277 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.456522D-01
MO Center= -1.2D+00, -1.7D+00, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.222410 9 O px 243 0.192362 9 O px
477 0.155007 20 H s 235 0.153318 9 O px
268 -0.151565 10 C px
Vector 45 Occ=2.000000D+00 E=-2.340440D-01
MO Center= -1.1D+00, -1.0D+00, 7.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.192399 7 O py 184 -0.178348 7 O s
Vector 46 Occ=2.000000D+00 E=-2.216201D-01
MO Center= -3.7D-01, 1.5D-01, 5.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.142146 11 C px 326 0.133522 12 C px
Vector 47 Occ=2.000000D+00 E=-2.041468D-01
MO Center= -5.6D-01, 7.8D-01, -2.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.251916 15 O px 398 0.225883 15 O px
423 -0.217676 16 O px 427 -0.197327 16 O px
307 0.173446 11 C pz 390 0.173741 15 O px
424 -0.165204 16 O py 428 -0.156698 16 O py
Vector 48 Occ=2.000000D+00 E=-1.989172D-01
MO Center= -2.0D-01, 6.8D-01, -1.6D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.204065 16 O px 427 0.188989 16 O px
372 -0.186174 14 N s 425 0.179906 16 O pz
307 -0.176978 11 C pz 429 0.158718 16 O pz
396 0.155342 15 O pz
Vector 49 Occ=2.000000D+00 E=-1.948985D-01
MO Center= 2.2D+00, 1.3D+00, 2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.246041 3 O px 69 0.224462 3 O px
7 -0.211380 1 O px 11 -0.193289 1 O px
9 0.174829 1 O pz 61 0.169259 3 O px
13 0.156869 1 O pz 220 -0.150901 8 C pz
Vector 50 Occ=2.000000D+00 E=-1.920237D-01
MO Center= 1.4D+00, 1.2D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.204743 3 O pz 71 0.195693 3 O pz
7 0.177786 1 O px 43 0.167421 2 N s
11 0.160431 1 O px 65 0.152861 3 O px
Vector 51 Occ=2.000000D+00 E=-1.843435D-01
MO Center= -3.9D-01, 8.0D-01, -1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.277467 15 O pz 400 0.262290 15 O pz
424 0.236988 16 O py 428 0.209061 16 O py
392 0.191892 15 O pz 420 0.165497 16 O py
Vector 52 Occ=2.000000D+00 E=-1.722923D-01
MO Center= 1.8D+00, 9.8D-01, 2.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.266434 1 O py 67 -0.247571 3 O pz
12 0.242492 1 O py 71 -0.226768 3 O pz
131 -0.193529 5 C px 4 0.186189 1 O py
132 -0.186223 5 C py 7 0.179114 1 O px
11 0.172716 1 O px 63 -0.172204 3 O pz
Vector 53 Occ=2.000000D+00 E=-1.702021D-01
MO Center= -1.3D+00, -1.2D+00, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.195120 9 O pz 245 0.187470 9 O pz
183 0.181248 7 O pz 187 0.172064 7 O pz
240 -0.158084 9 O py 181 0.156243 7 O px
244 -0.152750 9 O py
Vector 54 Occ=2.000000D+00 E=-1.492949D-01
MO Center= -1.1D+00, -1.0D+00, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.221091 7 O pz 187 0.215962 7 O pz
241 -0.188703 9 O pz 245 -0.187623 9 O pz
179 0.154194 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.290972D-01
MO Center= -1.9D-01, -8.8D-02, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.176690 11 C px
Vector 56 Occ=2.000000D+00 E=-4.713353D-02
MO Center= -1.7D-01, -3.6D-01, 4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.176835 8 C px 326 -0.176589 12 C px
330 -0.174775 12 C px 214 0.166655 8 C px
372 -0.159902 14 N s
Vector 57 Occ=0.000000D+00 E= 3.381726D-02
MO Center= 1.5D+00, 7.6D-01, 1.8D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.263801 2 N px 161 -0.254135 6 C py
36 0.226752 2 N px 307 0.205905 11 C pz
42 -0.193620 2 N pz 220 -0.189701 8 C pz
131 -0.187983 5 C px 69 -0.177424 3 O px
305 0.170855 11 C px 11 -0.169087 1 O px
Vector 58 Occ=0.000000D+00 E= 3.686573D-02
MO Center= -4.6D-01, 8.6D-01, -2.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.388817 14 N px 365 0.327887 14 N px
220 -0.312463 8 C pz 352 -0.287372 13 H s
427 -0.253609 16 O px 398 -0.249342 15 O px
373 0.236223 14 N px 130 0.233228 5 C s
218 0.225806 8 C px 423 -0.221750 16 O px
Vector 59 Occ=0.000000D+00 E= 8.235526D-02
MO Center= -9.2D-01, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.152994 10 C s 479 -2.032179 20 H s
489 -1.846155 21 H s 219 1.440334 8 C py
220 1.226725 8 C pz 499 -1.200121 22 H s
161 -1.112929 6 C py 271 0.838627 10 C s
246 -0.784753 9 O s 449 -0.780512 17 H s
Vector 60 Occ=0.000000D+00 E= 1.037143D-01
MO Center= -3.6D-01, -2.3D+00, 9.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.476919 17 H s 459 2.731953 18 H s
479 -2.592825 20 H s 133 -2.528808 5 C pz
161 2.308329 6 C py 102 1.717436 4 C px
275 1.544327 10 C s 131 -1.508054 5 C px
43 -1.410219 2 N s 130 -1.357055 5 C s
Vector 61 Occ=0.000000D+00 E= 1.099293D-01
MO Center= -1.7D+00, -5.2D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.807326 6 C py 352 -2.610317 13 H s
479 -2.398351 20 H s 489 2.274269 21 H s
459 1.990619 18 H s 469 -1.825152 19 H s
335 1.710743 12 C py 275 -1.315060 10 C s
336 -1.220336 12 C pz 278 -1.175174 10 C pz
Vector 62 Occ=0.000000D+00 E= 1.178434D-01
MO Center= 5.0D-02, -1.3D+00, -1.6D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.235596 8 C py 352 -4.219370 13 H s
275 4.189932 10 C s 335 3.872604 12 C py
217 -3.635228 8 C s 499 -3.328862 22 H s
459 2.974782 18 H s 479 2.832759 20 H s
103 -2.704078 4 C py 162 -2.593175 6 C pz
Vector 63 Occ=0.000000D+00 E= 1.270523D-01
MO Center= -7.1D-01, -7.6D-01, 4.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.492293 17 H s 275 3.345354 10 C s
479 3.168806 20 H s 352 2.790793 13 H s
217 -2.521567 8 C s 489 -2.487755 21 H s
133 -2.408485 5 C pz 131 -2.249248 5 C px
307 -2.202673 11 C pz 469 -1.935606 19 H s
Vector 64 Occ=0.000000D+00 E= 1.298152D-01
MO Center= 7.4D-01, -1.1D+00, 5.7D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 6.533262 17 H s 133 -4.947340 5 C pz
352 -4.773312 13 H s 335 3.568295 12 C py
459 -3.571101 18 H s 131 -3.520081 5 C px
161 -3.048224 6 C py 499 2.433386 22 H s
219 2.334067 8 C py 104 1.857519 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.372447D-01
MO Center= -2.8D-01, -3.9D-01, -3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.801990 6 C py 459 1.627705 18 H s
372 -1.603394 14 N s 219 -1.431987 8 C py
479 -1.419751 20 H s 307 -1.344133 11 C pz
275 1.306077 10 C s 104 -1.203119 4 C pz
335 -0.924796 12 C py 306 0.854682 11 C py
Vector 66 Occ=0.000000D+00 E= 1.394575D-01
MO Center= 3.3D-02, -1.8D+00, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.159091 18 H s 161 4.059771 6 C py
307 -3.538731 11 C pz 489 -3.472795 21 H s
220 2.898322 8 C pz 499 2.845864 22 H s
104 -2.672927 4 C pz 275 2.659937 10 C s
449 -2.561413 17 H s 131 2.230790 5 C px
Vector 67 Occ=0.000000D+00 E= 1.522865D-01
MO Center= 1.7D-01, -1.7D+00, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.332561 2 N s 459 5.064817 18 H s
104 -4.832952 4 C pz 219 -4.181556 8 C py
489 -3.647474 21 H s 130 -3.420165 5 C s
101 -3.330461 4 C s 131 3.058967 5 C px
133 3.066345 5 C pz 217 2.968143 8 C s
Vector 68 Occ=0.000000D+00 E= 1.643540D-01
MO Center= -7.2D-02, -2.3D-01, 1.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.526555 18 H s 43 -4.235686 2 N s
489 -3.917910 21 H s 449 -3.801303 17 H s
102 3.567240 4 C px 161 3.551291 6 C py
307 3.497288 11 C pz 104 3.431802 4 C pz
372 2.379195 14 N s 499 2.367104 22 H s
Vector 69 Occ=0.000000D+00 E= 1.767323D-01
MO Center= -1.4D-01, -1.9D+00, -6.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.290489 18 H s 489 -4.256756 21 H s
161 3.519959 6 C py 449 -3.418580 17 H s
479 3.306216 20 H s 276 2.747752 10 C px
499 -2.163248 22 H s 159 -2.108839 6 C s
133 1.914713 5 C pz 275 1.902649 10 C s
Vector 70 Occ=0.000000D+00 E= 1.817970D-01
MO Center= -3.1D-01, -1.1D+00, -4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 3.459990 14 N s 161 -3.128214 6 C py
307 2.521578 11 C pz 449 -2.367672 17 H s
160 2.321220 6 C px 278 -2.242799 10 C pz
133 1.965818 5 C pz 489 1.793710 21 H s
188 1.693059 7 O s 430 -1.676776 16 O s
Vector 71 Occ=0.000000D+00 E= 1.875693D-01
MO Center= 1.2D-01, -3.0D-02, -8.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.696184 6 C py 307 -7.304202 11 C pz
459 7.080044 18 H s 219 -5.681387 8 C py
217 5.499599 8 C s 372 -5.216980 14 N s
103 4.948338 4 C py 159 3.592139 6 C s
352 -3.509774 13 H s 43 -3.325136 2 N s
Vector 72 Occ=0.000000D+00 E= 1.909647D-01
MO Center= -8.0D-02, -1.4D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.496374 10 C s 220 3.884525 8 C pz
161 -3.362439 6 C py 131 3.010985 5 C px
336 -2.846841 12 C pz 102 -2.809757 4 C px
459 -2.766125 18 H s 217 2.530502 8 C s
132 2.303513 5 C py 306 -2.296799 11 C py
Vector 73 Occ=0.000000D+00 E= 1.977665D-01
MO Center= -5.6D-01, 4.1D-01, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.275025 2 N s 275 -4.573867 10 C s
372 4.518016 14 N s 220 -3.994563 8 C pz
307 3.843096 11 C pz 72 -2.698711 3 O s
14 -2.635071 1 O s 489 2.630707 21 H s
304 -2.217446 11 C s 103 -2.184266 4 C py
Vector 74 Occ=0.000000D+00 E= 2.006693D-01
MO Center= 4.2D-02, -2.4D+00, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.345065 10 C s 219 7.949067 8 C py
161 -6.852055 6 C py 459 -6.435228 18 H s
217 -4.103001 8 C s 220 3.790762 8 C pz
103 -3.742111 4 C py 499 -3.674084 22 H s
43 2.715087 2 N s 130 2.625179 5 C s
Vector 75 Occ=0.000000D+00 E= 2.014045D-01
MO Center= -1.3D+00, -1.1D+00, -7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.534784 8 C pz 489 5.377110 21 H s
277 3.943163 10 C py 130 -3.736588 5 C s
162 3.676475 6 C pz 43 -3.386785 2 N s
101 -3.282217 4 C s 372 2.944155 14 N s
103 2.637149 4 C py 246 2.645520 9 O s
Vector 76 Occ=0.000000D+00 E= 2.127984D-01
MO Center= -5.6D-01, -1.2D+00, 9.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.968300 6 C pz 459 -5.483066 18 H s
217 5.167212 8 C s 275 -4.067047 10 C s
43 3.766718 2 N s 306 -3.496933 11 C py
102 -3.354920 4 C px 161 -3.355798 6 C py
159 3.303730 6 C s 131 3.164221 5 C px
Vector 77 Occ=0.000000D+00 E= 2.134600D-01
MO Center= -6.1D-01, -1.1D+00, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 5.224718 20 H s 219 5.117229 8 C py
401 -4.983223 15 O s 217 -4.302738 8 C s
305 3.925325 11 C px 278 3.874816 10 C pz
372 3.796005 14 N s 374 3.753735 14 N py
103 -3.103061 4 C py 159 -3.053096 6 C s
Vector 78 Occ=0.000000D+00 E= 2.193604D-01
MO Center= -3.5D-01, -1.0D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.960720 10 C s 499 -4.120220 22 H s
401 -4.067882 15 O s 133 -3.460626 5 C pz
374 2.875048 14 N py 430 2.881496 16 O s
449 2.872524 17 H s 102 2.554653 4 C px
132 2.450220 5 C py 162 2.406318 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.257465D-01
MO Center= -1.5D-01, -4.1D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.907421 14 N s 307 8.454701 11 C pz
104 6.348193 4 C pz 220 -5.741408 8 C pz
160 -5.639617 6 C px 275 -5.617383 10 C s
43 -5.413939 2 N s 401 -4.296133 15 O s
489 3.931418 21 H s 219 -3.872411 8 C py
Vector 80 Occ=0.000000D+00 E= 2.292119D-01
MO Center= 4.9D-01, -2.9D-01, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.958794 10 C s 219 11.805193 8 C py
217 -10.691329 8 C s 335 9.191781 12 C py
131 -8.863728 5 C px 352 -7.620757 13 H s
133 -7.304925 5 C pz 162 -6.603939 6 C pz
103 -6.052463 4 C py 159 -6.065394 6 C s
Vector 81 Occ=0.000000D+00 E= 2.313361D-01
MO Center= 4.4D-02, -9.6D-01, 5.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.984201 5 C py 220 4.901623 8 C pz
161 -4.721685 6 C py 275 -4.619558 10 C s
14 -4.478254 1 O s 43 3.744507 2 N s
372 -3.234449 14 N s 479 2.875174 20 H s
104 -2.682669 4 C pz 459 -2.586160 18 H s
Vector 82 Occ=0.000000D+00 E= 2.370046D-01
MO Center= -2.6D-01, 3.4D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 6.566721 11 C px 104 6.281560 4 C pz
352 6.097795 13 H s 335 -5.896379 12 C py
217 -5.543286 8 C s 218 -5.509686 8 C px
275 4.655877 10 C s 43 -4.355816 2 N s
132 -4.363395 5 C py 162 -4.283811 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.384593D-01
MO Center= -3.8D-02, -1.0D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.407771 2 N s 218 5.524131 8 C px
220 5.434356 8 C pz 131 4.827932 5 C px
161 4.746117 6 C py 102 -4.528368 4 C px
72 -3.893218 3 O s 104 -3.764452 4 C pz
14 -3.652378 1 O s 305 -3.285793 11 C px
Vector 84 Occ=0.000000D+00 E= 2.440328D-01
MO Center= -3.2D-01, -1.2D+00, -1.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.799331 8 C s 219 -7.926527 8 C py
275 -7.153249 10 C s 103 6.903597 4 C py
160 6.848262 6 C px 131 6.739780 5 C px
459 6.030255 18 H s 449 -5.911686 17 H s
336 -5.235726 12 C pz 306 -4.809041 11 C py
Vector 85 Occ=0.000000D+00 E= 2.477100D-01
MO Center= -7.5D-01, -2.7D-01, -3.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.155872 6 C pz 130 -7.760342 5 C s
160 7.614740 6 C px 219 -6.695647 8 C py
132 5.900858 5 C py 335 -5.913797 12 C py
103 5.239525 4 C py 101 -5.059371 4 C s
217 4.967656 8 C s 352 4.991220 13 H s
Vector 86 Occ=0.000000D+00 E= 2.549851D-01
MO Center= 1.3D-01, -1.8D+00, 6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.977029 5 C pz 449 -9.276817 17 H s
275 7.656052 10 C s 459 7.339427 18 H s
43 6.744676 2 N s 104 -5.501358 4 C pz
161 4.655498 6 C py 131 4.400574 5 C px
430 3.668066 16 O s 14 -3.524290 1 O s
Vector 87 Occ=0.000000D+00 E= 2.605932D-01
MO Center= 1.6D-01, -1.8D-01, 7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.460574 6 C pz 217 9.573150 8 C s
220 8.449583 8 C pz 131 8.170675 5 C px
130 -7.518009 5 C s 132 6.770995 5 C py
101 -6.243843 4 C s 160 6.115673 6 C px
159 6.073176 6 C s 306 -5.278594 11 C py
Vector 88 Occ=0.000000D+00 E= 2.681329D-01
MO Center= -2.8D-01, 2.7D-02, -2.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -10.443788 5 C px 372 10.322131 14 N s
102 9.999819 4 C px 305 8.855646 11 C px
162 -7.494044 6 C pz 459 5.673909 18 H s
217 -5.499364 8 C s 218 -5.466508 8 C px
104 5.412402 4 C pz 307 5.307520 11 C pz
Vector 89 Occ=0.000000D+00 E= 2.712970D-01
MO Center= -1.7D-01, -6.7D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 8.677434 11 C pz 372 7.745648 14 N s
489 -6.696898 21 H s 131 6.584136 5 C px
132 6.457783 5 C py 430 -6.458581 16 O s
336 -6.362120 12 C pz 162 6.172405 6 C pz
459 5.497256 18 H s 160 5.386821 6 C px
Vector 90 Occ=0.000000D+00 E= 2.742491D-01
MO Center= 3.6D-03, -3.4D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 8.987096 11 C pz 459 -7.377135 18 H s
336 -6.973110 12 C pz 162 6.501531 6 C pz
133 -5.881834 5 C pz 104 5.816878 4 C pz
161 -5.013802 6 C py 372 3.917789 14 N s
220 -3.573788 8 C pz 449 2.752695 17 H s
Vector 91 Occ=0.000000D+00 E= 2.810017D-01
MO Center= 5.1D-02, -1.2D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.622356 8 C pz 104 -11.171607 4 C pz
131 11.188573 5 C px 43 10.953009 2 N s
307 -10.693197 11 C pz 217 10.014622 8 C s
132 8.692921 5 C py 162 8.575497 6 C pz
372 -8.617304 14 N s 160 8.208993 6 C px
Vector 92 Occ=0.000000D+00 E= 2.851909D-01
MO Center= 2.9D-01, 8.2D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.160572 14 N s 401 -7.882823 15 O s
14 -7.551901 1 O s 45 -7.391343 2 N py
307 6.348113 11 C pz 132 -6.100789 5 C py
72 5.761894 3 O s 374 5.717054 14 N py
46 5.209883 2 N pz 336 4.776215 12 C pz
Vector 93 Occ=0.000000D+00 E= 2.886503D-01
MO Center= 2.3D-01, -2.0D-01, 8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.424347 8 C s 131 18.653132 5 C px
132 18.242420 5 C py 162 17.193865 6 C pz
220 16.702429 8 C pz 160 15.925906 6 C px
130 -15.320425 5 C s 101 -13.576989 4 C s
307 -12.305012 11 C pz 104 -11.688814 4 C pz
Vector 94 Occ=0.000000D+00 E= 2.905440D-01
MO Center= 3.7D-01, 1.5D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.836183 2 N s 306 -8.256922 11 C py
132 7.682080 5 C py 161 -7.261159 6 C py
72 -6.797776 3 O s 102 -6.346151 4 C px
219 5.978645 8 C py 220 5.977158 8 C pz
335 5.959933 12 C py 160 5.244269 6 C px
Vector 95 Occ=0.000000D+00 E= 2.974199D-01
MO Center= -5.1D-01, -5.9D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.483114 11 C pz 372 11.577053 14 N s
220 -10.654501 8 C pz 161 -10.525004 6 C py
103 -8.652226 4 C py 217 -7.145405 8 C s
219 7.153014 8 C py 104 6.563266 4 C pz
45 6.409156 2 N py 159 -5.862502 6 C s
Vector 96 Occ=0.000000D+00 E= 3.005728D-01
MO Center= 1.4D-01, -3.1D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.563666 2 N s 220 -9.130437 8 C pz
102 -7.556510 4 C px 104 -6.891649 4 C pz
14 -6.715127 1 O s 219 -6.141795 8 C py
103 -5.532946 4 C py 275 -5.370577 10 C s
217 -5.127934 8 C s 336 4.654715 12 C pz
Vector 97 Occ=0.000000D+00 E= 3.047840D-01
MO Center= 1.5D-01, -9.3D-02, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 15.770034 8 C py 131 -12.954276 5 C px
43 -12.787597 2 N s 104 11.387095 4 C pz
162 -10.031853 6 C pz 217 -10.027778 8 C s
102 9.425475 4 C px 132 -6.908222 5 C py
101 6.662696 4 C s 130 6.539827 5 C s
Vector 98 Occ=0.000000D+00 E= 3.138317D-01
MO Center= -1.1D-01, -6.0D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.327679 14 N s 307 10.953049 11 C pz
131 6.390747 5 C px 275 5.952344 10 C s
306 -5.406448 11 C py 130 -5.197585 5 C s
162 5.166913 6 C pz 336 -4.988069 12 C pz
101 -3.368196 4 C s 401 -3.324720 15 O s
Vector 99 Occ=0.000000D+00 E= 3.228853D-01
MO Center= 4.1D-01, 3.1D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.597567 2 N s 162 6.445203 6 C pz
132 5.278177 5 C py 130 -4.922047 5 C s
459 -4.832116 18 H s 160 4.791431 6 C px
336 -4.811002 12 C pz 161 -4.157172 6 C py
217 4.085649 8 C s 104 -3.946303 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.340278D-01
MO Center= 6.7D-01, 2.8D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.779307 2 N s 220 -9.690348 8 C pz
275 -8.038965 10 C s 104 -5.012184 4 C pz
102 -4.086485 4 C px 103 -4.015031 4 C py
219 -3.737040 8 C py 307 3.698455 11 C pz
159 -3.383191 6 C s 271 -3.259978 10 C s
Vector 101 Occ=0.000000D+00 E= 3.352461D-01
MO Center= -7.6D-01, -3.1D-01, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.021398 14 N s 307 13.374004 11 C pz
220 -8.806655 8 C pz 275 -6.310054 10 C s
336 -6.059329 12 C pz 104 5.692072 4 C pz
430 -5.198646 16 O s 374 -4.257061 14 N py
459 3.623490 18 H s 489 -3.494619 21 H s
Vector 102 Occ=0.000000D+00 E= 3.408414D-01
MO Center= 5.3D-01, -5.1D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.994356 8 C s 219 -20.959355 8 C py
162 15.824170 6 C pz 131 14.932566 5 C px
103 14.557359 4 C py 43 -13.584108 2 N s
160 13.394095 6 C px 132 11.156580 5 C py
130 -11.054673 5 C s 161 9.913786 6 C py
Vector 103 Occ=0.000000D+00 E= 3.459466D-01
MO Center= -6.1D-01, -1.1D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.204461 14 N s 220 5.779354 8 C pz
401 -3.678093 15 O s 161 3.509734 6 C py
130 -3.090952 5 C s 97 -2.825241 4 C s
213 -2.690884 8 C s 300 -2.514573 11 C s
43 2.490974 2 N s 104 -2.384447 4 C pz
Vector 104 Occ=0.000000D+00 E= 3.514423D-01
MO Center= -4.1D-01, -3.3D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.189404 11 C pz 275 -7.410619 10 C s
372 7.216904 14 N s 220 -7.039906 8 C pz
104 6.816032 4 C pz 336 -6.585713 12 C pz
306 -5.196332 11 C py 103 4.183857 4 C py
133 -3.975946 5 C pz 132 -3.945888 5 C py
Vector 105 Occ=0.000000D+00 E= 3.609201D-01
MO Center= -3.9D-01, -9.2D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.285352 8 C pz 275 11.802823 10 C s
101 -7.982659 4 C s 130 -7.819643 5 C s
307 -7.499145 11 C pz 131 7.041050 5 C px
132 6.764164 5 C py 162 6.620919 6 C pz
160 6.254104 6 C px 43 5.717304 2 N s
Vector 106 Occ=0.000000D+00 E= 3.676618D-01
MO Center= -1.1D-01, 1.5D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.986645 14 N s 104 -6.763562 4 C pz
131 5.344139 5 C px 132 5.152351 5 C py
133 4.858602 5 C pz 130 -4.750876 5 C s
305 -4.339984 11 C px 220 4.122145 8 C pz
160 4.072903 6 C px 306 -4.091072 11 C py
Vector 107 Occ=0.000000D+00 E= 3.716463D-01
MO Center= 2.4D-01, -4.8D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.664733 8 C s 220 14.863675 8 C pz
131 13.647108 5 C px 372 -12.141013 14 N s
132 11.688226 5 C py 101 -10.442495 4 C s
162 10.005233 6 C pz 159 9.321826 6 C s
103 9.141435 4 C py 130 -8.972174 5 C s
Vector 108 Occ=0.000000D+00 E= 3.770572D-01
MO Center= 2.0D-01, -9.6D-02, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.480303 11 C pz 372 8.942552 14 N s
133 6.971596 5 C pz 336 -6.215325 12 C pz
449 -5.511393 17 H s 131 4.245896 5 C px
334 -3.699792 12 C px 126 3.315531 5 C s
275 -3.267361 10 C s 374 -3.251965 14 N py
Vector 109 Occ=0.000000D+00 E= 3.835294D-01
MO Center= 5.0D-01, -4.2D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 17.322402 5 C px 220 14.875963 8 C pz
217 13.219366 8 C s 132 11.846633 5 C py
162 11.058093 6 C pz 160 9.489986 6 C px
101 -8.654830 4 C s 133 8.349850 5 C pz
104 -8.207650 4 C pz 130 -8.202878 5 C s
Vector 110 Occ=0.000000D+00 E= 3.870282D-01
MO Center= 1.9D-01, 1.6D-01, 9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.787155 10 C s 219 5.060197 8 C py
161 -4.859177 6 C py 401 -3.956315 15 O s
335 3.895778 12 C py 374 3.641478 14 N py
372 3.559768 14 N s 459 -3.387328 18 H s
336 3.217302 12 C pz 43 -3.147862 2 N s
Vector 111 Occ=0.000000D+00 E= 3.946050D-01
MO Center= -2.4D-02, -3.3D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.156611 10 C s 217 -6.314973 8 C s
219 5.322295 8 C py 132 -4.901738 5 C py
159 -3.638660 6 C s 155 -3.558323 6 C s
131 -3.489452 5 C px 459 3.165697 18 H s
489 -3.100418 21 H s 306 3.061530 11 C py
Vector 112 Occ=0.000000D+00 E= 3.970702D-01
MO Center= -2.4D-01, -7.5D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 23.066815 10 C s 219 15.882776 8 C py
220 10.313294 8 C pz 305 8.170457 11 C px
161 -7.368753 6 C py 218 -4.846221 8 C px
217 -4.637851 8 C s 277 4.659763 10 C py
132 4.172415 5 C py 278 4.041372 10 C pz
Vector 113 Occ=0.000000D+00 E= 4.004895D-01
MO Center= 1.8D-01, 2.5D-03, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.674709 6 C py 104 -8.655034 4 C pz
220 7.420334 8 C pz 130 -6.785528 5 C s
101 -6.717169 4 C s 459 6.515742 18 H s
14 -6.007162 1 O s 46 5.952018 2 N pz
219 -5.866262 8 C py 131 5.541457 5 C px
Vector 114 Occ=0.000000D+00 E= 4.032111D-01
MO Center= 1.1D-01, 9.2D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.807252 8 C pz 130 -13.606271 5 C s
162 11.627420 6 C pz 335 -11.387544 12 C py
219 -11.070396 8 C py 217 10.591830 8 C s
131 10.513838 5 C px 101 -10.216615 4 C s
334 -10.253679 12 C px 103 10.088058 4 C py
Vector 115 Occ=0.000000D+00 E= 4.104026D-01
MO Center= -8.3D-01, -7.8D-01, -8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.000074 8 C pz 217 12.748905 8 C s
307 -11.932351 11 C pz 160 11.017134 6 C px
162 10.863650 6 C pz 104 -9.000652 4 C pz
132 8.925203 5 C py 130 -8.870153 5 C s
101 -8.425298 4 C s 103 7.948326 4 C py
Vector 116 Occ=0.000000D+00 E= 4.174789D-01
MO Center= -2.6D-01, -3.8D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.404612 11 C pz 161 -13.641088 6 C py
459 -9.482490 18 H s 372 8.662539 14 N s
336 -7.429312 12 C pz 275 -7.241830 10 C s
220 -6.362707 8 C pz 306 -6.321770 11 C py
132 5.635657 5 C py 218 -4.477106 8 C px
Vector 117 Occ=0.000000D+00 E= 4.215529D-01
MO Center= 5.4D-02, 3.8D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.099312 4 C pz 161 5.959663 6 C py
162 -5.146119 6 C pz 305 5.156339 11 C px
459 5.038715 18 H s 132 -4.722299 5 C py
336 -4.633671 12 C pz 130 4.056075 5 C s
131 -3.975089 5 C px 220 -3.867682 8 C pz
Vector 118 Occ=0.000000D+00 E= 4.269079D-01
MO Center= -2.2D-01, 3.6D-02, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.481038 11 C pz 103 -8.814783 4 C py
220 -8.764229 8 C pz 45 8.685467 2 N py
372 8.643443 14 N s 72 -6.704909 3 O s
14 6.094217 1 O s 133 -5.842768 5 C pz
217 -5.724259 8 C s 104 5.089298 4 C pz
Vector 119 Occ=0.000000D+00 E= 4.319415D-01
MO Center= -1.3D-01, -4.9D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 8.513670 14 N py 220 -8.405690 8 C pz
133 7.750718 5 C pz 104 -5.796629 4 C pz
219 -5.680175 8 C py 46 5.525811 2 N pz
307 5.483914 11 C pz 430 5.497120 16 O s
449 -5.454628 17 H s 132 -4.986806 5 C py
Vector 120 Occ=0.000000D+00 E= 4.386167D-01
MO Center= -2.0D-01, 7.3D-02, -7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.058601 14 N s 373 4.983601 14 N px
336 4.725941 12 C pz 104 -4.545518 4 C pz
213 4.188837 8 C s 246 -3.838701 9 O s
489 -3.819329 21 H s 307 -3.765226 11 C pz
45 3.329030 2 N py 459 3.261627 18 H s
Vector 121 Occ=0.000000D+00 E= 4.408920D-01
MO Center= 1.8D-02, -1.6D-01, -7.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.439155 8 C pz 132 9.899068 5 C py
160 7.025418 6 C px 336 -6.073277 12 C pz
162 5.916342 6 C pz 217 5.681462 8 C s
218 -5.449652 8 C px 102 5.279953 4 C px
300 5.247142 11 C s 130 -5.106373 5 C s
Vector 122 Occ=0.000000D+00 E= 4.459804D-01
MO Center= -6.7D-01, 3.2D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.364597 8 C py 374 9.333516 14 N py
306 -8.842272 11 C py 104 7.119619 4 C pz
335 6.594449 12 C py 430 6.151173 16 O s
401 -5.498799 15 O s 46 -5.420380 2 N pz
305 4.902955 11 C px 246 4.375789 9 O s
Vector 123 Occ=0.000000D+00 E= 4.490851D-01
MO Center= -1.8D-01, 3.6D-02, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.768757 6 C pz 220 -6.593711 8 C pz
307 6.560163 11 C pz 102 -4.938101 4 C px
44 4.678137 2 N px 336 -4.486512 12 C pz
131 4.457418 5 C px 375 -4.148166 14 N pz
374 3.974697 14 N py 104 3.688159 4 C pz
Vector 124 Occ=0.000000D+00 E= 4.524539D-01
MO Center= -1.4D+00, -4.7D-01, 8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.902039 8 C px 275 -6.713841 10 C s
219 -6.472979 8 C py 305 -6.014502 11 C px
162 5.263069 6 C pz 307 -4.090396 11 C pz
375 4.100615 14 N pz 459 -4.023272 18 H s
430 3.818936 16 O s 160 -3.555576 6 C px
Vector 125 Occ=0.000000D+00 E= 4.559234D-01
MO Center= -3.8D-01, 7.1D-02, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.609985 8 C py 217 -11.173802 8 C s
103 -11.032442 4 C py 131 -8.866116 5 C px
220 -7.689140 8 C pz 162 -7.306894 6 C pz
130 7.027673 5 C s 104 6.800743 4 C pz
45 6.676268 2 N py 101 6.681912 4 C s
Vector 126 Occ=0.000000D+00 E= 4.633268D-01
MO Center= -2.7D-01, -4.4D-01, 7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.610663 8 C s 220 13.055153 8 C pz
103 10.291956 4 C py 131 9.810790 5 C px
159 9.262398 6 C s 43 9.028249 2 N s
307 -8.519897 11 C pz 219 -7.856040 8 C py
130 -7.566786 5 C s 162 7.521799 6 C pz
Vector 127 Occ=0.000000D+00 E= 4.695143D-01
MO Center= 4.8D-01, 3.0D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.743093 11 C pz 375 -7.902138 14 N pz
336 -7.011348 12 C pz 220 -6.378322 8 C pz
218 6.124304 8 C px 401 5.977931 15 O s
46 -5.428661 2 N pz 305 -4.988514 11 C px
430 -4.757199 16 O s 104 4.558893 4 C pz
Vector 128 Occ=0.000000D+00 E= 4.736178D-01
MO Center= -5.6D-01, -4.9D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.845467 5 C px 220 11.157395 8 C pz
217 10.458299 8 C s 162 10.208891 6 C pz
372 8.120141 14 N s 132 7.481357 5 C py
159 7.352313 6 C s 430 -6.005149 16 O s
101 -5.632657 4 C s 307 -5.427770 11 C pz
Vector 129 Occ=0.000000D+00 E= 4.772661D-01
MO Center= -2.7D-01, -3.4D-03, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.255342 2 N s 372 8.006460 14 N s
307 7.208164 11 C pz 220 -5.538703 8 C pz
213 -5.186728 8 C s 14 -5.155701 1 O s
72 -4.466737 3 O s 162 4.342559 6 C pz
97 4.148126 4 C s 102 -4.037463 4 C px
Vector 130 Occ=0.000000D+00 E= 4.811987D-01
MO Center= -7.4D-01, -4.9D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -17.544042 14 N s 220 16.656469 8 C pz
307 -10.679366 11 C pz 131 9.862386 5 C px
217 8.469417 8 C s 101 -7.130762 4 C s
159 7.074904 6 C s 430 6.573929 16 O s
133 6.019628 5 C pz 132 5.883770 5 C py
Vector 131 Occ=0.000000D+00 E= 4.826146D-01
MO Center= 5.1D-01, -1.2D-02, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.480655 8 C pz 43 7.959423 2 N s
217 7.613871 8 C s 104 -7.233806 4 C pz
130 -7.254987 5 C s 155 -7.073721 6 C s
131 6.331291 5 C px 132 6.246044 5 C py
101 -6.065433 4 C s 103 6.085316 4 C py
Vector 132 Occ=0.000000D+00 E= 4.916813D-01
MO Center= -6.3D-01, -1.3D-01, -8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.695914 14 N s 162 -10.839787 6 C pz
43 8.945634 2 N s 401 -8.970442 15 O s
217 -8.112653 8 C s 430 -7.230728 16 O s
132 -7.077708 5 C py 307 6.551587 11 C pz
159 -6.371617 6 C s 219 6.063467 8 C py
Vector 133 Occ=0.000000D+00 E= 4.953846D-01
MO Center= -1.3D-02, -2.4D-01, 1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 17.814861 6 C px 131 17.524755 5 C px
217 16.092276 8 C s 132 15.832525 5 C py
162 12.753908 6 C pz 220 11.562659 8 C pz
101 -11.474786 4 C s 130 -10.681842 5 C s
133 10.319050 5 C pz 219 -10.229790 8 C py
Vector 134 Occ=0.000000D+00 E= 5.044121D-01
MO Center= -4.7D-01, 1.6D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 12.546252 4 C pz 131 -11.885986 5 C px
130 8.430238 5 C s 220 -8.359911 8 C pz
217 -8.255298 8 C s 132 -7.859959 5 C py
133 -7.707966 5 C pz 188 -7.552770 7 O s
160 -7.513687 6 C px 101 7.284052 4 C s
center of mass
--------------
x = -0.07491829 y = -0.04176671 z = 0.04083196
moments of inertia (a.u.)
------------------
4278.403824549114 -852.973074253962 -1144.006063027150
-852.973074253962 4195.719968454076 -245.937262297491
-1144.006063027150 -245.937262297491 2940.214897091591
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.060479 5.859386 5.859386 -11.779251
1 0 1 0 -0.978188 7.025750 7.025750 -15.029689
1 0 0 1 -0.703554 -1.898439 -1.898439 3.093325
2 2 0 0 -82.255536 -407.975474 -407.975474 733.695412
2 1 1 0 -7.542414 -227.493861 -227.493861 447.445307
2 1 0 1 -8.839392 -293.068057 -293.068057 577.296722
2 0 2 0 -74.073512 -451.433012 -451.433012 828.792513
2 0 1 1 3.068432 -70.691148 -70.691148 144.450729
2 0 0 2 -91.277066 -759.115538 -759.115538 1426.954010
Line search:
step= 1.00 grad=-3.5D-04 hess= 1.0D-04 energy= -831.898480 mode=downhill
new step= 1.70 predicted energy= -831.898530
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.25609771 0.44125995 3.09399267
2 N 7.0000 1.86698450 1.02768427 2.08073476
3 O 8.0000 2.30527422 2.12886136 1.73495997
4 C 6.0000 0.83741619 0.38937164 1.25013310
5 C 6.0000 0.38311253 -0.86555525 1.60539137
6 C 6.0000 -0.82638976 -1.41384220 0.95196205
7 O 8.0000 -2.08977097 -1.10770473 1.70153301
8 C 6.0000 -0.87326927 -0.94751304 -0.45454676
9 O 8.0000 -1.65052389 -1.65548896 -1.35736774
10 C 6.0000 -0.99563381 -2.77300586 -1.94620393
11 C 6.0000 -0.35964587 0.29279248 -0.77442649
12 C 6.0000 0.43668296 1.05998746 0.08977606
13 H 1.0000 0.84180900 2.01101960 -0.19889414
14 N 7.0000 -0.55780420 0.83644081 -2.12376096
15 O 8.0000 -0.97815021 1.98977491 -2.22131398
16 O 8.0000 -0.26419058 0.13462451 -3.08742539
17 H 1.0000 0.80230587 -1.35922997 2.46559273
18 H 1.0000 -0.84764576 -2.50271654 0.99921436
19 H 1.0000 -2.18731399 -0.15110567 1.67805434
20 H 1.0000 -1.73083201 -3.27063665 -2.57806944
21 H 1.0000 -0.64510636 -3.47773795 -1.18589223
22 H 1.0000 -0.15031510 -2.44530151 -2.55492281
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.2555154118
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-12.3008090851 -15.5766438050 2.9695912071
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.74262E-07
Largest S eigenvalue : 6.76428E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.74D-07 1.49D-06 2.28D-06 5.72D-06 6.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1597.2
Time prior to 1st pass: 1597.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8973543490 -1.86D+03 3.19D-04 6.80D-03 1606.9
d= 0,ls=0.0,diis 2 -831.8985033646 -1.15D-03 4.68D-05 1.12D-04 1616.7
d= 0,ls=0.0,diis 3 -831.8984936043 9.76D-06 2.91D-05 2.76D-04 1626.4
d= 0,ls=0.0,diis 4 -831.8985177672 -2.42D-05 1.04D-05 4.34D-05 1636.2
d= 0,ls=0.0,diis 5 -831.8985205251 -2.76D-06 5.51D-06 1.51D-05 1646.0
d= 0,ls=0.0,diis 6 -831.8985219708 -1.45D-06 1.67D-06 6.95D-07 1655.7
d= 0,ls=0.0,diis 7 -831.8985220298 -5.90D-08 5.99D-07 1.23D-07 1665.5
Total DFT energy = -831.898522029769
One electron energy = -3195.118950087887
Coulomb energy = 1441.071633840236
Exchange-Corr. energy = -106.106721193950
Nuclear repulsion energy = 1028.255515411833
Numeric. integr. density = 112.000043246655
Total iterative time = 68.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004030D+01
MO Center= 3.8D-01, -8.7D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565194 5 C s 118 0.452650 5 C s
Vector 16 Occ=2.000000D+00 E=-1.112023D+00
MO Center= -5.8D-01, 9.4D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389677 14 N s 422 0.271932 16 O s
393 0.265508 15 O s 368 0.165999 14 N s
426 0.158113 16 O s 397 0.151851 15 O s
Vector 17 Occ=2.000000D+00 E=-1.100885D+00
MO Center= 2.1D+00, 1.2D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390718 2 N s 6 0.268449 1 O s
64 0.267088 3 O s 10 0.157743 1 O s
68 0.156026 3 O s 39 0.150275 2 N s
Vector 18 Occ=2.000000D+00 E=-9.404160D-01
MO Center= -9.7D-01, -1.6D-01, -1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.327946 9 O s 393 -0.280011 15 O s
422 0.259337 16 O s 242 0.212049 9 O s
397 -0.190300 15 O s 426 0.168565 16 O s
Vector 19 Occ=2.000000D+00 E=-9.343129D-01
MO Center= -1.1D+00, -5.3D-01, -1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.375766 9 O s 422 -0.248327 16 O s
242 0.242538 9 O s 393 0.230500 15 O s
426 -0.180520 16 O s 397 0.159906 15 O s
Vector 20 Occ=2.000000D+00 E=-9.263161D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357214 1 O s 64 -0.358129 3 O s
10 0.264330 1 O s 68 -0.264838 3 O s
37 -0.161656 2 N py
Vector 21 Occ=2.000000D+00 E=-8.723283D-01
MO Center= -1.9D+00, -1.0D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.502959 7 O s 184 0.348213 7 O s
176 -0.170734 7 O s 151 0.168727 6 C s
Vector 22 Occ=2.000000D+00 E=-7.485860D-01
MO Center= 1.1D-01, 2.1D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.255894 11 C s 93 0.238013 4 C s
325 0.212058 12 C s
Vector 23 Occ=2.000000D+00 E=-6.932039D-01
MO Center= 3.6D-01, 4.0D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.251868 4 C s 296 -0.238136 11 C s
372 0.159626 14 N s
Vector 24 Occ=2.000000D+00 E=-6.421104D-01
MO Center= -4.0D-01, -6.4D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.266899 6 C s 209 0.205040 8 C s
122 0.166271 5 C s
Vector 25 Occ=2.000000D+00 E=-6.002297D-01
MO Center= -4.8D-01, -1.6D+00, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354802 10 C s
Vector 26 Occ=2.000000D+00 E=-5.753767D-01
MO Center= 1.1D-01, 3.9D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287758 12 C s 364 -0.222109 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362479D-01
MO Center= 4.5D-02, -7.1D-01, 1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.218051 5 C s 209 -0.205477 8 C s
35 -0.194826 2 N s 267 -0.193184 10 C s
238 0.162972 9 O s
Vector 28 Occ=2.000000D+00 E=-5.020770D-01
MO Center= -4.4D-01, -4.3D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246997 6 C s 325 0.169003 12 C s
Vector 29 Occ=2.000000D+00 E=-4.601458D-01
MO Center= 1.6D-02, 5.3D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.215715 16 O s 422 -0.201783 16 O s
364 0.199510 14 N s 397 -0.176219 15 O s
393 -0.172256 15 O s
Vector 30 Occ=2.000000D+00 E=-4.453977D-01
MO Center= 9.8D-01, 7.6D-01, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.197488 1 O s 68 0.182427 3 O s
6 0.181197 1 O s 35 -0.167444 2 N s
64 0.166723 3 O s
Vector 31 Occ=2.000000D+00 E=-4.197602D-01
MO Center= -4.8D-01, 3.5D-01, -1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.250224 14 N px 361 0.165351 14 N px
369 0.155420 14 N px
Vector 32 Occ=2.000000D+00 E=-4.080456D-01
MO Center= 1.9D+00, 1.1D+00, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.239851 2 N px 38 -0.180529 2 N pz
32 0.157323 2 N px 40 0.153473 2 N px
Vector 33 Occ=2.000000D+00 E=-4.044733D-01
MO Center= -5.8D-01, 4.9D-01, -2.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.213414 15 O s 426 -0.212373 16 O s
395 0.181870 15 O py 393 0.173969 15 O s
422 -0.172496 16 O s 425 0.172830 16 O pz
366 -0.152360 14 N py
Vector 34 Occ=2.000000D+00 E=-4.023842D-01
MO Center= -1.6D-01, -2.0D-01, -6.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.126524 3 O s 397 -0.125572 15 O s
366 0.124745 14 N py 241 -0.122794 9 O pz
240 -0.122104 9 O py 64 0.116374 3 O s
Vector 35 Occ=2.000000D+00 E=-3.931597D-01
MO Center= 1.7D+00, 1.0D+00, 1.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.237328 1 O s 68 -0.214566 3 O s
6 0.190604 1 O s 9 0.176164 1 O pz
37 0.172215 2 N py 64 -0.171463 3 O s
66 -0.169092 3 O py 38 -0.161094 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.827151D-01
MO Center= -4.2D-02, -3.2D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.178008 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679016D-01
MO Center= -9.5D-01, -5.5D-01, 5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.205299 7 O py
Vector 38 Occ=2.000000D+00 E=-3.540321D-01
MO Center= -8.3D-01, -1.6D+00, -9.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.175548 10 C py 239 0.161402 9 O px
Vector 39 Occ=2.000000D+00 E=-3.490219D-01
MO Center= -8.1D-01, -1.4D+00, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.185283 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.206303D-01
MO Center= -3.6D-01, -1.1D+00, -4.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 -0.130080 22 H s 328 0.123347 12 C pz
298 -0.120084 11 C py
Vector 41 Occ=2.000000D+00 E=-3.054973D-01
MO Center= -9.2D-01, -1.5D+00, 3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.186638 6 C py 181 0.176356 7 O px
Vector 42 Occ=2.000000D+00 E=-3.007141D-01
MO Center= -1.2D-01, -1.6D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.154226 12 C py
Vector 43 Occ=2.000000D+00 E=-2.644909D-01
MO Center= 4.1D-02, -5.1D-01, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.171784 17 H s 125 0.166230 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.454795D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.226968 9 O px 243 0.196740 9 O px
235 0.156485 9 O px 477 0.156452 20 H s
268 -0.153741 10 C px
Vector 45 Occ=2.000000D+00 E=-2.343971D-01
MO Center= -1.0D+00, -9.8D-01, 8.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.189694 7 O py 184 -0.177599 7 O s
Vector 46 Occ=2.000000D+00 E=-2.213011D-01
MO Center= -4.0D-01, 1.4D-01, 6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.139427 11 C px 326 0.132973 12 C px
396 -0.128529 15 O pz
Vector 47 Occ=2.000000D+00 E=-2.040731D-01
MO Center= -5.7D-01, 8.0D-01, -2.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.256540 15 O px 398 0.230205 15 O px
423 -0.222775 16 O px 427 -0.202160 16 O px
307 0.176930 11 C pz 390 0.176906 15 O px
424 -0.166096 16 O py 428 -0.157110 16 O py
419 -0.153051 16 O px
Vector 48 Occ=2.000000D+00 E=-1.990255D-01
MO Center= -2.2D-01, 6.6D-01, -1.6D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.197398 16 O px 372 -0.186165 14 N s
425 0.186965 16 O pz 427 0.183191 16 O px
307 -0.174312 11 C pz 429 0.165135 16 O pz
396 0.158802 15 O pz
Vector 49 Occ=2.000000D+00 E=-1.948401D-01
MO Center= 2.2D+00, 1.3D+00, 2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.244475 3 O px 69 0.223043 3 O px
7 -0.208909 1 O px 11 -0.191001 1 O px
9 0.176121 1 O pz 61 0.168211 3 O px
13 0.158173 1 O pz 67 -0.150519 3 O pz
220 -0.150165 8 C pz
Vector 50 Occ=2.000000D+00 E=-1.918247D-01
MO Center= 1.5D+00, 1.2D+00, 1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.201525 3 O pz 71 0.193018 3 O pz
7 0.182430 1 O px 43 0.169527 2 N s
11 0.164751 1 O px 65 0.155136 3 O px
Vector 51 Occ=2.000000D+00 E=-1.846721D-01
MO Center= -4.2D-01, 7.5D-01, -1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.275152 15 O pz 400 0.260063 15 O pz
424 0.235508 16 O py 428 0.207932 16 O py
392 0.190321 15 O pz 420 0.164393 16 O py
Vector 52 Occ=2.000000D+00 E=-1.724453D-01
MO Center= 1.8D+00, 9.8D-01, 2.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.263809 1 O py 67 -0.248385 3 O pz
12 0.239895 1 O py 71 -0.227469 3 O pz
131 -0.193848 5 C px 4 0.184402 1 O py
132 -0.183590 5 C py 7 0.178893 1 O px
11 0.172538 1 O px 63 -0.172846 3 O pz
Vector 53 Occ=2.000000D+00 E=-1.712813D-01
MO Center= -1.3D+00, -1.1D+00, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.191360 9 O pz 245 0.183753 9 O pz
183 0.180530 7 O pz 187 0.171015 7 O pz
240 -0.159165 9 O py 181 0.157249 7 O px
244 -0.154120 9 O py
Vector 54 Occ=2.000000D+00 E=-1.484696D-01
MO Center= -1.2D+00, -1.1D+00, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224978 7 O pz 187 0.219859 7 O pz
241 -0.191853 9 O pz 245 -0.190970 9 O pz
179 0.156888 7 O pz 219 -0.151117 8 C py
Vector 55 Occ=2.000000D+00 E=-1.288610D-01
MO Center= -1.8D-01, -7.6D-02, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.178594 11 C px
Vector 56 Occ=2.000000D+00 E=-4.770080D-02
MO Center= -1.8D-01, -3.6D-01, 5.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177440 8 C px 326 -0.176263 12 C px
330 -0.175464 12 C px 214 0.167724 8 C px
372 -0.158457 14 N s 131 0.151454 5 C px
219 -0.151329 8 C py
Vector 57 Occ=0.000000D+00 E= 3.342483D-02
MO Center= 1.6D+00, 7.7D-01, 1.9D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.263714 2 N px 161 -0.252655 6 C py
36 0.226895 2 N px 307 0.208224 11 C pz
220 -0.199186 8 C pz 42 -0.196572 2 N pz
131 -0.187031 5 C px 69 -0.177196 3 O px
11 -0.169406 1 O px 38 -0.170074 2 N pz
Vector 58 Occ=0.000000D+00 E= 3.658597D-02
MO Center= -5.0D-01, 8.4D-01, -2.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.389609 14 N px 365 0.328757 14 N px
220 -0.302671 8 C pz 352 -0.288799 13 H s
427 -0.254402 16 O px 398 -0.249632 15 O px
373 0.239921 14 N px 218 0.232399 8 C px
130 0.221870 5 C s 423 -0.222468 16 O px
Vector 59 Occ=0.000000D+00 E= 8.237907D-02
MO Center= -8.9D-01, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.114621 10 C s 479 -2.052686 20 H s
489 -1.799048 21 H s 219 1.400709 8 C py
220 1.277141 8 C pz 499 -1.189383 22 H s
161 -1.126374 6 C py 271 0.850154 10 C s
459 -0.846937 18 H s 246 -0.796040 9 O s
Vector 60 Occ=0.000000D+00 E= 1.036612D-01
MO Center= -3.4D-01, -2.3D+00, 1.0D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.540011 17 H s 459 2.678060 18 H s
133 -2.590159 5 C pz 479 -2.542090 20 H s
161 2.266530 6 C py 102 1.739693 4 C px
131 -1.653730 5 C px 275 1.541285 10 C s
43 -1.416264 2 N s 159 -1.302866 6 C s
Vector 61 Occ=0.000000D+00 E= 1.101002D-01
MO Center= -1.6D+00, -5.0D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.770576 6 C py 352 -2.658752 13 H s
479 -2.421406 20 H s 489 2.314541 21 H s
459 1.948963 18 H s 469 -1.824129 19 H s
335 1.763157 12 C py 275 -1.305533 10 C s
336 -1.192228 12 C pz 278 -1.157923 10 C pz
Vector 62 Occ=0.000000D+00 E= 1.175756D-01
MO Center= -2.7D-02, -1.5D+00, -1.7D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.350870 10 C s 219 4.047395 8 C py
352 -4.044091 13 H s 335 3.727610 12 C py
217 -3.460632 8 C s 459 3.336506 18 H s
499 -3.331205 22 H s 479 2.941353 20 H s
103 -2.602631 4 C py 162 -2.518975 6 C pz
Vector 63 Occ=0.000000D+00 E= 1.272009D-01
MO Center= -6.8D-01, -4.5D-01, 3.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.323925 10 C s 352 3.233990 13 H s
449 3.089143 17 H s 479 2.992003 20 H s
307 -2.427436 11 C pz 489 -2.354178 21 H s
217 -2.137669 8 C s 220 2.067517 8 C pz
133 -2.006192 5 C pz 335 -2.010814 12 C py
Vector 64 Occ=0.000000D+00 E= 1.298173D-01
MO Center= 7.3D-01, -1.3D+00, 8.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 6.890888 17 H s 133 -5.152375 5 C pz
352 -4.585499 13 H s 459 -3.860596 18 H s
131 -3.759071 5 C px 335 3.478438 12 C py
161 -3.246596 6 C py 219 2.433575 8 C py
499 2.170219 22 H s 104 1.936872 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.370571D-01
MO Center= -2.6D-01, -3.6D-01, -3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 -1.443898 20 H s 161 1.376026 6 C py
372 -1.359514 14 N s 219 -1.347590 8 C py
275 1.083355 10 C s 459 1.052296 18 H s
307 -1.010433 11 C pz 104 -0.981301 4 C pz
335 -0.980751 12 C py 352 0.818546 13 H s
Vector 66 Occ=0.000000D+00 E= 1.395005D-01
MO Center= 2.5D-02, -1.8D+00, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.086261 18 H s 161 4.153124 6 C py
307 -3.429322 11 C pz 489 -3.381652 21 H s
499 3.108565 22 H s 220 2.715793 8 C pz
104 -2.654352 4 C pz 275 2.413269 10 C s
449 -2.331208 17 H s 131 2.121094 5 C px
Vector 67 Occ=0.000000D+00 E= 1.512671D-01
MO Center= 9.0D-02, -1.9D+00, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.299309 18 H s 43 4.914147 2 N s
104 -4.466114 4 C pz 219 -4.306485 8 C py
489 -3.709781 21 H s 130 -3.303739 5 C s
101 -3.260699 4 C s 131 3.011611 5 C px
133 2.965786 5 C pz 217 2.970556 8 C s
Vector 68 Occ=0.000000D+00 E= 1.638438D-01
MO Center= 3.9D-02, -1.2D-01, 2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.368221 18 H s 43 -4.621507 2 N s
102 3.769957 4 C px 161 3.732946 6 C py
449 -3.705405 17 H s 489 -3.698962 21 H s
104 3.596097 4 C pz 307 3.377676 11 C pz
499 2.334405 22 H s 372 2.115762 14 N s
Vector 69 Occ=0.000000D+00 E= 1.776212D-01
MO Center= -8.5D-02, -1.7D+00, -3.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.897918 18 H s 489 -3.991831 21 H s
161 3.463883 6 C py 479 3.281253 20 H s
449 -3.186649 17 H s 276 2.718989 10 C px
499 -2.090652 22 H s 133 1.836263 5 C pz
335 -1.795175 12 C py 159 -1.783379 6 C s
Vector 70 Occ=0.000000D+00 E= 1.815964D-01
MO Center= -2.9D-01, -1.1D+00, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 3.806733 14 N s 161 -3.214627 6 C py
307 3.013938 11 C pz 160 2.486744 6 C px
449 -2.481908 17 H s 278 -2.247456 10 C pz
133 2.098862 5 C pz 188 1.814720 7 O s
479 -1.739957 20 H s 489 1.746774 21 H s
Vector 71 Occ=0.000000D+00 E= 1.876501D-01
MO Center= 7.8D-02, 5.1D-02, -9.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.424718 6 C py 307 -7.162305 11 C pz
459 6.943650 18 H s 219 -5.457218 8 C py
217 5.393865 8 C s 372 -5.142013 14 N s
103 4.885058 4 C py 352 -3.591576 13 H s
159 3.491714 6 C s 304 3.321860 11 C s
Vector 72 Occ=0.000000D+00 E= 1.907186D-01
MO Center= -1.1D-01, -3.9D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.656874 10 C s 220 3.729526 8 C pz
161 -3.640206 6 C py 459 -3.146869 18 H s
102 -2.816231 4 C px 336 -2.690946 12 C pz
131 2.576104 5 C px 306 -2.308139 11 C py
132 2.197800 5 C py 217 2.062340 8 C s
Vector 73 Occ=0.000000D+00 E= 1.977726D-01
MO Center= -5.9D-01, 5.0D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.434399 2 N s 372 4.440680 14 N s
220 -4.354141 8 C pz 275 -4.372283 10 C s
307 4.115626 11 C pz 72 -2.748401 3 O s
14 -2.654713 1 O s 489 2.438078 21 H s
103 -2.401770 4 C py 102 -2.262904 4 C px
Vector 74 Occ=0.000000D+00 E= 2.004557D-01
MO Center= -1.5D-01, -2.0D+00, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.747003 10 C s 219 7.455854 8 C py
459 -6.690876 18 H s 161 -6.477606 6 C py
220 6.038186 8 C pz 499 -3.939143 22 H s
277 3.455524 10 C py 217 -2.878257 8 C s
103 -2.514495 4 C py 305 2.340020 11 C px
Vector 75 Occ=0.000000D+00 E= 2.011819D-01
MO Center= -1.1D+00, -1.6D+00, -6.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.292068 8 C pz 489 5.647240 21 H s
130 -4.398742 5 C s 162 4.325412 6 C pz
101 -3.824794 4 C s 275 -3.805856 10 C s
103 3.764845 4 C py 43 -3.509241 2 N s
217 2.949958 8 C s 372 2.954959 14 N s
Vector 76 Occ=0.000000D+00 E= 2.123294D-01
MO Center= -6.2D-01, -1.1D+00, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.267091 6 C pz 217 5.601391 8 C s
459 -5.247790 18 H s 275 -3.855610 10 C s
306 -3.557759 11 C py 159 3.471052 6 C s
131 3.368504 5 C px 43 3.258282 2 N s
102 -3.236460 4 C px 307 3.119795 11 C pz
Vector 77 Occ=0.000000D+00 E= 2.137008D-01
MO Center= -6.2D-01, -1.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 5.491134 20 H s 219 5.210461 8 C py
401 -4.768083 15 O s 217 -4.094289 8 C s
305 3.913121 11 C px 372 3.931229 14 N s
278 3.816729 10 C pz 374 3.597764 14 N py
275 -3.507281 10 C s 161 -3.355473 6 C py
Vector 78 Occ=0.000000D+00 E= 2.190574D-01
MO Center= -3.5D-01, -8.4D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.044102 10 C s 401 -4.316009 15 O s
499 -3.975186 22 H s 133 -3.348359 5 C pz
374 2.958557 14 N py 430 2.969625 16 O s
449 2.780630 17 H s 102 2.726453 4 C px
305 2.640902 11 C px 132 2.513880 5 C py
Vector 79 Occ=0.000000D+00 E= 2.249689D-01
MO Center= -1.6D-01, -4.4D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.557531 14 N s 307 8.245310 11 C pz
104 6.612078 4 C pz 220 -5.868620 8 C pz
43 -5.803132 2 N s 160 -5.825603 6 C px
275 -5.607875 10 C s 401 -4.108605 15 O s
219 -3.882702 8 C py 489 3.689268 21 H s
Vector 80 Occ=0.000000D+00 E= 2.289866D-01
MO Center= 5.2D-01, -2.8D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.974585 8 C py 275 11.762244 10 C s
217 -10.502789 8 C s 335 9.149376 12 C py
131 -8.827984 5 C px 352 -7.437650 13 H s
133 -7.032499 5 C pz 162 -6.682487 6 C pz
103 -6.345793 4 C py 159 -5.809904 6 C s
Vector 81 Occ=0.000000D+00 E= 2.316449D-01
MO Center= 4.6D-02, -9.5D-01, 4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.731498 10 C s 132 5.546162 5 C py
220 5.376724 8 C pz 161 -4.689486 6 C py
14 -4.447794 1 O s 43 3.706985 2 N s
217 3.428057 8 C s 104 -3.279368 4 C pz
159 3.223032 6 C s 130 -3.041902 5 C s
Vector 82 Occ=0.000000D+00 E= 2.370333D-01
MO Center= -1.9D-01, 3.6D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 6.355984 13 H s 305 6.186446 11 C px
335 -6.205986 12 C py 104 5.690057 4 C pz
217 -5.350997 8 C s 218 -5.240660 8 C px
275 4.955432 10 C s 162 -4.054502 6 C pz
132 -3.990300 5 C py 43 -3.905539 2 N s
Vector 83 Occ=0.000000D+00 E= 2.386309D-01
MO Center= -4.3D-02, -7.6D-02, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.565961 2 N s 218 5.695601 8 C px
220 5.358866 8 C pz 161 4.726887 6 C py
131 4.694853 5 C px 102 -4.664741 4 C px
72 -3.978116 3 O s 104 -3.846740 4 C pz
14 -3.648378 1 O s 305 -3.531934 11 C px
Vector 84 Occ=0.000000D+00 E= 2.441667D-01
MO Center= -2.5D-01, -1.1D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.358558 8 C s 275 -6.979840 10 C s
219 -6.383092 8 C py 449 -6.248593 17 H s
103 6.001764 4 C py 131 5.878186 5 C px
459 5.878465 18 H s 160 5.376284 6 C px
306 -4.890186 11 C py 133 4.739660 5 C pz
Vector 85 Occ=0.000000D+00 E= 2.483284D-01
MO Center= -7.7D-01, -3.9D-01, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.238980 6 C pz 160 8.055285 6 C px
130 -7.869021 5 C s 219 -7.115547 8 C py
335 -6.030564 12 C py 103 5.920262 4 C py
217 5.506266 8 C s 132 5.420948 5 C py
101 -5.086753 4 C s 352 4.879582 13 H s
Vector 86 Occ=0.000000D+00 E= 2.544685D-01
MO Center= 1.1D-01, -1.8D+00, 8.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.198707 5 C pz 449 -9.397980 17 H s
459 7.734990 18 H s 275 7.264815 10 C s
43 6.696108 2 N s 104 -5.496016 4 C pz
161 5.032324 6 C py 131 4.679083 5 C px
430 3.532806 16 O s 14 -3.167888 1 O s
Vector 87 Occ=0.000000D+00 E= 2.603949D-01
MO Center= 1.6D-01, -1.8D-01, 7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.002443 6 C pz 217 9.109130 8 C s
220 8.393138 8 C pz 131 8.315291 5 C px
130 -7.196709 5 C s 132 6.327301 5 C py
101 -6.225258 4 C s 159 5.862897 6 C s
160 5.854359 6 C px 306 -5.123029 11 C py
Vector 88 Occ=0.000000D+00 E= 2.680355D-01
MO Center= -2.7D-01, -4.2D-02, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.644346 14 N s 131 -10.045660 5 C px
102 9.768024 4 C px 305 8.413684 11 C px
162 -6.723802 6 C pz 307 5.642125 11 C pz
459 5.637021 18 H s 218 -5.478608 8 C px
104 5.418276 4 C pz 334 -5.085525 12 C px
Vector 89 Occ=0.000000D+00 E= 2.709568D-01
MO Center= -1.8D-01, -7.1D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.678473 5 C px 132 7.152275 5 C py
162 6.946239 6 C pz 307 6.956722 11 C pz
489 -6.651544 21 H s 372 6.500087 14 N s
160 6.125719 6 C px 336 -5.931714 12 C pz
430 -5.821843 16 O s 305 -5.726594 11 C px
Vector 90 Occ=0.000000D+00 E= 2.744185D-01
MO Center= -6.5D-02, -3.8D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 8.925001 11 C pz 162 7.395293 6 C pz
336 -7.428870 12 C pz 459 -6.582916 18 H s
133 -5.389093 5 C pz 104 4.992670 4 C pz
161 -4.889709 6 C py 372 3.987768 14 N s
220 -3.382862 8 C pz 352 -2.828897 13 H s
Vector 91 Occ=0.000000D+00 E= 2.815018D-01
MO Center= 1.0D-02, -1.3D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.185672 8 C pz 43 10.672354 2 N s
104 -10.589517 4 C pz 307 -9.744602 11 C pz
131 9.541829 5 C px 217 8.340777 8 C s
372 -7.772913 14 N s 160 6.986357 6 C px
162 6.862378 6 C pz 101 -6.814295 4 C s
Vector 92 Occ=0.000000D+00 E= 2.852351D-01
MO Center= 1.9D-01, 8.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.250626 14 N s 401 -7.998628 15 O s
14 -7.396764 1 O s 45 -7.423577 2 N py
307 6.086899 11 C pz 72 5.928741 3 O s
374 5.857053 14 N py 132 -5.601725 5 C py
46 5.189094 2 N pz 336 4.844383 12 C pz
Vector 93 Occ=0.000000D+00 E= 2.880622D-01
MO Center= 3.6D-01, -1.4D-01, 8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.750290 8 C s 131 19.045476 5 C px
132 18.285421 5 C py 162 17.401241 6 C pz
220 17.446928 8 C pz 160 16.333398 6 C px
130 -15.115321 5 C s 101 -14.004384 4 C s
307 -13.896041 11 C pz 104 -12.171358 4 C pz
Vector 94 Occ=0.000000D+00 E= 2.908318D-01
MO Center= 3.0D-01, 1.6D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.559304 2 N s 132 8.569206 5 C py
306 -8.604964 11 C py 220 7.888769 8 C pz
102 -6.800746 4 C px 72 -6.570083 3 O s
131 6.410454 5 C px 161 -6.392804 6 C py
160 6.289772 6 C px 104 -5.763586 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.961273D-01
MO Center= -4.5D-01, -5.3D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.003948 11 C pz 372 11.137828 14 N s
161 -10.757829 6 C py 220 -10.017510 8 C pz
103 -9.203802 4 C py 219 8.221308 8 C py
217 -7.221684 8 C s 104 6.638438 4 C pz
45 6.553882 2 N py 72 -6.000250 3 O s
Vector 96 Occ=0.000000D+00 E= 3.009536D-01
MO Center= 1.2D-01, -2.7D-01, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.480242 2 N s 220 -9.803397 8 C pz
102 -7.606782 4 C px 14 -6.568208 1 O s
104 -6.461959 4 C pz 219 -6.314704 8 C py
103 -5.945948 4 C py 275 -5.668475 10 C s
217 -5.611665 8 C s 306 4.950856 11 C py
Vector 97 Occ=0.000000D+00 E= 3.051697D-01
MO Center= 1.1D-01, -1.1D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 15.030093 8 C py 131 -12.990057 5 C px
43 -11.869661 2 N s 104 10.467058 4 C pz
162 -9.787524 6 C pz 217 -9.434728 8 C s
102 9.028166 4 C px 132 -6.595494 5 C py
101 6.456930 4 C s 130 6.261931 5 C s
Vector 98 Occ=0.000000D+00 E= 3.136627D-01
MO Center= -8.6D-02, -6.0D-01, 1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.257571 14 N s 307 11.066143 11 C pz
275 6.145244 10 C s 306 -5.460505 11 C py
131 5.296523 5 C px 336 -4.685618 12 C pz
130 -4.469726 5 C s 162 4.134028 6 C pz
161 -3.530355 6 C py 401 -3.456140 15 O s
Vector 99 Occ=0.000000D+00 E= 3.225728D-01
MO Center= 4.5D-01, 3.5D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.411900 2 N s 162 6.060752 6 C pz
132 4.703391 5 C py 130 -4.607679 5 C s
336 -4.606457 12 C pz 459 -4.624250 18 H s
160 4.316098 6 C px 161 -4.150591 6 C py
104 -3.961933 4 C pz 218 -3.847285 8 C px
Vector 100 Occ=0.000000D+00 E= 3.340794D-01
MO Center= 5.3D-01, 1.1D-02, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.600230 2 N s 220 -10.597524 8 C pz
275 -9.075690 10 C s 307 5.925004 11 C pz
219 -4.885232 8 C py 104 -4.128762 4 C pz
159 -3.577909 6 C s 102 -3.387496 4 C px
103 -3.246349 4 C py 304 -3.144182 11 C s
Vector 101 Occ=0.000000D+00 E= 3.350560D-01
MO Center= -6.3D-01, -5.0D-02, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.146007 14 N s 307 12.132123 11 C pz
104 6.700754 4 C pz 220 -6.584549 8 C pz
336 -6.087121 12 C pz 43 -5.863408 2 N s
275 -4.931939 10 C s 430 -4.783059 16 O s
374 -4.235031 14 N py 102 3.521149 4 C px
Vector 102 Occ=0.000000D+00 E= 3.404196D-01
MO Center= 5.3D-01, -5.2D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.610388 8 C s 219 -20.602646 8 C py
162 15.465362 6 C pz 103 14.727596 4 C py
131 14.721013 5 C px 43 -13.477730 2 N s
160 13.383920 6 C px 130 -10.876852 5 C s
132 10.537848 5 C py 101 -9.984969 4 C s
Vector 103 Occ=0.000000D+00 E= 3.458878D-01
MO Center= -6.4D-01, -8.2D-02, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.562500 14 N s 220 5.329973 8 C pz
401 -3.706248 15 O s 161 3.461244 6 C py
43 2.996161 2 N s 97 -2.863409 4 C s
130 -2.747777 5 C s 213 -2.633238 8 C s
300 -2.593579 11 C s 304 -2.481165 11 C s
Vector 104 Occ=0.000000D+00 E= 3.516702D-01
MO Center= -4.4D-01, -3.7D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.527015 11 C pz 275 -8.087603 10 C s
220 -7.653383 8 C pz 372 7.136554 14 N s
104 6.955703 4 C pz 336 -6.708767 12 C pz
306 -5.277337 11 C py 133 -3.984484 5 C pz
132 -3.885277 5 C py 103 3.807292 4 C py
Vector 105 Occ=0.000000D+00 E= 3.616201D-01
MO Center= -4.0D-01, -6.5D-02, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.714342 8 C pz 275 11.789512 10 C s
101 -8.306033 4 C s 130 -8.011746 5 C s
131 7.640217 5 C px 307 -7.281452 11 C pz
132 6.888297 5 C py 162 6.880887 6 C pz
160 6.668518 6 C px 43 5.704319 2 N s
Vector 106 Occ=0.000000D+00 E= 3.671900D-01
MO Center= -1.3D-01, 1.2D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.647812 14 N s 104 -6.833294 4 C pz
131 5.945752 5 C px 132 5.281444 5 C py
130 -5.147662 5 C s 133 4.909396 5 C pz
220 4.670340 8 C pz 305 -4.640795 11 C px
101 -4.510085 4 C s 306 -4.341536 11 C py
Vector 107 Occ=0.000000D+00 E= 3.714110D-01
MO Center= 2.5D-01, -3.9D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.501990 8 C s 220 14.454749 8 C pz
131 13.242346 5 C px 372 -12.326069 14 N s
132 10.510580 5 C py 101 -10.042788 4 C s
162 9.483380 6 C pz 103 8.912463 4 C py
159 8.762226 6 C s 130 -8.333055 5 C s
Vector 108 Occ=0.000000D+00 E= 3.771564D-01
MO Center= 2.8D-01, -4.4D-02, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.073983 11 C pz 372 9.388818 14 N s
133 6.067494 5 C pz 336 -5.369264 12 C pz
449 -5.181422 17 H s 132 -4.268125 5 C py
275 -3.586827 10 C s 334 -3.262624 12 C px
126 3.235741 5 C s 430 -3.145781 16 O s
Vector 109 Occ=0.000000D+00 E= 3.832288D-01
MO Center= 4.8D-01, -4.9D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 17.577997 5 C px 220 14.528069 8 C pz
217 12.993266 8 C s 132 11.470734 5 C py
162 10.886623 6 C pz 160 9.474273 6 C px
133 8.742326 5 C pz 101 -8.658092 4 C s
104 -8.202963 4 C pz 130 -8.071158 5 C s
Vector 110 Occ=0.000000D+00 E= 3.875095D-01
MO Center= 1.0D-01, 9.2D-02, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.590964 10 C s 219 4.783265 8 C py
161 -4.360257 6 C py 401 -3.907776 15 O s
335 3.809768 12 C py 374 3.558177 14 N py
130 3.424927 5 C s 336 3.416350 12 C pz
334 3.232781 12 C px 459 -3.198045 18 H s
Vector 111 Occ=0.000000D+00 E= 3.940492D-01
MO Center= -4.8D-03, -3.7D-01, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.122723 10 C s 217 -6.948079 8 C s
219 6.364612 8 C py 132 -5.361286 5 C py
159 -3.981537 6 C s 131 -3.721979 5 C px
336 3.490139 12 C pz 155 -3.442455 6 C s
72 3.355579 3 O s 459 3.297452 18 H s
Vector 112 Occ=0.000000D+00 E= 3.972421D-01
MO Center= -4.8D-02, -3.3D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 21.281003 10 C s 219 14.338306 8 C py
220 10.018853 8 C pz 305 6.676748 11 C px
161 -4.768220 6 C py 335 4.662533 12 C py
277 4.323002 10 C py 217 -4.105586 8 C s
132 3.807524 5 C py 218 -3.703416 8 C px
Vector 113 Occ=0.000000D+00 E= 4.004836D-01
MO Center= 3.9D-02, -2.7D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 12.214687 6 C py 219 -9.757041 8 C py
104 -8.717261 4 C pz 459 6.902413 18 H s
101 -6.542540 4 C s 130 -6.323045 5 C s
14 -6.090788 1 O s 217 5.905111 8 C s
43 5.843537 2 N s 46 5.744982 2 N pz
Vector 114 Occ=0.000000D+00 E= 4.030024D-01
MO Center= 3.9D-02, 8.2D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.561046 8 C pz 130 -12.859449 5 C s
335 -11.054838 12 C py 162 10.872106 6 C pz
334 -10.054459 12 C px 131 9.581710 5 C px
160 9.589082 6 C px 101 -9.509730 4 C s
103 9.179241 4 C py 217 8.663379 8 C s
Vector 115 Occ=0.000000D+00 E= 4.109732D-01
MO Center= -8.5D-01, -8.5D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.819299 8 C pz 307 -12.145113 11 C pz
217 12.062332 8 C s 160 10.616120 6 C px
162 10.473189 6 C pz 104 -8.560748 4 C pz
130 -8.433492 5 C s 132 8.398707 5 C py
101 -8.203917 4 C s 103 7.938964 4 C py
Vector 116 Occ=0.000000D+00 E= 4.173259D-01
MO Center= -1.1D-01, -2.4D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.495278 11 C pz 161 -12.566898 6 C py
459 -8.413577 18 H s 372 8.112181 14 N s
336 -7.819391 12 C pz 220 -6.649206 8 C pz
275 -5.732800 10 C s 306 -5.713277 11 C py
132 4.605500 5 C py 104 4.246305 4 C pz
Vector 117 Occ=0.000000D+00 E= 4.209340D-01
MO Center= -1.4D-01, 2.0D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.671498 6 C py 104 6.590514 4 C pz
459 6.101685 18 H s 162 -5.513769 6 C pz
305 5.511701 11 C px 132 -5.126933 5 C py
217 -4.517097 8 C s 130 4.215418 5 C s
131 -4.205820 5 C px 46 -3.959054 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.271787D-01
MO Center= -2.3D-01, 1.8D-02, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.501370 11 C pz 103 -9.110357 4 C py
372 8.764671 14 N s 220 -8.711162 8 C pz
45 8.531736 2 N py 72 -6.416951 3 O s
14 5.808195 1 O s 133 -5.754161 5 C pz
217 -5.720787 8 C s 335 5.116153 12 C py
Vector 119 Occ=0.000000D+00 E= 4.319320D-01
MO Center= -8.1D-02, -4.7D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.949347 8 C pz 374 -8.434212 14 N py
133 -7.641028 5 C pz 46 -5.609017 2 N pz
307 -5.531993 11 C pz 430 -5.516280 16 O s
449 5.488158 17 H s 104 5.452994 4 C pz
132 5.466073 5 C py 219 5.251318 8 C py
Vector 120 Occ=0.000000D+00 E= 4.379297D-01
MO Center= -2.4D-01, 7.2D-02, -7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.375053 14 N s 104 -5.438919 4 C pz
373 4.638750 14 N px 220 4.605957 8 C pz
336 4.377451 12 C pz 219 -4.123512 8 C py
307 -4.143533 11 C pz 132 3.983678 5 C py
213 3.997281 8 C s 246 -3.888190 9 O s
Vector 121 Occ=0.000000D+00 E= 4.407710D-01
MO Center= 1.2D-01, -1.8D-01, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.401220 8 C pz 132 10.057892 5 C py
160 6.990196 6 C px 162 5.871549 6 C pz
217 5.718197 8 C s 336 -5.663948 12 C pz
218 -5.391491 8 C px 300 5.107898 11 C s
130 -5.046614 5 C s 449 5.003813 17 H s
Vector 122 Occ=0.000000D+00 E= 4.456736D-01
MO Center= -6.6D-01, 3.5D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -9.161770 11 C py 219 8.885808 8 C py
374 8.708210 14 N py 335 7.112332 12 C py
104 6.589344 4 C pz 430 5.683569 16 O s
305 5.382448 11 C px 46 -5.089866 2 N pz
401 -5.114231 15 O s 246 4.065102 9 O s
Vector 123 Occ=0.000000D+00 E= 4.488512D-01
MO Center= -1.3D-01, 1.7D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.912068 11 C pz 220 -6.578265 8 C pz
162 5.232300 6 C pz 104 4.910259 4 C pz
336 -4.883364 12 C pz 375 -4.882612 14 N pz
44 4.836530 2 N px 102 -4.301014 4 C px
374 4.102770 14 N py 275 3.621946 10 C s
Vector 124 Occ=0.000000D+00 E= 4.529132D-01
MO Center= -1.3D+00, -4.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.530501 10 C s 218 6.426347 8 C px
162 5.492812 6 C pz 219 -5.196337 8 C py
305 -5.066711 11 C px 220 -5.009462 8 C pz
374 4.695807 14 N py 430 4.551916 16 O s
160 -4.177441 6 C px 401 -4.135770 15 O s
Vector 125 Occ=0.000000D+00 E= 4.562482D-01
MO Center= -4.4D-01, 1.1D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.280212 8 C py 103 -9.465580 4 C py
217 -8.670710 8 C s 131 -7.480080 5 C px
162 -6.322627 6 C pz 104 6.185628 4 C pz
275 6.078238 10 C s 45 5.958865 2 N py
130 5.804780 5 C s 133 -5.816864 5 C pz
Vector 126 Occ=0.000000D+00 E= 4.637118D-01
MO Center= -1.2D-01, -4.7D-01, 8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.426684 8 C s 220 13.920500 8 C pz
103 12.198925 4 C py 131 11.659699 5 C px
159 10.040971 6 C s 219 -9.673863 8 C py
130 -8.927584 5 C s 162 8.943656 6 C pz
101 -8.707204 4 C s 43 8.617977 2 N s
Vector 127 Occ=0.000000D+00 E= 4.690346D-01
MO Center= 4.1D-01, 3.5D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.132352 11 C pz 220 -8.194347 8 C pz
375 -7.658053 14 N pz 336 -6.653659 12 C pz
218 6.198244 8 C px 401 5.603011 15 O s
46 -5.500504 2 N pz 104 5.162075 4 C pz
430 -4.933292 16 O s 305 -4.763092 11 C px
Vector 128 Occ=0.000000D+00 E= 4.726221D-01
MO Center= -6.8D-01, -4.9D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.160522 5 C px 220 11.701977 8 C pz
217 11.039999 8 C s 162 10.264863 6 C pz
132 7.656810 5 C py 159 7.688119 6 C s
372 7.293246 14 N s 307 -6.112382 11 C pz
101 -6.050616 4 C s 430 -5.748627 16 O s
Vector 129 Occ=0.000000D+00 E= 4.762467D-01
MO Center= -3.6D-01, -1.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.830584 14 N s 43 8.194264 2 N s
307 7.517092 11 C pz 162 5.787359 6 C pz
220 -5.043017 8 C pz 72 -4.926524 3 O s
213 -4.889564 8 C s 14 -4.496991 1 O s
102 -4.217380 4 C px 219 -3.931236 8 C py
Vector 130 Occ=0.000000D+00 E= 4.807915D-01
MO Center= -6.8D-01, -4.8D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.803178 8 C pz 372 -16.936067 14 N s
131 11.741844 5 C px 307 -10.588078 11 C pz
217 10.237614 8 C s 101 -8.440921 4 C s
159 7.997600 6 C s 132 7.206777 5 C py
104 -6.914519 4 C pz 133 6.337666 5 C pz
Vector 131 Occ=0.000000D+00 E= 4.824854D-01
MO Center= 5.3D-01, -1.6D-02, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.452854 2 N s 155 -6.922807 6 C s
104 -6.511940 4 C pz 130 -6.435749 5 C s
217 6.089416 8 C s 220 5.970350 8 C pz
162 5.478717 6 C pz 160 5.405179 6 C px
103 5.156080 4 C py 132 5.176609 5 C py
Vector 132 Occ=0.000000D+00 E= 4.911748D-01
MO Center= -5.6D-01, -1.7D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.291561 14 N s 162 -9.248536 6 C pz
401 -8.994563 15 O s 43 8.621836 2 N s
430 -6.841377 16 O s 217 -6.178573 8 C s
133 5.813626 5 C pz 219 5.616141 8 C py
218 5.473764 8 C px 132 -5.267341 5 C py
Vector 133 Occ=0.000000D+00 E= 4.958002D-01
MO Center= -1.2D-01, -2.5D-01, 1.4D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 18.493831 6 C px 131 16.984252 5 C px
132 15.769548 5 C py 217 15.676468 8 C s
162 12.436357 6 C pz 220 12.154453 8 C pz
101 -11.585532 4 C s 130 -10.665507 5 C s
218 -9.825399 8 C px 133 9.501128 5 C pz
Vector 134 Occ=0.000000D+00 E= 5.045583D-01
MO Center= -4.4D-01, 1.5D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 11.169392 4 C pz 131 -10.598163 5 C px
188 -7.609009 7 O s 130 7.429461 5 C s
217 -7.078438 8 C s 132 -6.796573 5 C py
103 -6.735909 4 C py 220 -6.704946 8 C pz
102 6.662469 4 C px 133 -6.586227 5 C pz
center of mass
--------------
x = -0.08020100 y = -0.04729462 z = 0.03961358
moments of inertia (a.u.)
------------------
4261.593574769993 -843.758562245850 -1138.521034625123
-843.758562245850 4196.985495480120 -243.929019090395
-1138.521034625123 -243.929019090395 2940.523182933754
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.043529 6.128640 6.128640 -12.300809
1 0 1 0 -0.978796 7.298924 7.298924 -15.576644
1 0 0 1 -0.695229 -1.832410 -1.832410 2.969591
2 2 0 0 -82.586569 -410.316644 -410.316644 738.046718
2 1 1 0 -7.484783 -224.955333 -224.955333 442.425882
2 1 0 1 -8.853944 -291.502873 -291.502873 574.151803
2 0 2 0 -73.941616 -449.057356 -449.057356 824.173097
2 0 1 1 3.077841 -70.237706 -70.237706 143.553253
2 0 0 2 -91.056977 -757.203548 -757.203548 1423.350118
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.263406 0.833860 5.846798 -0.000216 -0.001438 0.001295
2 N 3.528089 1.942042 3.932019 0.000315 0.000478 0.000624
3 O 4.356337 4.022965 3.278599 -0.000028 0.001381 -0.001509
4 C 1.582487 0.735806 2.362409 -0.001662 -0.000306 0.000780
5 C 0.723978 -1.635662 3.033750 0.002652 -0.002294 -0.002522
6 C -1.561650 -2.671774 1.798947 -0.002994 0.001788 0.000942
7 O -3.949095 -2.093258 3.215431 0.001688 0.000236 -0.000322
8 C -1.650240 -1.790540 -0.858969 0.002093 -0.000672 -0.000317
9 O -3.119038 -3.128421 -2.565053 -0.000478 0.000586 -0.000401
10 C -1.881475 -5.240221 -3.677792 -0.000787 -0.000050 0.000852
11 C -0.679632 0.553298 -1.463454 -0.001711 -0.000954 0.001041
12 C 0.825211 2.003086 0.169652 -0.000566 0.001804 0.001300
13 H 1.590788 3.800276 -0.375855 0.001576 -0.000906 -0.000713
14 N -1.054097 1.580644 -4.013326 -0.000124 -0.002188 -0.001503
15 O -1.848436 3.760129 -4.197675 -0.000861 0.001488 -0.000038
16 O -0.499248 0.254403 -5.834388 0.001184 0.000865 0.000893
17 H 1.516138 -2.568572 4.659295 -0.000020 0.000835 -0.000011
18 H -1.601818 -4.729448 1.888241 -0.000227 0.000625 0.000372
19 H -4.133424 -0.285548 3.171063 -0.000222 -0.001154 -0.000469
20 H -3.270798 -6.180607 -4.871845 0.000046 -0.000174 -0.000071
21 H -1.219074 -6.571972 -2.241011 0.000205 -0.000134 -0.000186
22 H -0.284054 -4.620950 -4.828104 0.000139 0.000182 -0.000036
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 17.47 |
----------------------------------------
| WALL | 0.01 | 20.21 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -831.89852203 -2.9D-04 0.00182 0.00047 0.07111 0.26921 1768.5
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 1.23369 0.00168
2 Stretch 2 3 1.23460 0.00165
3 Stretch 2 4 1.46879 0.00046
4 Stretch 4 5 1.38110 -0.00054
5 Stretch 4 12 1.39884 -0.00043
6 Stretch 5 6 1.48003 0.00027
7 Stretch 5 17 1.07675 -0.00040
8 Stretch 6 7 1.50057 -0.00182
9 Stretch 6 8 1.48254 -0.00029
10 Stretch 6 18 1.09011 -0.00060
11 Stretch 7 19 0.96185 -0.00111
12 Stretch 8 9 1.38580 0.00017
13 Stretch 8 11 1.38003 -0.00052
14 Stretch 9 10 1.42283 -0.00027
15 Stretch 10 20 1.08968 0.00009
16 Stretch 10 21 1.09434 0.00002
17 Stretch 10 22 1.09201 0.00018
18 Stretch 11 12 1.40342 0.00074
19 Stretch 11 14 1.46817 0.00063
20 Stretch 12 13 1.07328 -0.00002
21 Stretch 14 15 1.23142 0.00169
22 Stretch 14 16 1.22776 -0.00091
23 Bend 1 2 3 122.82168 0.00089
24 Bend 1 2 4 118.61811 -0.00030
25 Bend 2 4 5 118.68505 0.00013
26 Bend 2 4 12 117.48760 -0.00027
27 Bend 3 2 4 118.56019 -0.00060
28 Bend 4 5 6 119.46320 0.00008
29 Bend 4 5 17 119.60615 -0.00040
30 Bend 4 12 11 114.28536 -0.00030
31 Bend 4 12 13 122.66863 -0.00001
32 Bend 5 4 12 123.69368 0.00014
33 Bend 5 6 7 113.07431 0.00021
34 Bend 5 6 8 109.15777 -0.00016
35 Bend 5 6 18 111.52061 -0.00009
36 Bend 6 5 17 120.06697 0.00025
37 Bend 6 7 19 106.02701 0.00003
38 Bend 6 8 9 118.36643 -0.00011
39 Bend 6 8 11 119.39547 -0.00005
40 Bend 7 6 8 112.52653 0.00024
41 Bend 7 6 18 99.53872 -0.00023
42 Bend 8 6 18 110.77498 0.00003
43 Bend 8 9 10 114.37541 -0.00005
44 Bend 8 11 12 124.03951 0.00004
45 Bend 8 11 14 119.70898 0.00025
46 Bend 9 8 11 121.12397 0.00012
47 Bend 9 10 20 106.74508 0.00014
48 Bend 9 10 21 111.45017 0.00023
49 Bend 9 10 22 110.56600 -0.00020
50 Bend 11 12 13 122.20566 0.00022
51 Bend 11 14 15 117.75490 0.00002
52 Bend 11 14 16 118.51707 -0.00018
53 Bend 12 11 14 116.11052 -0.00030
54 Bend 15 14 16 123.69893 0.00014
55 Bend 20 10 21 108.95882 -0.00008
56 Bend 20 10 22 109.63857 -0.00001
57 Bend 21 10 22 109.42577 -0.00009
58 Torsion 1 2 4 5 -2.54942 -0.00017
59 Torsion 1 2 4 12 -178.50338 -0.00005
60 Torsion 2 4 5 6 168.10207 -0.00026
61 Torsion 2 4 5 17 -1.26899 0.00015
62 Torsion 2 4 12 11 168.98371 -0.00001
63 Torsion 2 4 12 13 -0.72160 0.00052
64 Torsion 3 2 4 5 177.49250 -0.00014
65 Torsion 3 2 4 12 1.53854 -0.00003
66 Torsion 4 5 6 7 -91.95244 0.00022
67 Torsion 4 5 6 8 34.12229 0.00057
68 Torsion 4 5 6 18 156.84857 0.00044
69 Torsion 4 12 11 8 8.64362 0.00014
70 Torsion 4 12 11 14 -167.01414 0.00034
71 Torsion 5 4 12 11 -6.74978 0.00011
72 Torsion 5 4 12 13 -176.45509 0.00064
73 Torsion 5 6 7 19 64.33365 0.00028
74 Torsion 5 6 8 9 159.65090 -0.00004
75 Torsion 5 6 8 11 -32.27496 -0.00025
76 Torsion 6 5 4 12 -16.21238 -0.00040
77 Torsion 6 8 9 10 -85.34359 0.00009
78 Torsion 6 8 11 12 12.46464 0.00005
79 Torsion 6 8 11 14 -172.02484 -0.00018
80 Torsion 7 6 5 17 77.36890 -0.00026
81 Torsion 7 6 8 9 -73.96011 0.00029
82 Torsion 7 6 8 11 94.11403 0.00008
83 Torsion 8 6 5 17 -156.55637 0.00009
84 Torsion 8 6 7 19 -59.92024 0.00014
85 Torsion 8 9 10 20 176.46835 0.00002
86 Torsion 8 9 10 21 57.60398 -0.00010
87 Torsion 8 9 10 22 -64.33916 -0.00002
88 Torsion 8 11 12 13 178.40223 -0.00041
89 Torsion 8 11 14 15 130.80502 -0.00006
90 Torsion 8 11 14 16 -51.08371 -0.00067
91 Torsion 9 8 6 18 36.47960 0.00016
92 Torsion 9 8 11 12 -179.79894 -0.00020
93 Torsion 9 8 11 14 -4.28842 -0.00042
94 Torsion 10 9 8 11 106.79724 0.00033
95 Torsion 11 8 6 18 -155.44625 -0.00005
96 Torsion 12 4 5 17 174.41656 0.00001
97 Torsion 12 11 14 15 -53.33738 -0.00026
98 Torsion 12 11 14 16 124.77389 -0.00087
99 Torsion 13 12 11 14 2.74447 -0.00021
100 Torsion 17 5 6 18 -33.83009 -0.00005
101 Torsion 18 6 7 19 -177.24767 0.00013
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.46739E-07
Largest S eigenvalue : 6.62462E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.47D-07 1.47D-06 2.19D-06 5.79D-06 6.62D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1688.1
Time prior to 1st pass: 1688.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8968162681 -1.86D+03 3.54D-04 1.31D-02 1697.9
d= 0,ls=0.0,diis 2 -831.8987151646 -1.90D-03 6.65D-05 2.96D-04 1707.6
d= 0,ls=0.0,diis 3 -831.8986357587 7.94D-05 4.75D-05 1.20D-03 1717.4
d= 0,ls=0.0,diis 4 -831.8987486101 -1.13D-04 1.28D-05 8.11D-05 1727.1
d= 0,ls=0.0,diis 5 -831.8987545138 -5.90D-06 6.79D-06 2.10D-05 1736.9
d= 0,ls=0.0,diis 6 -831.8987566305 -2.12D-06 2.47D-06 9.66D-07 1746.7
d= 0,ls=0.0,diis 7 -831.8987567158 -8.53D-08 1.02D-06 3.88D-07 1756.4
Total DFT energy = -831.898756715753
One electron energy = -3194.242478371317
Coulomb energy = 1440.636629556103
Exchange-Corr. energy = -106.104318233044
Nuclear repulsion energy = 1027.811410332504
Numeric. integr. density = 112.000043938019
Total iterative time = 68.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004023D+01
MO Center= 3.7D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565195 5 C s 118 0.452651 5 C s
Vector 16 Occ=2.000000D+00 E=-1.111273D+00
MO Center= -6.0D-01, 9.5D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389767 14 N s 422 0.271754 16 O s
393 0.265530 15 O s 368 0.166047 14 N s
426 0.157968 16 O s 397 0.151887 15 O s
Vector 17 Occ=2.000000D+00 E=-1.100761D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390688 2 N s 6 0.269540 1 O s
64 0.266004 3 O s 10 0.158387 1 O s
68 0.155292 3 O s 39 0.150078 2 N s
Vector 18 Occ=2.000000D+00 E=-9.401978D-01
MO Center= -1.0D+00, -3.6D-01, -1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.356638 9 O s 393 -0.260866 15 O s
422 0.239205 16 O s 242 0.230277 9 O s
397 -0.176989 15 O s 426 0.154097 16 O s
Vector 19 Occ=2.000000D+00 E=-9.340499D-01
MO Center= -9.9D-01, -3.2D-01, -1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.348770 9 O s 422 -0.268071 16 O s
393 0.251768 15 O s 242 0.225023 9 O s
426 -0.193190 16 O s 397 0.174533 15 O s
Vector 20 Occ=2.000000D+00 E=-9.258683D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.359045 3 O s 6 0.356328 1 O s
68 -0.265534 3 O s 10 0.263959 1 O s
37 -0.161021 2 N py
Vector 21 Occ=2.000000D+00 E=-8.722160D-01
MO Center= -1.9D+00, -1.0D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503352 7 O s 184 0.348237 7 O s
176 -0.170839 7 O s 151 0.167886 6 C s
Vector 22 Occ=2.000000D+00 E=-7.484570D-01
MO Center= 1.1D-01, 2.2D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.256157 11 C s 93 0.238453 4 C s
325 0.212993 12 C s
Vector 23 Occ=2.000000D+00 E=-6.933140D-01
MO Center= 3.6D-01, 4.1D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.251813 4 C s 296 -0.238279 11 C s
372 0.158279 14 N s
Vector 24 Occ=2.000000D+00 E=-6.416669D-01
MO Center= -4.1D-01, -6.5D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.266293 6 C s 209 0.205487 8 C s
122 0.166292 5 C s
Vector 25 Occ=2.000000D+00 E=-6.006542D-01
MO Center= -4.8D-01, -1.6D+00, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354885 10 C s
Vector 26 Occ=2.000000D+00 E=-5.754999D-01
MO Center= 1.2D-01, 4.0D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287692 12 C s 364 -0.221798 14 N s
Vector 27 Occ=2.000000D+00 E=-5.360321D-01
MO Center= 4.9D-02, -7.0D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.217799 5 C s 209 -0.206835 8 C s
35 -0.195007 2 N s 267 -0.191546 10 C s
238 0.162858 9 O s
Vector 28 Occ=2.000000D+00 E=-5.020624D-01
MO Center= -4.4D-01, -4.3D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246865 6 C s 325 0.169257 12 C s
Vector 29 Occ=2.000000D+00 E=-4.599810D-01
MO Center= 1.4D-02, 5.3D-01, -9.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.215538 16 O s 422 -0.201591 16 O s
364 0.199262 14 N s 397 -0.175541 15 O s
393 -0.170812 15 O s
Vector 30 Occ=2.000000D+00 E=-4.451323D-01
MO Center= 9.7D-01, 7.7D-01, 7.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.196958 1 O s 68 0.182029 3 O s
6 0.180449 1 O s 35 -0.166692 2 N s
64 0.166332 3 O s
Vector 31 Occ=2.000000D+00 E=-4.194772D-01
MO Center= -5.0D-01, 3.5D-01, -1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.251763 14 N px 361 0.166311 14 N px
369 0.156930 14 N px
Vector 32 Occ=2.000000D+00 E=-4.078693D-01
MO Center= 1.9D+00, 1.1D+00, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236902 2 N px 38 -0.181226 2 N pz
32 0.155375 2 N px 40 0.151972 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041923D-01
MO Center= -5.7D-01, 3.5D-01, -2.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.203422 16 O s 397 0.200241 15 O s
395 0.172259 15 O py 422 -0.165429 16 O s
425 0.163949 16 O pz 393 0.162639 15 O s
Vector 34 Occ=2.000000D+00 E=-4.024210D-01
MO Center= -1.5D-01, -1.1D-02, -7.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.143627 15 O s 366 -0.139370 14 N py
Vector 35 Occ=2.000000D+00 E=-3.929241D-01
MO Center= 1.7D+00, 1.0D+00, 1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.236650 1 O s 68 -0.214040 3 O s
6 0.189859 1 O s 9 0.176444 1 O pz
37 0.171152 2 N py 64 -0.171076 3 O s
66 -0.167317 3 O py 38 -0.161343 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.823744D-01
MO Center= -5.5D-02, -3.3D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.177462 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679350D-01
MO Center= -9.5D-01, -5.5D-01, 4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.203439 7 O py
Vector 38 Occ=2.000000D+00 E=-3.541382D-01
MO Center= -8.0D-01, -1.6D+00, -9.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.174230 10 C py 239 0.159097 9 O px
Vector 39 Occ=2.000000D+00 E=-3.496016D-01
MO Center= -8.2D-01, -1.4D+00, -8.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.184642 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.208308D-01
MO Center= -3.5D-01, -1.1D+00, -4.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 -0.130082 22 H s 328 0.123107 12 C pz
298 -0.120428 11 C py
Vector 41 Occ=2.000000D+00 E=-3.059326D-01
MO Center= -9.2D-01, -1.5D+00, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.187460 6 C py 181 0.176703 7 O px
Vector 42 Occ=2.000000D+00 E=-3.005252D-01
MO Center= -1.1D-01, -1.6D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.155836 12 C py
Vector 43 Occ=2.000000D+00 E=-2.642434D-01
MO Center= 3.6D-02, -5.1D-01, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.171284 17 H s 125 0.167212 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.460702D-01
MO Center= -1.2D+00, -1.7D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.225607 9 O px 243 0.195420 9 O px
235 0.155539 9 O px 477 0.155346 20 H s
268 -0.152728 10 C px
Vector 45 Occ=2.000000D+00 E=-2.338808D-01
MO Center= -1.1D+00, -9.8D-01, 8.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.191262 7 O py 184 -0.178599 7 O s
Vector 46 Occ=2.000000D+00 E=-2.212035D-01
MO Center= -3.9D-01, 1.3D-01, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.137879 11 C px 326 0.134523 12 C px
396 -0.124228 15 O pz
Vector 47 Occ=2.000000D+00 E=-2.040221D-01
MO Center= -5.7D-01, 7.8D-01, -2.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.250130 15 O px 398 0.224182 15 O px
423 -0.209487 16 O px 427 -0.189784 16 O px
390 0.172562 15 O px 307 0.164095 11 C pz
424 -0.164144 16 O py 428 -0.156339 16 O py
Vector 48 Occ=2.000000D+00 E=-1.989731D-01
MO Center= -2.6D-01, 7.0D-01, -1.6D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.214734 16 O px 427 0.198440 16 O px
372 -0.196789 14 N s 307 -0.185636 11 C pz
425 0.173979 16 O pz 429 0.153588 16 O pz
396 0.150975 15 O pz
Vector 49 Occ=2.000000D+00 E=-1.945554D-01
MO Center= 2.2D+00, 1.3D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.244739 3 O px 69 0.223263 3 O px
7 -0.206473 1 O px 11 -0.188793 1 O px
9 0.175695 1 O pz 61 0.168415 3 O px
13 0.157789 1 O pz 8 0.150734 1 O py
Vector 50 Occ=2.000000D+00 E=-1.918836D-01
MO Center= 1.5D+00, 1.2D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.201135 3 O pz 71 0.192621 3 O pz
7 0.184947 1 O px 43 0.168691 2 N s
11 0.167181 1 O px 65 0.151916 3 O px
Vector 51 Occ=2.000000D+00 E=-1.840682D-01
MO Center= -4.2D-01, 7.8D-01, -1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.276273 15 O pz 400 0.260791 15 O pz
424 0.240249 16 O py 428 0.212509 16 O py
392 0.191121 15 O pz 420 0.167752 16 O py
Vector 52 Occ=2.000000D+00 E=-1.720489D-01
MO Center= 1.5D+00, 7.5D-01, 1.9D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.251562 1 O py 67 -0.233539 3 O pz
12 0.229040 1 O py 71 -0.213494 3 O pz
131 -0.213817 5 C px 132 -0.205232 5 C py
162 -0.199082 6 C pz 217 -0.193257 8 C s
4 0.175879 1 O py 7 0.175921 1 O px
Vector 53 Occ=2.000000D+00 E=-1.712707D-01
MO Center= -9.2D-01, -8.7D-01, 6.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189247 9 O pz 245 0.182148 9 O pz
183 0.164042 7 O pz 187 0.155572 7 O pz
240 -0.154509 9 O py
Vector 54 Occ=2.000000D+00 E=-1.480818D-01
MO Center= -1.2D+00, -1.1D+00, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224665 7 O pz 187 0.219811 7 O pz
241 -0.194020 9 O pz 245 -0.193113 9 O pz
179 0.156691 7 O pz 219 -0.151023 8 C py
Vector 55 Occ=2.000000D+00 E=-1.291839D-01
MO Center= -1.8D-01, -7.5D-02, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.176809 11 C px
Vector 56 Occ=2.000000D+00 E=-4.721546D-02
MO Center= -1.8D-01, -3.7D-01, 5.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177852 8 C px 326 -0.176153 12 C px
330 -0.176104 12 C px 214 0.169708 8 C px
372 -0.158002 14 N s 219 -0.153710 8 C py
131 0.150939 5 C px
Vector 57 Occ=0.000000D+00 E= 3.356167D-02
MO Center= 1.6D+00, 7.7D-01, 1.9D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.263014 2 N px 161 -0.247956 6 C py
36 0.226514 2 N px 307 0.204439 11 C pz
42 -0.196391 2 N pz 220 -0.194804 8 C pz
69 -0.176476 3 O px 131 -0.176236 5 C px
11 -0.169354 1 O px 38 -0.169590 2 N pz
Vector 58 Occ=0.000000D+00 E= 3.642250D-02
MO Center= -5.2D-01, 8.4D-01, -2.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.391388 14 N px 365 0.330711 14 N px
220 -0.316760 8 C pz 352 -0.279735 13 H s
427 -0.256470 16 O px 398 -0.251324 15 O px
373 0.238631 14 N px 130 0.230968 5 C s
218 0.228915 8 C px 423 -0.224477 16 O px
Vector 59 Occ=0.000000D+00 E= 8.219872D-02
MO Center= -8.8D-01, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.147132 10 C s 479 -2.040078 20 H s
489 -1.802370 21 H s 219 1.428476 8 C py
220 1.280536 8 C pz 499 -1.210010 22 H s
161 -1.094895 6 C py 271 0.843368 10 C s
459 -0.808854 18 H s 246 -0.789596 9 O s
Vector 60 Occ=0.000000D+00 E= 1.037372D-01
MO Center= -3.6D-01, -2.3D+00, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.538633 17 H s 459 2.638666 18 H s
133 -2.577213 5 C pz 479 -2.522625 20 H s
161 2.201411 6 C py 102 1.751414 4 C px
131 -1.621906 5 C px 275 1.566471 10 C s
43 -1.424290 2 N s 130 -1.298708 5 C s
Vector 61 Occ=0.000000D+00 E= 1.099573D-01
MO Center= -1.7D+00, -5.6D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.774339 6 C py 352 -2.614710 13 H s
479 -2.439194 20 H s 489 2.321321 21 H s
459 1.965732 18 H s 469 -1.822864 19 H s
335 1.779871 12 C py 275 -1.251381 10 C s
278 -1.161269 10 C pz 336 -1.161198 12 C pz
Vector 62 Occ=0.000000D+00 E= 1.174833D-01
MO Center= -1.5D-02, -1.5D+00, -1.7D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.293434 10 C s 219 4.167447 8 C py
352 -4.024088 13 H s 335 3.778228 12 C py
217 -3.596281 8 C s 499 -3.375626 22 H s
459 3.283642 18 H s 479 2.940485 20 H s
103 -2.631398 4 C py 162 -2.615413 6 C pz
Vector 63 Occ=0.000000D+00 E= 1.271396D-01
MO Center= -6.6D-01, -4.6D-01, 3.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.242949 10 C s 352 3.257220 13 H s
449 3.080079 17 H s 479 3.003022 20 H s
489 -2.360729 21 H s 307 -2.331602 11 C pz
217 -2.193152 8 C s 335 -2.058551 12 C py
133 -2.017462 5 C pz 220 1.939347 8 C pz
Vector 64 Occ=0.000000D+00 E= 1.297471D-01
MO Center= 7.3D-01, -1.2D+00, 8.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 6.901200 17 H s 133 -5.222320 5 C pz
352 -4.698890 13 H s 131 -4.019350 5 C px
459 -3.812479 18 H s 335 3.664106 12 C py
161 -3.285885 6 C py 219 2.696420 8 C py
499 2.143229 22 H s 104 2.056719 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.374962D-01
MO Center= -1.5D-01, -3.0D-01, -2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 1.285017 20 H s 219 1.232008 8 C py
335 1.070627 12 C py 489 -1.069624 21 H s
352 -1.044030 13 H s 372 0.994473 14 N s
275 -0.777574 10 C s 499 0.761519 22 H s
305 0.742333 11 C px 246 0.671928 9 O s
Vector 66 Occ=0.000000D+00 E= 1.391917D-01
MO Center= -6.4D-02, -1.8D+00, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.148578 18 H s 161 4.255758 6 C py
307 -3.489545 11 C pz 489 -3.237425 21 H s
499 2.925906 22 H s 104 -2.779480 4 C pz
275 2.697950 10 C s 220 2.641236 8 C pz
449 -2.336367 17 H s 372 -2.241605 14 N s
Vector 67 Occ=0.000000D+00 E= 1.512932D-01
MO Center= 1.0D-01, -1.9D+00, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.393373 18 H s 43 5.045743 2 N s
104 -4.591227 4 C pz 219 -4.444353 8 C py
489 -3.774088 21 H s 130 -3.495418 5 C s
101 -3.398488 4 C s 131 3.216333 5 C px
217 3.219492 8 C s 133 3.025489 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.637835D-01
MO Center= 7.2D-03, -1.3D-01, 1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.395709 18 H s 43 -4.600831 2 N s
102 3.779324 4 C px 489 -3.769950 21 H s
104 3.673146 4 C pz 161 3.670980 6 C py
449 -3.689202 17 H s 307 3.478155 11 C pz
499 2.312481 22 H s 372 2.231089 14 N s
Vector 69 Occ=0.000000D+00 E= 1.775812D-01
MO Center= -9.4D-02, -1.8D+00, -3.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.058173 18 H s 489 -4.031455 21 H s
161 3.531862 6 C py 479 3.333554 20 H s
449 -3.202411 17 H s 276 2.770305 10 C px
499 -2.155085 22 H s 159 -1.889674 6 C s
133 1.824703 5 C pz 275 1.833175 10 C s
Vector 70 Occ=0.000000D+00 E= 1.816010D-01
MO Center= -3.1D-01, -1.2D+00, -4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 3.860660 14 N s 161 -3.188312 6 C py
307 3.027641 11 C pz 160 2.408804 6 C px
449 -2.419493 17 H s 278 -2.262032 10 C pz
133 2.042927 5 C pz 489 1.866722 21 H s
188 1.818572 7 O s 430 -1.722113 16 O s
Vector 71 Occ=0.000000D+00 E= 1.874361D-01
MO Center= 9.2D-02, 4.9D-02, -9.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.290723 6 C py 307 -6.986092 11 C pz
459 6.961540 18 H s 217 5.372440 8 C s
219 -5.320151 8 C py 372 -5.194598 14 N s
103 4.769437 4 C py 352 -3.686313 13 H s
304 3.397169 11 C s 159 3.325943 6 C s
Vector 72 Occ=0.000000D+00 E= 1.911421D-01
MO Center= -9.6D-02, -3.9D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.984957 10 C s 220 4.156866 8 C pz
161 -3.655690 6 C py 459 -3.049600 18 H s
102 -2.724614 4 C px 131 2.670098 5 C px
336 -2.575509 12 C pz 132 2.340484 5 C py
306 -2.235197 11 C py 217 2.132321 8 C s
Vector 73 Occ=0.000000D+00 E= 1.974896D-01
MO Center= -5.8D-01, 5.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.415466 2 N s 372 4.485216 14 N s
275 -4.151860 10 C s 220 -4.116545 8 C pz
307 4.103852 11 C pz 72 -2.825207 3 O s
14 -2.573064 1 O s 103 -2.377986 4 C py
489 2.361311 21 H s 102 -2.298728 4 C px
Vector 74 Occ=0.000000D+00 E= 2.006326D-01
MO Center= -7.2D-02, -2.1D+00, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.213333 10 C s 219 7.874230 8 C py
161 -6.608108 6 C py 459 -6.579734 18 H s
220 5.247278 8 C pz 499 -3.934068 22 H s
217 -3.646434 8 C s 103 -3.192885 4 C py
277 3.181367 10 C py 305 2.344344 11 C px
Vector 75 Occ=0.000000D+00 E= 2.010412D-01
MO Center= -1.2D+00, -1.4D+00, -7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.877276 8 C pz 489 5.629961 21 H s
162 4.284553 6 C pz 130 -4.230235 5 C s
101 -3.699162 4 C s 103 3.390707 4 C py
43 -3.366373 2 N s 277 3.195684 10 C py
372 2.891517 14 N s 131 2.848808 5 C px
Vector 76 Occ=0.000000D+00 E= 2.123745D-01
MO Center= -5.5D-01, -1.1D+00, 1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.360152 6 C pz 217 5.843329 8 C s
459 -5.268337 18 H s 131 3.659916 5 C px
275 -3.668138 10 C s 43 3.594244 2 N s
159 3.556430 6 C s 306 -3.539822 11 C py
102 -3.307326 4 C px 161 -3.074454 6 C py
Vector 77 Occ=0.000000D+00 E= 2.136393D-01
MO Center= -6.0D-01, -1.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 5.382953 20 H s 219 4.924101 8 C py
401 -4.908168 15 O s 372 4.534085 14 N s
217 -3.950225 8 C s 305 3.851817 11 C px
275 -3.768758 10 C s 278 3.757824 10 C pz
374 3.638810 14 N py 161 -3.423551 6 C py
Vector 78 Occ=0.000000D+00 E= 2.191394D-01
MO Center= -3.4D-01, -8.0D-01, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.687046 10 C s 401 -4.242456 15 O s
499 -3.970070 22 H s 133 -2.991581 5 C pz
374 2.924931 14 N py 430 2.827216 16 O s
102 2.776614 4 C px 132 2.772189 5 C py
449 2.564914 17 H s 162 2.549299 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.251493D-01
MO Center= -2.5D-01, -4.3D-01, 3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.779962 14 N s 307 8.377233 11 C pz
104 6.807083 4 C pz 43 -6.151752 2 N s
220 -5.838806 8 C pz 160 -5.677834 6 C px
275 -5.214716 10 C s 401 -4.123799 15 O s
219 -4.087896 8 C py 336 -3.741487 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.290986D-01
MO Center= 5.0D-01, -3.5D-01, 1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.293984 8 C py 275 11.735767 10 C s
217 -10.952253 8 C s 131 -9.158995 5 C px
335 9.200278 12 C py 352 -7.306436 13 H s
133 -7.210748 5 C pz 162 -6.913127 6 C pz
103 -6.452032 4 C py 159 -5.771162 6 C s
Vector 81 Occ=0.000000D+00 E= 2.317104D-01
MO Center= 3.6D-02, -9.6D-01, 4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.996302 10 C s 132 -5.443470 5 C py
220 -5.252750 8 C pz 161 4.618528 6 C py
14 4.494785 1 O s 43 -3.902461 2 N s
217 -3.548999 8 C s 104 3.318123 4 C pz
159 -3.128909 6 C s 372 3.066537 14 N s
Vector 82 Occ=0.000000D+00 E= 2.370050D-01
MO Center= -1.1D-01, 4.3D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -6.510713 13 H s 335 6.440793 12 C py
305 -5.633962 11 C px 104 -5.148014 4 C pz
217 5.113705 8 C s 275 -5.019482 10 C s
218 4.751562 8 C px 132 3.767192 5 C py
162 3.646120 6 C pz 499 3.608470 22 H s
Vector 83 Occ=0.000000D+00 E= 2.385519D-01
MO Center= -5.9D-02, -1.7D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.763383 2 N s 218 5.716723 8 C px
220 5.474657 8 C pz 131 5.329305 5 C px
161 5.092204 6 C py 102 -4.760200 4 C px
104 -4.197098 4 C pz 72 -3.915044 3 O s
14 -3.870401 1 O s 305 -3.830452 11 C px
Vector 84 Occ=0.000000D+00 E= 2.440758D-01
MO Center= -2.6D-01, -1.1D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.414500 8 C s 275 -6.805555 10 C s
219 -6.367754 8 C py 449 -6.149187 17 H s
103 6.007332 4 C py 459 5.886915 18 H s
131 5.796924 5 C px 160 5.395893 6 C px
306 -4.715116 11 C py 133 4.685623 5 C pz
Vector 85 Occ=0.000000D+00 E= 2.483176D-01
MO Center= -7.7D-01, -4.2D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.630691 6 C pz 160 8.357156 6 C px
130 -8.123151 5 C s 219 -7.146741 8 C py
335 -6.127703 12 C py 103 5.987626 4 C py
217 5.971418 8 C s 132 5.661677 5 C py
101 -5.205140 4 C s 218 -4.891607 8 C px
Vector 86 Occ=0.000000D+00 E= 2.541874D-01
MO Center= 1.0D-01, -1.8D+00, 7.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.165769 5 C pz 449 -9.376421 17 H s
459 7.612506 18 H s 275 7.067902 10 C s
43 6.613874 2 N s 104 -5.553578 4 C pz
161 4.972149 6 C py 131 4.853173 5 C px
430 3.495458 16 O s 14 -3.218701 1 O s
Vector 87 Occ=0.000000D+00 E= 2.601970D-01
MO Center= 1.7D-01, -1.6D-01, 8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.210501 6 C pz 217 9.683645 8 C s
220 8.850056 8 C pz 131 8.658311 5 C px
130 -7.470443 5 C s 101 -6.380915 4 C s
132 6.401427 5 C py 159 5.839607 6 C s
160 5.766605 6 C px 104 -5.562625 4 C pz
Vector 88 Occ=0.000000D+00 E= 2.681551D-01
MO Center= -2.9D-01, -6.7D-02, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.804711 14 N s 131 -9.535511 5 C px
102 9.450241 4 C px 305 8.433256 11 C px
162 -6.477392 6 C pz 459 5.950967 18 H s
218 -5.647953 8 C px 307 5.645404 11 C pz
334 -5.183393 12 C px 104 4.923843 4 C pz
Vector 89 Occ=0.000000D+00 E= 2.704045D-01
MO Center= -1.7D-01, -5.8D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.478514 5 C px 132 6.785676 5 C py
489 -6.721295 21 H s 162 6.452708 6 C pz
307 6.229113 11 C pz 459 6.139665 18 H s
305 -5.938106 11 C px 430 -5.879806 16 O s
372 5.839357 14 N s 160 5.743747 6 C px
Vector 90 Occ=0.000000D+00 E= 2.744605D-01
MO Center= -8.2D-02, -4.5D-01, 7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.934551 11 C pz 336 -7.754487 12 C pz
162 7.261096 6 C pz 459 -6.329765 18 H s
133 -5.596779 5 C pz 104 5.545252 4 C pz
161 -4.876247 6 C py 372 4.786046 14 N s
220 -4.407946 8 C pz 352 -2.960935 13 H s
Vector 91 Occ=0.000000D+00 E= 2.811488D-01
MO Center= 1.3D-02, -1.2D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.748276 8 C pz 104 -10.969991 4 C pz
43 10.574683 2 N s 131 10.323632 5 C px
307 -10.118008 11 C pz 217 9.371153 8 C s
372 -7.921030 14 N s 162 7.792254 6 C pz
101 -7.292179 4 C s 160 7.319677 6 C px
Vector 92 Occ=0.000000D+00 E= 2.859883D-01
MO Center= 4.6D-01, 7.0D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.797719 14 N s 132 -9.602837 5 C py
307 8.437402 11 C pz 45 -7.994048 2 N py
162 -7.961276 6 C pz 14 -7.882083 1 O s
217 -7.349867 8 C s 131 -7.112376 5 C px
401 -7.112991 15 O s 72 6.655404 3 O s
Vector 93 Occ=0.000000D+00 E= 2.887259D-01
MO Center= 1.2D-01, -2.8D-02, 9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.721174 8 C s 131 17.533447 5 C px
162 16.420845 6 C pz 132 16.298260 5 C py
220 15.543001 8 C pz 130 -14.979861 5 C s
160 14.962282 6 C px 101 -13.022580 4 C s
104 -12.424343 4 C pz 307 -11.790973 11 C pz
Vector 94 Occ=0.000000D+00 E= 2.904674D-01
MO Center= 1.9D-01, 1.5D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.503674 2 N s 306 -8.805988 11 C py
220 8.570751 8 C pz 132 8.515336 5 C py
102 -6.875781 4 C px 131 6.773048 5 C px
160 6.470390 6 C px 104 -6.428281 4 C pz
72 -5.922042 3 O s 161 -5.871463 6 C py
Vector 95 Occ=0.000000D+00 E= 2.962348D-01
MO Center= -4.0D-01, -5.6D-01, -7.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.899382 11 C pz 372 11.315471 14 N s
161 -11.105480 6 C py 220 -9.652137 8 C pz
103 -9.292561 4 C py 219 8.161833 8 C py
217 -7.088646 8 C s 45 6.646842 2 N py
72 -6.428352 3 O s 104 6.050332 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.005146D-01
MO Center= 1.2D-01, -2.3D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.597907 2 N s 220 -9.775050 8 C pz
102 -8.426409 4 C px 104 -7.189285 4 C pz
219 -7.155949 8 C py 14 -6.981160 1 O s
275 -5.968588 10 C s 103 -5.571458 4 C py
217 -5.311513 8 C s 306 5.173938 11 C py
Vector 97 Occ=0.000000D+00 E= 3.052349D-01
MO Center= 1.8D-01, -1.6D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -14.869564 8 C py 131 14.035983 5 C px
43 10.854793 2 N s 162 10.900508 6 C pz
217 10.888462 8 C s 104 -10.289332 4 C pz
102 -8.435423 4 C px 132 7.386143 5 C py
101 -7.327500 4 C s 130 -7.346029 5 C s
Vector 98 Occ=0.000000D+00 E= 3.134111D-01
MO Center= -4.2D-02, -5.8D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.435384 14 N s 307 11.157314 11 C pz
275 6.302814 10 C s 306 -5.772861 11 C py
131 5.467243 5 C px 336 -4.928811 12 C pz
130 -4.859198 5 C s 162 4.485062 6 C pz
161 -3.914198 6 C py 401 -3.461615 15 O s
Vector 99 Occ=0.000000D+00 E= 3.226612D-01
MO Center= 4.1D-01, 2.9D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.896310 2 N s 162 6.258287 6 C pz
132 4.970241 5 C py 130 -4.771952 5 C s
160 4.584732 6 C px 459 -4.587103 18 H s
336 -4.397844 12 C pz 104 -4.106145 4 C pz
217 4.002416 8 C s 218 -3.939737 8 C px
Vector 100 Occ=0.000000D+00 E= 3.335170D-01
MO Center= 4.3D-02, -4.6D-01, 7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.770134 8 C pz 275 10.493434 10 C s
307 -9.885115 11 C pz 43 -7.413239 2 N s
372 -6.936625 14 N s 219 6.165830 8 C py
336 4.189079 12 C pz 430 4.039484 16 O s
459 -3.943962 18 H s 159 3.698986 6 C s
Vector 101 Occ=0.000000D+00 E= 3.346481D-01
MO Center= -2.0D-01, 3.9D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.113389 14 N s 43 -9.145123 2 N s
307 9.107647 11 C pz 104 7.546243 4 C pz
336 -5.248568 12 C pz 102 4.512587 4 C px
14 3.612523 1 O s 374 -3.589972 14 N py
430 -3.577313 16 O s 46 -3.156920 2 N pz
Vector 102 Occ=0.000000D+00 E= 3.402753D-01
MO Center= 6.0D-01, -5.0D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.280338 8 C s 219 -20.433561 8 C py
162 15.858725 6 C pz 131 15.010741 5 C px
103 14.688863 4 C py 43 -13.822239 2 N s
160 13.380137 6 C px 130 -11.225381 5 C s
132 10.705771 5 C py 101 -10.186437 4 C s
Vector 103 Occ=0.000000D+00 E= 3.455121D-01
MO Center= -7.2D-01, -1.2D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.673878 14 N s 220 4.939078 8 C pz
401 -4.024877 15 O s 161 3.446437 6 C py
307 3.093229 11 C pz 43 3.004517 2 N s
130 -2.970420 5 C s 97 -2.882393 4 C s
213 -2.750508 8 C s 300 -2.682043 11 C s
Vector 104 Occ=0.000000D+00 E= 3.512843D-01
MO Center= -4.1D-01, -3.3D-01, 2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.342562 11 C pz 220 -7.931899 8 C pz
275 -7.843816 10 C s 104 7.385314 4 C pz
336 -6.568847 12 C pz 372 6.502918 14 N s
306 -5.080868 11 C py 133 -4.101921 5 C pz
132 -4.003442 5 C py 103 3.714144 4 C py
Vector 105 Occ=0.000000D+00 E= 3.613838D-01
MO Center= -3.8D-01, -6.1D-02, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.235603 8 C pz 275 11.802026 10 C s
101 -7.910214 4 C s 130 -7.827558 5 C s
131 7.241159 5 C px 307 -7.201371 11 C pz
132 6.673892 5 C py 162 6.624448 6 C pz
160 6.257248 6 C px 104 -5.920150 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.671677D-01
MO Center= -1.9D-01, 1.5D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.973349 14 N s 104 -6.431275 4 C pz
131 4.997137 5 C px 305 -4.821473 11 C px
133 4.599672 5 C pz 132 4.371349 5 C py
130 -4.271609 5 C s 375 4.143175 14 N pz
306 -3.866809 11 C py 336 3.788312 12 C pz
Vector 107 Occ=0.000000D+00 E= 3.715392D-01
MO Center= 2.9D-01, -3.8D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.913673 8 C s 220 15.702290 8 C pz
131 14.248211 5 C px 372 -12.317752 14 N s
132 11.659210 5 C py 101 -10.847613 4 C s
162 10.729566 6 C pz 130 -9.337403 5 C s
103 9.187253 4 C py 307 -9.113947 11 C pz
Vector 108 Occ=0.000000D+00 E= 3.769179D-01
MO Center= 3.0D-01, 1.9D-02, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.613850 11 C pz 372 8.892695 14 N s
133 6.151865 5 C pz 336 -6.074423 12 C pz
449 -5.122597 17 H s 132 -3.838660 5 C py
374 -3.570090 14 N py 334 -3.493909 12 C px
430 -3.410119 16 O s 126 3.200043 5 C s
Vector 109 Occ=0.000000D+00 E= 3.833138D-01
MO Center= 3.2D-01, -6.2D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 17.819528 5 C px 220 14.565397 8 C pz
217 13.402703 8 C s 132 11.383231 5 C py
162 11.341969 6 C pz 160 9.490983 6 C px
133 8.953424 5 C pz 101 -8.824826 4 C s
130 -8.620944 5 C s 104 -8.209923 4 C pz
Vector 110 Occ=0.000000D+00 E= 3.871415D-01
MO Center= 2.1D-01, 1.4D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.340681 10 C s 161 -4.488249 6 C py
219 4.056080 8 C py 401 -3.953348 15 O s
374 3.739494 14 N py 335 3.455406 12 C py
336 3.373185 12 C pz 459 -3.355212 18 H s
43 -2.799581 2 N s 306 -2.799661 11 C py
Vector 111 Occ=0.000000D+00 E= 3.940675D-01
MO Center= 2.4D-02, -3.3D-01, 7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.638445 10 C s 217 -7.866928 8 C s
219 6.629252 8 C py 132 -6.193473 5 C py
131 -4.602971 5 C px 159 -4.283967 6 C s
162 -4.176630 6 C pz 459 3.837809 18 H s
155 -3.589978 6 C s 336 3.391296 12 C pz
Vector 112 Occ=0.000000D+00 E= 3.968701D-01
MO Center= -1.0D-01, -4.7D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 22.144503 10 C s 219 14.759451 8 C py
220 10.300054 8 C pz 305 7.425186 11 C px
161 -5.760064 6 C py 277 4.465389 10 C py
218 -4.364034 8 C px 335 4.121334 12 C py
132 4.043543 5 C py 217 -4.063509 8 C s
Vector 113 Occ=0.000000D+00 E= 4.000390D-01
MO Center= 2.2D-02, -6.4D-02, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.274087 6 C py 219 -10.571000 8 C py
104 -9.716716 4 C pz 220 9.429435 8 C pz
130 -9.249053 5 C s 101 -8.476888 4 C s
217 7.649119 8 C s 131 7.130013 5 C px
103 6.575162 4 C py 43 6.423738 2 N s
Vector 114 Occ=0.000000D+00 E= 4.024874D-01
MO Center= 1.1D-01, 6.9D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.734864 8 C pz 130 -11.616847 5 C s
335 -11.546071 12 C py 162 10.424553 6 C pz
334 -10.054977 12 C px 160 9.307810 6 C px
131 8.422600 5 C px 352 8.449192 13 H s
103 8.244738 4 C py 101 -8.072376 4 C s
Vector 115 Occ=0.000000D+00 E= 4.113274D-01
MO Center= -8.5D-01, -8.4D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.245457 8 C s 220 12.055721 8 C pz
307 -11.558971 11 C pz 160 10.126139 6 C px
162 10.056906 6 C pz 104 -8.328985 4 C pz
130 -8.052152 5 C s 132 7.791603 5 C py
101 -7.724359 4 C s 103 7.732610 4 C py
Vector 116 Occ=0.000000D+00 E= 4.171148D-01
MO Center= -1.2D-01, -2.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.568055 11 C pz 161 -12.726016 6 C py
459 -8.569915 18 H s 372 8.408099 14 N s
336 -7.523654 12 C pz 220 -6.922897 8 C pz
275 -5.960007 10 C s 306 -5.923734 11 C py
132 4.520430 5 C py 218 -4.110935 8 C px
Vector 117 Occ=0.000000D+00 E= 4.206134D-01
MO Center= -1.0D-01, 2.7D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.068708 4 C pz 161 6.866742 6 C py
305 5.817206 11 C px 459 5.635388 18 H s
162 -5.446479 6 C pz 217 -4.716439 8 C s
132 -4.685762 5 C py 131 -4.526340 5 C px
130 4.416360 5 C s 46 -4.126196 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.265310D-01
MO Center= -3.1D-01, -2.9D-02, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -9.787087 11 C pz 220 9.439252 8 C pz
103 9.100737 4 C py 372 -8.611886 14 N s
45 -8.322945 2 N py 72 6.207515 3 O s
217 6.055417 8 C s 14 -5.617340 1 O s
133 5.606404 5 C pz 335 -5.020387 12 C py
Vector 119 Occ=0.000000D+00 E= 4.322454D-01
MO Center= -7.5D-02, -4.5D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 8.826003 14 N py 133 7.960252 5 C pz
220 -7.654581 8 C pz 430 5.809932 16 O s
104 -5.771326 4 C pz 449 -5.741027 17 H s
46 5.511083 2 N pz 219 -5.519586 8 C py
132 -5.203016 5 C py 126 4.924169 5 C s
Vector 120 Occ=0.000000D+00 E= 4.380815D-01
MO Center= -2.2D-01, 1.4D-01, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.111739 14 N s 104 -5.139609 4 C pz
220 4.736218 8 C pz 373 4.729249 14 N px
132 4.568024 5 C py 307 -4.201600 11 C pz
162 4.118216 6 C pz 131 3.779665 5 C px
213 3.780662 8 C s 219 -3.785744 8 C py
Vector 121 Occ=0.000000D+00 E= 4.402678D-01
MO Center= 1.3D-01, -1.8D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.544341 8 C pz 132 9.824364 5 C py
160 6.653201 6 C px 217 6.095623 8 C s
162 5.804902 6 C pz 336 -5.523225 12 C pz
102 5.310310 4 C px 130 -5.121465 5 C s
300 5.061215 11 C s 218 -4.875432 8 C px
Vector 122 Occ=0.000000D+00 E= 4.459027D-01
MO Center= -6.5D-01, 3.3D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.816021 8 C py 306 -8.982158 11 C py
374 8.280540 14 N py 335 7.824919 12 C py
104 7.504090 4 C pz 430 5.584808 16 O s
46 -5.547653 2 N pz 305 5.081564 11 C px
401 -4.749557 15 O s 132 -4.299625 5 C py
Vector 123 Occ=0.000000D+00 E= 4.491935D-01
MO Center= -1.7D-01, 2.0D-01, -7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.519275 11 C pz 162 5.397444 6 C pz
220 -5.420215 8 C pz 336 -5.036104 12 C pz
375 -4.960193 14 N pz 104 4.762222 4 C pz
44 4.690049 2 N px 275 4.269806 10 C s
374 4.167329 14 N py 218 -3.943354 8 C px
Vector 124 Occ=0.000000D+00 E= 4.524550D-01
MO Center= -1.3D+00, -4.7D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -6.597274 8 C pz 218 6.338924 8 C px
275 -6.180738 10 C s 374 4.808143 14 N py
430 4.808581 16 O s 160 -4.721564 6 C px
162 4.673121 6 C pz 305 -4.502535 11 C px
133 -4.195470 5 C pz 372 -4.210314 14 N s
Vector 125 Occ=0.000000D+00 E= 4.565947D-01
MO Center= -4.7D-01, 1.1D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.400002 8 C py 103 -9.283987 4 C py
217 -8.636768 8 C s 131 -7.445802 5 C px
162 -6.686354 6 C pz 275 6.019522 10 C s
45 5.949081 2 N py 104 5.875006 4 C pz
130 5.589614 5 C s 133 -5.463301 5 C pz
Vector 126 Occ=0.000000D+00 E= 4.636846D-01
MO Center= -2.4D-01, -4.6D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.673296 8 C s 220 14.769593 8 C pz
103 11.974495 4 C py 131 11.388788 5 C px
219 -9.762763 8 C py 159 9.677657 6 C s
307 -9.510580 11 C pz 130 -9.094626 5 C s
162 8.802796 6 C pz 101 -8.650713 4 C s
Vector 127 Occ=0.000000D+00 E= 4.692506D-01
MO Center= 5.2D-01, 3.5D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.798424 11 C pz 336 -7.667697 12 C pz
375 -7.633574 14 N pz 220 -7.289916 8 C pz
401 5.866813 15 O s 218 5.819576 8 C px
46 -5.252824 2 N pz 104 4.882663 4 C pz
305 -4.373706 11 C px 271 4.170382 10 C s
Vector 128 Occ=0.000000D+00 E= 4.722057D-01
MO Center= -8.2D-01, -5.1D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.325196 5 C px 217 10.689098 8 C s
162 10.038586 6 C pz 220 9.983189 8 C pz
132 6.980947 5 C py 159 6.967567 6 C s
372 6.629168 14 N s 430 -5.927079 16 O s
101 -5.339984 4 C s 307 -4.780580 11 C pz
Vector 129 Occ=0.000000D+00 E= 4.764933D-01
MO Center= -2.1D-01, -9.5D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.390745 14 N s 43 8.244657 2 N s
162 6.936600 6 C pz 72 -5.290936 3 O s
307 5.218430 11 C pz 131 4.846483 5 C px
102 -4.762530 4 C px 213 -4.755747 8 C s
14 -4.718060 1 O s 97 4.238919 4 C s
Vector 130 Occ=0.000000D+00 E= 4.807121D-01
MO Center= -6.5D-01, -4.5D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.543604 8 C pz 372 -15.768744 14 N s
131 12.050405 5 C px 307 -11.299499 11 C pz
217 10.980979 8 C s 101 -8.809172 4 C s
159 8.110636 6 C s 132 7.676930 5 C py
104 -7.596938 4 C pz 130 -6.602975 5 C s
Vector 131 Occ=0.000000D+00 E= 4.825471D-01
MO Center= 5.0D-01, -1.1D-02, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.217943 2 N s 372 7.846289 14 N s
155 -6.644176 6 C s 104 -5.950783 4 C pz
130 -5.474620 5 C s 14 -5.046296 1 O s
160 4.954138 6 C px 162 4.757069 6 C pz
352 -4.766114 13 H s 335 4.666846 12 C py
Vector 132 Occ=0.000000D+00 E= 4.916722D-01
MO Center= -5.2D-01, -2.4D-01, -7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.605038 14 N s 401 -8.707119 15 O s
162 -8.320964 6 C pz 43 8.016605 2 N s
430 -6.518876 16 O s 133 6.400851 5 C pz
72 -5.452825 3 O s 217 -5.222798 8 C s
159 -5.090373 6 C s 307 4.885757 11 C pz
Vector 133 Occ=0.000000D+00 E= 4.953790D-01
MO Center= -1.4D-01, -2.1D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 18.457142 6 C px 131 17.399507 5 C px
217 17.162599 8 C s 132 16.215169 5 C py
162 14.031080 6 C pz 220 12.818340 8 C pz
101 -12.008433 4 C s 130 -11.268328 5 C s
219 -10.366036 8 C py 218 -10.260734 8 C px
Vector 134 Occ=0.000000D+00 E= 5.044762D-01
MO Center= -4.3D-01, 1.4D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -11.553361 5 C px 104 11.368599 4 C pz
217 -8.055149 8 C s 130 7.888470 5 C s
220 -7.768709 8 C pz 133 -7.455524 5 C pz
188 -7.289200 7 O s 132 -7.117384 5 C py
101 7.049442 4 C s 103 -6.994397 4 C py
center of mass
--------------
x = -0.08087481 y = -0.04448077 z = 0.03710990
moments of inertia (a.u.)
------------------
4260.296185743068 -844.617222931134 -1143.770965603255
-844.617222931134 4195.981032540887 -236.896796864768
-1143.770965603255 -236.896796864768 2955.564091976990
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.047302 6.162906 6.162906 -12.373114
1 0 1 0 -0.992415 7.150496 7.150496 -15.293408
1 0 0 1 -0.691249 -1.705437 -1.705437 2.719626
2 2 0 0 -82.647530 -412.283840 -412.283840 741.920150
2 1 1 0 -7.583157 -225.196013 -225.196013 442.808870
2 1 0 1 -8.979922 -292.791720 -292.791720 576.603518
2 0 2 0 -73.983613 -451.025873 -451.025873 828.068133
2 0 1 1 3.200039 -68.447766 -68.447766 140.095572
2 0 0 2 -91.016501 -754.938785 -754.938785 1418.861069
Line search:
step= 1.00 grad=-3.5D-04 hess= 1.1D-04 energy= -831.898757 mode=downhill
new step= 1.55 predicted energy= -831.898790
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.26088451 0.43985384 3.08931085
2 N 7.0000 1.87835809 1.02084504 2.07152193
3 O 8.0000 2.33080546 2.11579581 1.72058053
4 C 6.0000 0.84417697 0.38576770 1.24423118
5 C 6.0000 0.36562036 -0.85637121 1.61994690
6 C 6.0000 -0.83171719 -1.41400787 0.95146454
7 O 8.0000 -2.10591519 -1.11624839 1.68391063
8 C 6.0000 -0.87226815 -0.94299035 -0.46140075
9 O 8.0000 -1.63750347 -1.66313709 -1.36005504
10 C 6.0000 -0.97904786 -2.78636349 -1.93807555
11 C 6.0000 -0.35061355 0.29435757 -0.78257596
12 C 6.0000 0.45603379 1.05044933 0.08101743
13 H 1.0000 0.84471470 2.01241575 -0.19576059
14 N 7.0000 -0.57263385 0.85796269 -2.11834955
15 O 8.0000 -0.95598477 2.02702973 -2.18964673
16 O 8.0000 -0.34041423 0.15665677 -3.10025214
17 H 1.0000 0.78491175 -1.34154719 2.48530507
18 H 1.0000 -0.85262869 -2.50428352 0.98257911
19 H 1.0000 -2.21380204 -0.15952963 1.66584960
20 H 1.0000 -1.71130722 -3.28344534 -2.57419586
21 H 1.0000 -0.64155499 -3.48473564 -1.16658336
22 H 1.0000 -0.12702325 -2.46649587 -2.54030169
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1027.5769168140
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-12.4127321147 -15.1391840827 2.5842577422
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.32065E-07
Largest S eigenvalue : 6.57585E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.32D-07 1.46D-06 2.15D-06 5.81D-06 6.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1757.0
Time prior to 1st pass: 1757.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8982114260 -1.86D+03 1.96D-04 3.92D-03 1766.7
d= 0,ls=0.0,diis 2 -831.8987793799 -5.68D-04 3.59D-05 8.71D-05 1776.5
d= 0,ls=0.0,diis 3 -831.8987564026 2.30D-05 2.58D-05 3.50D-04 1786.2
d= 0,ls=0.0,diis 4 -831.8987892808 -3.29D-05 6.89D-06 2.42D-05 1795.9
d= 0,ls=0.0,diis 5 -831.8987911169 -1.84D-06 3.66D-06 5.45D-06 1805.7
d= 0,ls=0.0,diis 6 -831.8987916720 -5.55D-07 1.39D-06 3.29D-07 1815.4
Total DFT energy = -831.898791672036
One electron energy = -3193.780253549191
Coulomb energy = 1440.407603870754
Exchange-Corr. energy = -106.103058807592
Nuclear repulsion energy = 1027.576916813994
Numeric. integr. density = 112.000044026716
Total iterative time = 58.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004021D+01
MO Center= 3.7D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565196 5 C s 118 0.452651 5 C s
Vector 16 Occ=2.000000D+00 E=-1.110843D+00
MO Center= -6.1D-01, 9.6D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389809 14 N s 422 0.271668 16 O s
393 0.265541 15 O s 368 0.166032 14 N s
426 0.157907 16 O s 397 0.151910 15 O s
Vector 17 Occ=2.000000D+00 E=-1.100697D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390672 2 N s 6 0.270173 1 O s
64 0.265370 3 O s 10 0.158766 1 O s
68 0.154859 3 O s
Vector 18 Occ=2.000000D+00 E=-9.401010D-01
MO Center= -1.1D+00, -4.7D-01, -1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.371485 9 O s 393 -0.249648 15 O s
242 0.239660 9 O s 422 0.227482 16 O s
397 -0.169194 15 O s
Vector 19 Occ=2.000000D+00 E=-9.338697D-01
MO Center= -9.6D-01, -2.0D-01, -1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.332973 9 O s 422 -0.278245 16 O s
393 0.262804 15 O s 242 0.214806 9 O s
426 -0.199645 16 O s 397 0.182117 15 O s
Vector 20 Occ=2.000000D+00 E=-9.256214D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.359558 3 O s 6 0.355830 1 O s
68 -0.265910 3 O s 10 0.263740 1 O s
37 -0.160676 2 N py
Vector 21 Occ=2.000000D+00 E=-8.721631D-01
MO Center= -1.9D+00, -1.0D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503559 7 O s 184 0.348258 7 O s
176 -0.170894 7 O s 151 0.167448 6 C s
Vector 22 Occ=2.000000D+00 E=-7.483814D-01
MO Center= 1.2D-01, 2.2D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.256223 11 C s 93 0.238739 4 C s
325 0.213470 12 C s
Vector 23 Occ=2.000000D+00 E=-6.933649D-01
MO Center= 3.6D-01, 4.1D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.251726 4 C s 296 -0.238409 11 C s
372 0.157580 14 N s
Vector 24 Occ=2.000000D+00 E=-6.414331D-01
MO Center= -4.2D-01, -6.6D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265966 6 C s 209 0.205670 8 C s
122 0.166280 5 C s
Vector 25 Occ=2.000000D+00 E=-6.008913D-01
MO Center= -4.8D-01, -1.6D+00, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354921 10 C s
Vector 26 Occ=2.000000D+00 E=-5.755570D-01
MO Center= 1.2D-01, 4.0D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287650 12 C s 364 -0.221656 14 N s
Vector 27 Occ=2.000000D+00 E=-5.359148D-01
MO Center= 5.0D-02, -7.0D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.217661 5 C s 209 -0.207582 8 C s
35 -0.195105 2 N s 267 -0.190648 10 C s
238 0.162800 9 O s
Vector 28 Occ=2.000000D+00 E=-5.020507D-01
MO Center= -4.4D-01, -4.3D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246772 6 C s 325 0.169416 12 C s
Vector 29 Occ=2.000000D+00 E=-4.598862D-01
MO Center= 1.4D-02, 5.3D-01, -9.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.215407 16 O s 422 -0.201466 16 O s
364 0.199102 14 N s 397 -0.175141 15 O s
393 -0.169985 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449831D-01
MO Center= 9.6D-01, 7.7D-01, 7.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.196675 1 O s 68 0.181742 3 O s
6 0.180049 1 O s 35 -0.166242 2 N s
64 0.166059 3 O s
Vector 31 Occ=2.000000D+00 E=-4.193091D-01
MO Center= -5.1D-01, 3.4D-01, -1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.252447 14 N px 361 0.166729 14 N px
369 0.157659 14 N px
Vector 32 Occ=2.000000D+00 E=-4.077779D-01
MO Center= 1.9D+00, 1.1D+00, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.235110 2 N px 38 -0.181607 2 N pz
32 0.154192 2 N px 40 0.151054 2 N px
Vector 33 Occ=2.000000D+00 E=-4.040485D-01
MO Center= -5.7D-01, 2.4D-01, -1.9D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.196308 16 O s 397 0.190212 15 O s
395 0.164495 15 O py 422 -0.159786 16 O s
425 0.156869 16 O pz 393 0.154086 15 O s
Vector 34 Occ=2.000000D+00 E=-4.024168D-01
MO Center= -1.4D-01, 1.2D-01, -8.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.155578 15 O s
Vector 35 Occ=2.000000D+00 E=-3.927948D-01
MO Center= 1.7D+00, 1.0D+00, 1.7D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.236160 1 O s 68 -0.213846 3 O s
6 0.189350 1 O s 9 0.176538 1 O pz
37 0.170604 2 N py 64 -0.170955 3 O s
66 -0.166393 3 O py 38 -0.161422 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.821848D-01
MO Center= -6.2D-02, -3.3D-01, 2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.177108 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679586D-01
MO Center= -9.5D-01, -5.6D-01, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.202327 7 O py
Vector 38 Occ=2.000000D+00 E=-3.541909D-01
MO Center= -7.8D-01, -1.6D+00, -9.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.173397 10 C py 239 0.157643 9 O px
Vector 39 Occ=2.000000D+00 E=-3.499150D-01
MO Center= -8.3D-01, -1.4D+00, -8.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.184208 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.209463D-01
MO Center= -3.5D-01, -1.1D+00, -4.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 -0.130035 22 H s 328 0.122991 12 C pz
298 -0.120585 11 C py
Vector 41 Occ=2.000000D+00 E=-3.061718D-01
MO Center= -9.3D-01, -1.5D+00, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.187922 6 C py 181 0.176929 7 O px
Vector 42 Occ=2.000000D+00 E=-3.004186D-01
MO Center= -1.0D-01, -1.5D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.156796 12 C py
Vector 43 Occ=2.000000D+00 E=-2.641098D-01
MO Center= 3.3D-02, -5.1D-01, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.170963 17 H s 125 0.167711 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.463922D-01
MO Center= -1.2D+00, -1.7D+00, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.225042 9 O px 243 0.194880 9 O px
235 0.155146 9 O px 477 0.154790 20 H s
268 -0.152255 10 C px
Vector 45 Occ=2.000000D+00 E=-2.335966D-01
MO Center= -1.1D+00, -9.9D-01, 8.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.192222 7 O py 184 -0.179194 7 O s
Vector 46 Occ=2.000000D+00 E=-2.211319D-01
MO Center= -3.7D-01, 1.2D-01, 6.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.137051 11 C px 326 0.135319 12 C px
Vector 47 Occ=2.000000D+00 E=-2.039923D-01
MO Center= -5.7D-01, 7.7D-01, -2.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.246041 15 O px 398 0.220382 15 O px
423 -0.201276 16 O px 427 -0.182204 16 O px
390 0.169786 15 O px 424 -0.163276 16 O py
307 0.156618 11 C pz 428 -0.156074 16 O py
Vector 48 Occ=2.000000D+00 E=-1.989263D-01
MO Center= -2.8D-01, 7.2D-01, -1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.223881 16 O px 427 0.206472 16 O px
372 -0.202215 14 N s 307 -0.191436 11 C pz
425 0.166083 16 O pz 394 -0.159081 15 O px
419 0.154158 16 O px 398 -0.150752 15 O px
Vector 49 Occ=2.000000D+00 E=-1.943975D-01
MO Center= 2.2D+00, 1.3D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.245000 3 O px 69 0.223488 3 O px
7 -0.204919 1 O px 11 -0.187384 1 O px
9 0.175560 1 O pz 61 0.168610 3 O px
13 0.157664 1 O pz 8 0.152531 1 O py
Vector 50 Occ=2.000000D+00 E=-1.919112D-01
MO Center= 1.5D+00, 1.2D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.200892 3 O pz 71 0.192370 3 O pz
7 0.186640 1 O px 11 0.168802 1 O px
43 0.168320 2 N s
Vector 51 Occ=2.000000D+00 E=-1.837291D-01
MO Center= -4.2D-01, 8.0D-01, -1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.277073 15 O pz 400 0.261354 15 O pz
424 0.242532 16 O py 428 0.214729 16 O py
392 0.191689 15 O pz 420 0.169372 16 O py
Vector 52 Occ=2.000000D+00 E=-1.718825D-01
MO Center= 9.6D-01, 4.1D-01, 1.6D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.231229 1 O py 131 -0.221360 5 C px
162 -0.220683 6 C pz 132 -0.215988 5 C py
12 0.210733 1 O py 67 -0.209870 3 O pz
217 -0.206128 8 C s 219 0.194293 8 C py
71 -0.191456 3 O pz 160 -0.168058 6 C px
Vector 53 Occ=2.000000D+00 E=-1.712087D-01
MO Center= -4.0D-01, -5.3D-01, 3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.180082 9 O pz 245 0.173873 9 O pz
Vector 54 Occ=2.000000D+00 E=-1.478611D-01
MO Center= -1.2D+00, -1.1D+00, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224437 7 O pz 187 0.219732 7 O pz
241 -0.195261 9 O pz 245 -0.194340 9 O pz
179 0.156545 7 O pz 219 -0.150803 8 C py
Vector 55 Occ=2.000000D+00 E=-1.293499D-01
MO Center= -1.8D-01, -7.4D-02, 1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.175848 11 C px
Vector 56 Occ=2.000000D+00 E=-4.696151D-02
MO Center= -1.8D-01, -3.7D-01, 5.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.178062 8 C px 326 -0.176085 12 C px
330 -0.176483 12 C px 214 0.170810 8 C px
372 -0.157593 14 N s 219 -0.155078 8 C py
131 0.150519 5 C px
Vector 57 Occ=0.000000D+00 E= 3.363046D-02
MO Center= 1.6D+00, 7.7D-01, 1.9D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.262627 2 N px 161 -0.245246 6 C py
36 0.226299 2 N px 307 0.202069 11 C pz
42 -0.196301 2 N pz 220 -0.192627 8 C pz
69 -0.176089 3 O px 41 -0.170533 2 N py
11 -0.169330 1 O px 38 -0.169318 2 N pz
Vector 58 Occ=0.000000D+00 E= 3.634959D-02
MO Center= -5.3D-01, 8.4D-01, -2.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.392090 14 N px 365 0.331578 14 N px
220 -0.324207 8 C pz 352 -0.274822 13 H s
427 -0.257428 16 O px 398 -0.252108 15 O px
373 0.237741 14 N px 130 0.235573 5 C s
218 0.226263 8 C px 423 -0.225437 16 O px
Vector 59 Occ=0.000000D+00 E= 8.209544D-02
MO Center= -8.7D-01, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.165653 10 C s 479 -2.032889 20 H s
489 -1.804506 21 H s 219 1.445885 8 C py
220 1.278375 8 C pz 499 -1.221829 22 H s
161 -1.078300 6 C py 271 0.839913 10 C s
246 -0.785415 9 O s 459 -0.788327 18 H s
Vector 60 Occ=0.000000D+00 E= 1.037739D-01
MO Center= -3.7D-01, -2.2D+00, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.535163 17 H s 459 2.615679 18 H s
133 -2.566339 5 C pz 479 -2.510512 20 H s
161 2.163604 6 C py 102 1.756116 4 C px
131 -1.600169 5 C px 275 1.580361 10 C s
43 -1.426780 2 N s 130 -1.315889 5 C s
Vector 61 Occ=0.000000D+00 E= 1.098825D-01
MO Center= -1.7D+00, -6.0D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.776165 6 C py 352 -2.587021 13 H s
479 -2.450784 20 H s 489 2.325936 21 H s
459 1.975438 18 H s 469 -1.821331 19 H s
335 1.784619 12 C py 275 -1.223133 10 C s
278 -1.164098 10 C pz 336 -1.145394 12 C pz
Vector 62 Occ=0.000000D+00 E= 1.174306D-01
MO Center= -8.0D-03, -1.5D+00, -1.7D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.262070 10 C s 219 4.226551 8 C py
352 -4.007005 13 H s 335 3.799279 12 C py
217 -3.666705 8 C s 499 -3.402297 22 H s
459 3.256032 18 H s 479 2.939534 20 H s
162 -2.664239 6 C pz 103 -2.639706 4 C py
Vector 63 Occ=0.000000D+00 E= 1.271070D-01
MO Center= -6.6D-01, -4.7D-01, 3.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.258791 13 H s 275 3.201021 10 C s
449 3.091523 17 H s 479 3.008049 20 H s
489 -2.367750 21 H s 307 -2.277463 11 C pz
217 -2.231231 8 C s 335 -2.076029 12 C py
133 -2.036838 5 C pz 469 -1.935857 19 H s
Vector 64 Occ=0.000000D+00 E= 1.297090D-01
MO Center= 7.3D-01, -1.2D+00, 8.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 6.896892 17 H s 133 -5.250881 5 C pz
352 -4.767128 13 H s 131 -4.156573 5 C px
335 3.769477 12 C py 459 -3.785734 18 H s
161 -3.307922 6 C py 219 2.838191 8 C py
499 2.130459 22 H s 104 2.116953 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.376252D-01
MO Center= -6.4D-02, -3.3D-01, -3.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 1.474114 21 H s 352 1.272109 13 H s
499 -1.186149 22 H s 335 -1.159130 12 C py
479 -1.147809 20 H s 219 -1.118543 8 C py
220 -0.918747 8 C pz 459 -0.884609 18 H s
278 -0.705596 10 C pz 305 -0.683047 11 C px
Vector 66 Occ=0.000000D+00 E= 1.390943D-01
MO Center= -1.4D-01, -1.8D+00, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.077335 18 H s 161 4.267227 6 C py
307 -3.493964 11 C pz 489 -3.056902 21 H s
275 2.866060 10 C s 104 -2.842829 4 C pz
499 2.725359 22 H s 220 2.530473 8 C pz
372 -2.333047 14 N s 449 -2.280933 17 H s
Vector 67 Occ=0.000000D+00 E= 1.513126D-01
MO Center= 1.1D-01, -1.9D+00, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.439039 18 H s 43 5.116171 2 N s
104 -4.656393 4 C pz 219 -4.523034 8 C py
489 -3.802228 21 H s 130 -3.602779 5 C s
101 -3.468126 4 C s 217 3.361539 8 C s
131 3.324962 5 C px 133 3.054052 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.637530D-01
MO Center= -1.0D-02, -1.3D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.409905 18 H s 43 -4.588808 2 N s
489 -3.807625 21 H s 102 3.784843 4 C px
104 3.719621 4 C pz 449 -3.680700 17 H s
161 3.634572 6 C py 307 3.539653 11 C pz
372 2.297484 14 N s 499 2.301433 22 H s
Vector 69 Occ=0.000000D+00 E= 1.775425D-01
MO Center= -1.0D-01, -1.8D+00, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 6.144504 18 H s 489 -4.053057 21 H s
161 3.559353 6 C py 479 3.354949 20 H s
449 -3.215114 17 H s 276 2.794298 10 C px
499 -2.186157 22 H s 159 -1.947815 6 C s
275 1.870333 10 C s 133 1.821239 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.815904D-01
MO Center= -3.1D-01, -1.2D+00, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 3.894938 14 N s 161 -3.193488 6 C py
307 3.042434 11 C pz 449 -2.373470 17 H s
160 2.361304 6 C px 278 -2.268879 10 C pz
133 2.008682 5 C pz 489 1.942563 21 H s
188 1.818851 7 O s 430 -1.795708 16 O s
Vector 71 Occ=0.000000D+00 E= 1.873205D-01
MO Center= 1.0D-01, 4.7D-02, -8.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.215083 6 C py 459 6.973271 18 H s
307 -6.888229 11 C pz 217 5.364353 8 C s
219 -5.246636 8 C py 372 -5.215940 14 N s
103 4.710023 4 C py 352 -3.736685 13 H s
304 3.435894 11 C s 159 3.235466 6 C s
Vector 72 Occ=0.000000D+00 E= 1.913624D-01
MO Center= -8.9D-02, -4.0D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.155651 10 C s 220 4.387676 8 C pz
161 -3.649732 6 C py 459 -2.992646 18 H s
131 2.709598 5 C px 102 -2.663048 4 C px
336 -2.501473 12 C pz 132 2.416750 5 C py
130 -2.183137 5 C s 217 2.173944 8 C s
Vector 73 Occ=0.000000D+00 E= 1.973407D-01
MO Center= -5.7D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.408601 2 N s 372 4.515443 14 N s
307 4.097100 11 C pz 275 -4.006128 10 C s
220 -3.964228 8 C pz 72 -2.865995 3 O s
14 -2.528457 1 O s 103 -2.361426 4 C py
102 -2.324808 4 C px 489 2.325710 21 H s
Vector 74 Occ=0.000000D+00 E= 2.007139D-01
MO Center= 1.1D-02, -2.4D+00, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.563872 10 C s 219 8.094567 8 C py
161 -6.804897 6 C py 459 -6.386362 18 H s
217 -4.295248 8 C s 220 4.081101 8 C pz
103 -3.818985 4 C py 499 -3.798940 22 H s
43 2.744552 2 N s 130 2.716900 5 C s
Vector 75 Occ=0.000000D+00 E= 2.009686D-01
MO Center= -1.3D+00, -1.2D+00, -8.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.568002 8 C pz 489 5.449777 21 H s
162 4.039835 6 C pz 130 -3.861772 5 C s
277 3.605713 10 C py 101 -3.440538 4 C s
43 -3.027487 2 N s 131 2.822282 5 C px
372 2.830690 14 N s 103 2.800520 4 C py
Vector 76 Occ=0.000000D+00 E= 2.123933D-01
MO Center= -5.2D-01, -1.1D+00, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.412725 6 C pz 217 5.983833 8 C s
459 -5.274651 18 H s 131 3.813224 5 C px
43 3.779197 2 N s 159 3.594002 6 C s
275 -3.553756 10 C s 306 -3.521687 11 C py
102 -3.347201 4 C px 161 -3.087183 6 C py
Vector 77 Occ=0.000000D+00 E= 2.135885D-01
MO Center= -5.8D-01, -1.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 5.331106 20 H s 401 -4.970319 15 O s
372 4.865566 14 N s 219 4.774574 8 C py
275 -3.891172 10 C s 217 -3.860772 8 C s
305 3.814604 11 C px 278 3.731443 10 C pz
374 3.644333 14 N py 161 -3.473154 6 C py
Vector 78 Occ=0.000000D+00 E= 2.191824D-01
MO Center= -3.4D-01, -7.8D-01, -6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.478922 10 C s 401 -4.200937 15 O s
499 -3.955200 22 H s 132 2.906060 5 C py
374 2.901043 14 N py 102 2.798565 4 C px
133 -2.797834 5 C pz 430 2.745538 16 O s
162 2.727328 6 C pz 334 -2.543536 12 C px
Vector 79 Occ=0.000000D+00 E= 2.252743D-01
MO Center= -3.0D-01, -4.3D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.889780 14 N s 307 8.425724 11 C pz
104 6.875728 4 C pz 43 -6.318602 2 N s
220 -5.778086 8 C pz 160 -5.574233 6 C px
275 -5.039882 10 C s 219 -4.235635 8 C py
401 -4.110792 15 O s 336 -3.860686 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.291958D-01
MO Center= 5.0D-01, -4.0D-01, 1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.428519 8 C py 275 11.702182 10 C s
217 -11.167884 8 C s 131 -9.299703 5 C px
335 9.197413 12 C py 133 -7.291042 5 C pz
352 -7.210311 13 H s 162 -7.008888 6 C pz
103 -6.480290 4 C py 159 -5.714710 6 C s
Vector 81 Occ=0.000000D+00 E= 2.317434D-01
MO Center= 2.9D-02, -9.7D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.164486 10 C s 132 -5.383148 5 C py
220 -5.180034 8 C pz 161 4.582151 6 C py
14 4.515240 1 O s 43 -3.998297 2 N s
217 -3.631188 8 C s 104 3.335973 4 C pz
372 3.221481 14 N s 159 -3.080647 6 C s
Vector 82 Occ=0.000000D+00 E= 2.369996D-01
MO Center= -7.2D-02, 4.7D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.579047 12 C py 352 -6.596455 13 H s
305 -5.299942 11 C px 275 -5.004087 10 C s
217 4.928292 8 C s 104 -4.830280 4 C pz
218 4.472610 8 C px 132 3.629280 5 C py
499 3.632157 22 H s 162 3.382289 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.385114D-01
MO Center= -6.9D-02, -2.2D-01, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.831354 2 N s 218 5.699894 8 C px
131 5.662294 5 C px 220 5.526190 8 C pz
161 5.283685 6 C py 102 -4.791807 4 C px
104 -4.371395 4 C pz 14 -3.987102 1 O s
305 -3.969488 11 C px 72 -3.863972 3 O s
Vector 84 Occ=0.000000D+00 E= 2.440264D-01
MO Center= -2.7D-01, -1.0D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.417648 8 C s 275 -6.710628 10 C s
219 -6.338734 8 C py 449 -6.084528 17 H s
103 5.987265 4 C py 459 5.881014 18 H s
131 5.724757 5 C px 160 5.377520 6 C px
133 4.643237 5 C pz 306 -4.611223 11 C py
Vector 85 Occ=0.000000D+00 E= 2.483235D-01
MO Center= -7.6D-01, -4.3D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.835905 6 C pz 160 8.513916 6 C px
130 -8.256565 5 C s 219 -7.168188 8 C py
217 6.234513 8 C s 335 -6.173070 12 C py
103 6.020017 4 C py 132 5.780918 5 C py
101 -5.251936 4 C s 218 -5.074070 8 C px
Vector 86 Occ=0.000000D+00 E= 2.540328D-01
MO Center= 1.0D-01, -1.7D+00, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.149618 5 C pz 449 -9.367415 17 H s
459 7.542092 18 H s 275 6.956071 10 C s
43 6.562808 2 N s 104 -5.594391 4 C pz
131 4.965859 5 C px 161 4.942112 6 C py
430 3.488359 16 O s 14 -3.253205 1 O s
Vector 87 Occ=0.000000D+00 E= 2.600755D-01
MO Center= 1.8D-01, -1.5D-01, 8.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.310770 6 C pz 217 9.997216 8 C s
220 9.103597 8 C pz 131 8.822621 5 C px
130 -7.611174 5 C s 101 -6.441836 4 C s
132 6.423725 5 C py 104 -5.808456 4 C pz
159 5.808524 6 C s 160 5.695641 6 C px
Vector 88 Occ=0.000000D+00 E= 2.682468D-01
MO Center= -3.0D-01, -8.8D-02, -8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.882684 14 N s 102 9.238595 4 C px
131 -9.181637 5 C px 305 8.388423 11 C px
162 -6.294272 6 C pz 459 6.184728 18 H s
218 -5.728613 8 C px 307 5.620758 11 C pz
334 -5.220654 12 C px 161 4.750933 6 C py
Vector 89 Occ=0.000000D+00 E= 2.700774D-01
MO Center= -1.6D-01, -5.1D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.510423 5 C px 489 -6.698531 21 H s
132 6.664961 5 C py 162 6.340985 6 C pz
459 6.268563 18 H s 305 -6.114905 11 C px
430 -5.871675 16 O s 307 5.820386 11 C pz
160 5.560353 6 C px 372 5.404681 14 N s
Vector 90 Occ=0.000000D+00 E= 2.744953D-01
MO Center= -8.6D-02, -4.8D-01, 5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.418738 11 C pz 336 -7.867685 12 C pz
162 7.083698 6 C pz 459 -6.214626 18 H s
104 5.856281 4 C pz 133 -5.702948 5 C pz
372 5.168253 14 N s 220 -4.939103 8 C pz
161 -4.855087 6 C py 352 -3.012416 13 H s
Vector 91 Occ=0.000000D+00 E= 2.809466D-01
MO Center= 1.3D-02, -1.2D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.974347 8 C pz 104 -11.137234 4 C pz
131 10.682093 5 C px 43 10.516100 2 N s
307 -10.223937 11 C pz 217 9.880783 8 C s
162 8.261512 6 C pz 372 -7.919937 14 N s
132 7.567104 5 C py 101 -7.483237 4 C s
Vector 92 Occ=0.000000D+00 E= 2.862723D-01
MO Center= 5.7D-01, 6.1D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.836538 14 N s 132 -11.481636 5 C py
162 -9.845768 6 C pz 217 -9.453228 8 C s
307 9.484990 11 C pz 131 -8.981007 5 C px
45 -8.149007 2 N py 14 -7.937533 1 O s
220 -7.844089 8 C pz 72 6.953433 3 O s
Vector 93 Occ=0.000000D+00 E= 2.891797D-01
MO Center= 5.8D-02, 4.9D-02, 9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.435163 8 C s 131 15.974689 5 C px
162 15.252879 6 C pz 132 14.406714 5 C py
130 -14.274980 5 C s 220 13.684303 8 C pz
160 13.543054 6 C px 101 -11.920437 4 C s
104 -11.912212 4 C pz 219 -10.950148 8 C py
Vector 94 Occ=0.000000D+00 E= 2.902723D-01
MO Center= 9.3D-02, 1.6D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.625901 2 N s 220 9.641160 8 C pz
306 -9.348773 11 C py 132 9.226627 5 C py
131 7.816428 5 C px 104 -7.510145 4 C pz
160 7.292759 6 C px 102 -7.082184 4 C px
217 6.958875 8 C s 162 6.045339 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.963116D-01
MO Center= -3.7D-01, -5.7D-01, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.833142 11 C pz 372 11.395756 14 N s
161 -11.257287 6 C py 220 -9.488291 8 C pz
103 -9.330811 4 C py 219 8.102220 8 C py
217 -7.031896 8 C s 45 6.670610 2 N py
72 -6.629000 3 O s 459 -5.776767 18 H s
Vector 96 Occ=0.000000D+00 E= 3.002723D-01
MO Center= 1.3D-01, -2.1D-01, 7.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.094429 2 N s 220 -9.709677 8 C pz
102 -8.798292 4 C px 104 -7.509591 4 C pz
219 -7.505417 8 C py 14 -7.183546 1 O s
275 -6.074220 10 C s 103 -5.369515 4 C py
306 5.282124 11 C py 217 -5.170127 8 C s
Vector 97 Occ=0.000000D+00 E= 3.053347D-01
MO Center= 2.0D-01, -1.8D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -14.798207 8 C py 131 14.552468 5 C px
217 11.654365 8 C s 162 11.479587 6 C pz
43 10.353328 2 N s 104 -10.208729 4 C pz
102 -8.133592 4 C px 130 -7.915239 5 C s
101 -7.751239 4 C s 132 7.784358 5 C py
Vector 98 Occ=0.000000D+00 E= 3.132617D-01
MO Center= -1.8D-02, -5.7D-01, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.489440 14 N s 307 11.159075 11 C pz
275 6.378834 10 C s 306 -5.938991 11 C py
131 5.566066 5 C px 130 -5.074154 5 C s
336 -5.048302 12 C pz 162 4.686676 6 C pz
161 -4.098740 6 C py 401 -3.466521 15 O s
Vector 99 Occ=0.000000D+00 E= 3.227461D-01
MO Center= 3.9D-01, 2.5D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.613765 2 N s 162 6.370287 6 C pz
132 5.110723 5 C py 130 -4.867019 5 C s
160 4.717283 6 C px 459 -4.584946 18 H s
217 4.370950 8 C s 336 -4.267197 12 C pz
104 -4.200261 4 C pz 218 -3.964586 8 C px
Vector 100 Occ=0.000000D+00 E= 3.331056D-01
MO Center= -1.7D-01, -5.8D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.694595 8 C pz 307 -11.006879 11 C pz
275 10.745188 10 C s 372 -8.265195 14 N s
219 6.565769 8 C py 43 -5.947280 2 N s
336 5.137478 12 C pz 430 4.497184 16 O s
459 -4.336422 18 H s 159 3.548487 6 C s
Vector 101 Occ=0.000000D+00 E= 3.345223D-01
MO Center= -7.5D-03, 5.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.948897 2 N s 372 -9.908292 14 N s
104 -7.612391 4 C pz 307 -7.603571 11 C pz
102 -4.678829 4 C px 336 4.641966 12 C pz
14 -3.695627 1 O s 103 -3.325750 4 C py
374 3.197775 14 N py 46 3.141926 2 N pz
Vector 102 Occ=0.000000D+00 E= 3.402258D-01
MO Center= 6.4D-01, -4.9D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.639527 8 C s 219 -20.358833 8 C py
162 16.064272 6 C pz 131 15.150234 5 C px
103 14.638091 4 C py 43 -13.987880 2 N s
160 13.371677 6 C px 130 -11.420737 5 C s
132 10.794948 5 C py 101 -10.268810 4 C s
Vector 103 Occ=0.000000D+00 E= 3.452786D-01
MO Center= -7.5D-01, -1.5D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.255752 14 N s 220 4.725332 8 C pz
401 -4.181802 15 O s 307 3.626714 11 C pz
161 3.445002 6 C py 130 -3.077992 5 C s
43 2.959820 2 N s 97 -2.881862 4 C s
213 -2.805456 8 C s 300 -2.727149 11 C s
Vector 104 Occ=0.000000D+00 E= 3.510956D-01
MO Center= -3.9D-01, -3.1D-01, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.188300 11 C pz 220 -8.025331 8 C pz
275 -7.690657 10 C s 104 7.580246 4 C pz
336 -6.507509 12 C pz 372 6.103091 14 N s
306 -4.961082 11 C py 133 -4.148868 5 C pz
132 -4.014670 5 C py 103 3.696928 4 C py
Vector 105 Occ=0.000000D+00 E= 3.611997D-01
MO Center= -3.7D-01, -5.6D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.955268 8 C pz 275 11.805463 10 C s
101 -7.658559 4 C s 130 -7.693268 5 C s
307 -7.238709 11 C pz 131 7.005342 5 C px
132 6.537377 5 C py 162 6.453896 6 C pz
104 -6.068107 4 C pz 160 6.030794 6 C px
Vector 106 Occ=0.000000D+00 E= 3.672342D-01
MO Center= -2.3D-01, 1.6D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.576375 14 N s 104 -6.214335 4 C pz
305 -4.926391 11 C px 131 4.583188 5 C px
133 4.480449 5 C pz 375 4.182772 14 N pz
336 4.099063 12 C pz 132 3.922060 5 C py
130 -3.864139 5 C s 306 -3.615807 11 C py
Vector 107 Occ=0.000000D+00 E= 3.715910D-01
MO Center= 3.1D-01, -3.6D-01, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.623670 8 C s 220 16.294935 8 C pz
131 14.690350 5 C px 372 -12.405535 14 N s
132 12.248889 5 C py 162 11.368517 6 C pz
101 -11.176887 4 C s 130 -9.821388 5 C s
307 -9.584558 11 C pz 103 9.256253 4 C py
Vector 108 Occ=0.000000D+00 E= 3.768257D-01
MO Center= 3.0D-01, 4.6D-02, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.262238 11 C pz 372 8.458851 14 N s
336 -6.549975 12 C pz 133 6.227312 5 C pz
449 -5.086155 17 H s 374 -3.869794 14 N py
334 -3.675663 12 C px 430 -3.533941 16 O s
132 -3.452205 5 C py 131 3.336630 5 C px
Vector 109 Occ=0.000000D+00 E= 3.833627D-01
MO Center= 2.3D-01, -6.8D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 17.837767 5 C px 220 14.506128 8 C pz
217 13.528798 8 C s 162 11.529821 6 C pz
132 11.281923 5 C py 160 9.440748 6 C px
133 8.989559 5 C pz 101 -8.839475 4 C s
130 -8.874026 5 C s 104 -8.137219 4 C pz
Vector 110 Occ=0.000000D+00 E= 3.869315D-01
MO Center= 2.8D-01, 1.6D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.085284 10 C s 161 -4.559025 6 C py
401 -3.954333 15 O s 374 3.790662 14 N py
219 3.548843 8 C py 459 -3.450553 18 H s
336 3.265446 12 C pz 335 3.242633 12 C py
306 -3.129269 11 C py 155 2.684604 6 C s
Vector 111 Occ=0.000000D+00 E= 3.940779D-01
MO Center= 3.8D-02, -2.9D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.215202 10 C s 217 -8.459617 8 C s
219 6.772193 8 C py 132 -6.725487 5 C py
131 -5.189446 5 C px 162 -4.873629 6 C pz
159 -4.433633 6 C s 220 -4.187924 8 C pz
459 4.119506 18 H s 130 3.812886 5 C s
Vector 112 Occ=0.000000D+00 E= 3.966416D-01
MO Center= -1.3D-01, -5.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 22.629186 10 C s 219 14.911388 8 C py
220 10.430508 8 C pz 305 7.780045 11 C px
161 -6.142440 6 C py 218 -4.668360 8 C px
277 4.534921 10 C py 132 4.110551 5 C py
217 -4.046123 8 C s 246 3.837294 9 O s
Vector 113 Occ=0.000000D+00 E= 3.996785D-01
MO Center= 9.0D-03, 5.2D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -11.265762 8 C pz 219 11.044457 8 C py
130 10.656090 5 C s 161 -10.671491 6 C py
104 9.978562 4 C pz 101 9.301822 4 C s
217 -8.534759 8 C s 131 -7.998662 5 C px
162 -7.606549 6 C pz 103 -7.287082 4 C py
Vector 114 Occ=0.000000D+00 E= 4.023415D-01
MO Center= 1.5D-01, 6.0D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.192076 8 C pz 335 -11.644703 12 C py
130 -10.567077 5 C s 334 -9.846212 12 C px
162 9.772433 6 C pz 160 8.815305 6 C px
352 8.331318 13 H s 103 7.560270 4 C py
131 7.510588 5 C px 217 7.460767 8 C s
Vector 115 Occ=0.000000D+00 E= 4.115291D-01
MO Center= -8.5D-01, -8.2D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.403177 8 C s 220 11.758433 8 C pz
307 -11.308253 11 C pz 160 9.903810 6 C px
162 9.874948 6 C pz 104 -8.245067 4 C pz
130 -7.920500 5 C s 103 7.687845 4 C py
101 -7.514706 4 C s 132 7.481785 5 C py
Vector 116 Occ=0.000000D+00 E= 4.170200D-01
MO Center= -1.2D-01, -2.4D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.511694 11 C pz 161 -12.809852 6 C py
459 -8.670336 18 H s 372 8.534681 14 N s
336 -7.304421 12 C pz 220 -7.000745 8 C pz
275 -6.119876 10 C s 306 -6.048130 11 C py
132 4.508457 5 C py 218 -4.041184 8 C px
Vector 117 Occ=0.000000D+00 E= 4.204476D-01
MO Center= -7.3D-02, 3.1D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.333884 4 C pz 161 6.343102 6 C py
305 5.984125 11 C px 162 -5.385910 6 C pz
459 5.322587 18 H s 217 -4.793010 8 C s
131 -4.679540 5 C px 130 4.503072 5 C s
132 -4.397729 5 C py 336 -4.277175 12 C pz
Vector 118 Occ=0.000000D+00 E= 4.261523D-01
MO Center= -3.4D-01, -5.8D-02, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -9.842977 11 C pz 220 9.684444 8 C pz
103 9.065757 4 C py 372 -8.549582 14 N s
45 -8.206984 2 N py 217 6.210516 8 C s
72 6.094223 3 O s 133 5.567250 5 C pz
14 -5.524213 1 O s 161 5.098836 6 C py
Vector 119 Occ=0.000000D+00 E= 4.323782D-01
MO Center= -9.0D-02, -4.5D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 9.018381 14 N py 133 8.028197 5 C pz
220 -7.027433 8 C pz 430 5.956458 16 O s
104 -5.862659 4 C pz 449 -5.817815 17 H s
219 -5.622651 8 C py 46 5.360969 2 N pz
132 -5.001117 5 C py 126 4.941557 5 C s
Vector 120 Occ=0.000000D+00 E= 4.381333D-01
MO Center= -2.0D-01, 1.7D-01, -8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.965287 14 N s 104 -4.909979 4 C pz
132 4.878488 5 C py 220 4.776561 8 C pz
373 4.782714 14 N px 162 4.456302 6 C pz
307 -4.220140 11 C pz 131 3.900071 5 C px
213 3.649287 8 C s 219 -3.538972 8 C py
Vector 121 Occ=0.000000D+00 E= 4.399920D-01
MO Center= 1.4D-01, -1.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.543542 8 C pz 132 9.666091 5 C py
160 6.434290 6 C px 217 6.242040 8 C s
162 5.737040 6 C pz 102 5.501381 4 C px
336 -5.492220 12 C pz 130 -5.128421 5 C s
300 5.018685 11 C s 334 -4.860719 12 C px
Vector 122 Occ=0.000000D+00 E= 4.460973D-01
MO Center= -6.3D-01, 3.1D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.384478 8 C py 306 -8.861171 11 C py
335 8.189449 12 C py 104 8.046003 4 C pz
374 8.002046 14 N py 46 -5.779135 2 N pz
430 5.466329 16 O s 305 4.943569 11 C px
132 -4.645688 5 C py 401 -4.514967 15 O s
Vector 123 Occ=0.000000D+00 E= 4.493798D-01
MO Center= -1.9D-01, 2.1D-01, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.264828 11 C pz 162 5.447759 6 C pz
336 -5.086755 12 C pz 375 -4.991210 14 N pz
220 -4.759292 8 C pz 104 4.671269 4 C pz
275 4.627369 10 C s 44 4.598875 2 N px
374 4.162950 14 N py 218 -4.128476 8 C px
Vector 124 Occ=0.000000D+00 E= 4.522335D-01
MO Center= -1.3D+00, -4.6D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.384491 8 C pz 218 -6.263241 8 C px
275 6.022696 10 C s 160 4.926513 6 C px
374 -4.900988 14 N py 430 -4.901716 16 O s
133 4.512856 5 C pz 372 4.481513 14 N s
162 -4.297512 6 C pz 305 4.192571 11 C px
Vector 125 Occ=0.000000D+00 E= 4.567844D-01
MO Center= -4.8D-01, 1.1D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.322503 8 C py 103 -9.150855 4 C py
217 -8.547897 8 C s 131 -7.368832 5 C px
162 -6.763710 6 C pz 45 5.905866 2 N py
275 5.860413 10 C s 104 5.664748 4 C pz
130 5.468240 5 C s 372 -5.471068 14 N s
Vector 126 Occ=0.000000D+00 E= 4.635957D-01
MO Center= -2.9D-01, -4.5D-01, 6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.702685 8 C s 220 15.117754 8 C pz
103 11.749270 4 C py 131 11.156849 5 C px
307 -10.184150 11 C pz 219 -9.794918 8 C py
159 9.403738 6 C s 130 -9.109512 5 C s
162 8.675604 6 C pz 101 -8.529332 4 C s
Vector 127 Occ=0.000000D+00 E= 4.693326D-01
MO Center= 5.6D-01, 3.3D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.556948 11 C pz 336 -8.042157 12 C pz
375 -7.488248 14 N pz 220 -6.866344 8 C pz
401 5.976797 15 O s 218 5.572055 8 C px
46 -4.970001 2 N pz 43 4.878779 2 N s
104 4.745777 4 C pz 271 4.326000 10 C s
Vector 128 Occ=0.000000D+00 E= 4.719812D-01
MO Center= -8.7D-01, -5.2D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.023476 5 C px 217 10.577775 8 C s
162 10.043344 6 C pz 220 8.836664 8 C pz
159 6.603060 6 C s 132 6.562265 5 C py
372 6.120356 14 N s 430 -6.112097 16 O s
101 -4.993180 4 C s 219 -4.693437 8 C py
Vector 129 Occ=0.000000D+00 E= 4.766623D-01
MO Center= -1.4D-01, -8.6D-02, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.220021 2 N s 372 7.976096 14 N s
162 7.401336 6 C pz 131 5.655444 5 C px
72 -5.427455 3 O s 102 -5.010907 4 C px
14 -4.795471 1 O s 213 -4.679278 8 C s
44 4.409289 2 N px 97 4.396705 4 C s
Vector 130 Occ=0.000000D+00 E= 4.807349D-01
MO Center= -6.2D-01, -4.3D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.622166 8 C pz 372 -14.933057 14 N s
131 11.918248 5 C px 307 -11.470704 11 C pz
217 11.104774 8 C s 101 -8.801346 4 C s
159 7.956555 6 C s 104 -7.858368 4 C pz
132 7.762120 5 C py 130 -6.779744 5 C s
Vector 131 Occ=0.000000D+00 E= 4.826473D-01
MO Center= 4.5D-01, -2.1D-02, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.348889 14 N s 43 8.059223 2 N s
155 -6.414948 6 C s 104 -5.623338 4 C pz
14 -5.120248 1 O s 130 -4.926085 5 C s
335 4.791279 12 C py 160 4.731396 6 C px
352 -4.750712 13 H s 430 -4.650692 16 O s
Vector 132 Occ=0.000000D+00 E= 4.918998D-01
MO Center= -4.6D-01, -2.8D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.794852 14 N s 401 -8.424727 15 O s
43 7.579501 2 N s 162 -7.131213 6 C pz
133 6.966211 5 C pz 430 -6.061501 16 O s
72 -5.724180 3 O s 459 5.581338 18 H s
159 -4.773304 6 C s 449 -4.655292 17 H s
Vector 133 Occ=0.000000D+00 E= 4.951867D-01
MO Center= -1.9D-01, -1.8D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 18.396375 6 C px 217 18.120488 8 C s
131 17.648911 5 C px 132 16.566239 5 C py
162 15.143808 6 C pz 220 13.342883 8 C pz
101 -12.262149 4 C s 130 -11.674187 5 C s
219 -10.922918 8 C py 218 -10.581004 8 C px
Vector 134 Occ=0.000000D+00 E= 5.044323D-01
MO Center= -4.3D-01, 1.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -11.991063 5 C px 104 11.383811 4 C pz
217 -8.539882 8 C s 220 -8.269967 8 C pz
130 8.097993 5 C s 133 -7.865215 5 C pz
101 7.286829 4 C s 132 -7.209519 5 C py
160 -7.182104 6 C px 103 -7.105131 4 C py
center of mass
--------------
x = -0.08124445 y = -0.04294843 z = 0.03575305
moments of inertia (a.u.)
------------------
4259.353145305919 -845.020240537644 -1146.605787110610
-845.020240537644 4195.287226860757 -232.990019631039
-1146.605787110610 -232.990019631039 2963.808151166947
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -0.049664 6.181534 6.181534 -12.412732
1 0 1 0 -0.999639 7.069772 7.069772 -15.139184
1 0 0 1 -0.689815 -1.637036 -1.637036 2.584258
2 2 0 0 -82.682305 -413.373912 -413.373912 744.065519
2 1 1 0 -7.634972 -225.309346 -225.309346 442.983719
2 1 0 1 -9.051263 -293.488790 -293.488790 577.926317
2 0 2 0 -74.003909 -452.092531 -452.092531 830.181152
2 0 1 1 3.269618 -67.451838 -67.451838 138.173294
2 0 0 2 -90.998763 -753.651237 -753.651237 1416.303710
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.272452 0.831203 5.837951 -0.000139 -0.000328 0.000447
2 N 3.549582 1.929117 3.914609 -0.000548 -0.001193 0.000204
3 O 4.404584 3.998274 3.251426 0.000903 0.002209 -0.000847
4 C 1.595263 0.728995 2.351256 -0.000717 0.001255 -0.001547
5 C 0.690922 -1.618307 3.061256 0.000402 -0.002155 -0.000658
6 C -1.571718 -2.672087 1.798007 -0.002444 -0.001294 0.004272
7 O -3.979603 -2.109404 3.182130 0.002296 0.000063 -0.000829
8 C -1.648348 -1.781993 -0.871921 0.000720 0.001310 -0.003719
9 O -3.094433 -3.142873 -2.570131 0.000711 0.000653 0.001294
10 C -1.850132 -5.265463 -3.662432 0.000285 -0.001140 -0.000333
11 C -0.662564 0.556255 -1.478854 -0.000883 -0.000560 0.000586
12 C 0.861779 1.985061 0.153101 0.000269 -0.000651 0.002643
13 H 1.596279 3.802914 -0.369934 0.001204 -0.000163 -0.000509
14 N -1.082121 1.621314 -4.003100 -0.000426 -0.001730 -0.000016
15 O -1.806549 3.830531 -4.137832 -0.001009 0.002250 0.000118
16 O -0.643290 0.296038 -5.858627 0.001143 0.000227 -0.000170
17 H 1.483268 -2.535157 4.696546 0.000527 0.001280 0.000220
18 H -1.611235 -4.732410 1.856805 -0.000634 0.000022 -0.001015
19 H -4.183479 -0.301467 3.147999 -0.001036 -0.000048 -0.000170
20 H -3.233902 -6.204812 -4.864525 -0.000248 -0.000155 -0.000297
21 H -1.212363 -6.585196 -2.204523 -0.000146 0.000324 0.000211
22 H -0.240039 -4.661001 -4.800474 -0.000231 -0.000177 0.000115
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.57 |
----------------------------------------
| WALL | 0.01 | 19.26 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -831.89879167 -2.7D-04 0.00253 0.00061 0.03182 0.14416 1923.0
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 1.23279 0.00048
2 Stretch 2 3 1.23563 0.00253
3 Stretch 2 4 1.46876 0.00034
4 Stretch 4 5 1.38314 0.00103
5 Stretch 4 12 1.39482 -0.00197
6 Stretch 5 6 1.48035 0.00069
7 Stretch 5 17 1.07705 -0.00020
8 Stretch 6 7 1.49957 -0.00156
9 Stretch 6 8 1.48986 0.00194
10 Stretch 6 18 1.09092 -0.00004
11 Stretch 7 19 0.96295 0.00007
12 Stretch 8 9 1.38267 -0.00060
13 Stretch 8 11 1.38069 -0.00013
14 Stretch 9 10 1.42454 0.00088
15 Stretch 10 20 1.08993 0.00041
16 Stretch 10 21 1.09400 -0.00010
17 Stretch 10 22 1.09130 -0.00029
18 Stretch 11 12 1.40291 0.00083
19 Stretch 11 14 1.46671 0.00039
20 Stretch 12 13 1.07381 0.00042
21 Stretch 14 15 1.23238 0.00244
22 Stretch 14 16 1.22878 0.00022
23 Bend 1 2 3 122.58090 0.00015
24 Bend 1 2 4 118.66773 -0.00015
25 Bend 2 4 5 118.61525 0.00013
26 Bend 2 4 12 117.36250 -0.00070
27 Bend 3 2 4 118.75137 0.00000
28 Bend 4 5 6 119.70079 -0.00018
29 Bend 4 5 17 119.21565 -0.00060
30 Bend 4 12 11 114.61606 0.00070
31 Bend 4 12 13 122.76077 -0.00044
32 Bend 5 4 12 123.93198 0.00057
33 Bend 5 6 7 113.07274 0.00046
34 Bend 5 6 8 109.33896 -0.00079
35 Bend 5 6 18 112.27756 0.00050
36 Bend 6 5 17 120.53039 0.00076
37 Bend 6 7 19 106.45820 0.00077
38 Bend 6 8 9 117.82377 -0.00058
39 Bend 6 8 11 119.58009 -0.00053
40 Bend 7 6 8 112.16599 0.00012
41 Bend 7 6 18 99.68475 -0.00019
42 Bend 8 6 18 110.02848 -0.00001
43 Bend 8 9 10 114.74472 0.00076
44 Bend 8 11 12 123.85132 0.00009
45 Bend 8 11 14 119.93597 0.00056
46 Bend 9 8 11 121.64671 0.00108
47 Bend 9 10 20 106.61130 0.00006
48 Bend 9 10 21 111.08751 -0.00035
49 Bend 9 10 22 110.71276 0.00014
50 Bend 11 12 13 122.15904 -0.00030
51 Bend 11 14 15 117.66490 -0.00019
52 Bend 11 14 16 118.67452 0.00006
53 Bend 12 11 14 116.13959 -0.00065
54 Bend 15 14 16 123.63989 0.00012
55 Bend 20 10 21 109.12946 0.00011
56 Bend 20 10 22 109.64172 -0.00002
57 Bend 21 10 22 109.59791 0.00007
58 Torsion 1 2 4 5 -1.72276 -0.00011
59 Torsion 1 2 4 12 -178.40524 -0.00010
60 Torsion 2 4 5 6 169.36833 -0.00012
61 Torsion 2 4 5 17 -2.14960 -0.00005
62 Torsion 2 4 12 11 169.22516 -0.00016
63 Torsion 2 4 12 13 -3.10462 0.00016
64 Torsion 3 2 4 5 178.27640 -0.00004
65 Torsion 3 2 4 12 1.59392 -0.00003
66 Torsion 4 5 6 7 -93.88716 0.00016
67 Torsion 4 5 6 8 31.85351 0.00004
68 Torsion 4 5 6 18 154.26685 -0.00020
69 Torsion 4 12 11 8 7.84535 -0.00004
70 Torsion 4 12 11 14 -169.03392 -0.00004
71 Torsion 5 4 12 11 -7.26454 -0.00013
72 Torsion 5 4 12 13 -179.59432 0.00019
73 Torsion 5 6 7 19 64.04214 -0.00022
74 Torsion 5 6 8 9 159.72056 0.00005
75 Torsion 5 6 8 11 -31.24148 -0.00005
76 Torsion 6 5 4 12 -14.18305 -0.00018
77 Torsion 6 8 9 10 -84.82535 0.00041
78 Torsion 6 8 11 12 12.90590 0.00026
79 Torsion 6 8 11 14 -170.32710 0.00023
80 Torsion 7 6 5 17 77.51738 -0.00003
81 Torsion 7 6 8 9 -74.01877 0.00013
82 Torsion 7 6 8 11 95.01919 0.00003
83 Torsion 8 6 5 17 -156.74195 -0.00015
84 Torsion 8 6 7 19 -60.16705 0.00039
85 Torsion 8 9 10 20 176.93404 -0.00004
86 Torsion 8 9 10 21 58.14662 -0.00001
87 Torsion 8 9 10 22 -63.86855 0.00004
88 Torsion 8 11 12 13 -179.77350 -0.00036
89 Torsion 8 11 14 15 132.08070 -0.00014
90 Torsion 8 11 14 16 -49.51297 -0.00062
91 Torsion 9 8 6 18 35.97122 -0.00004
92 Torsion 9 8 11 12 -178.48781 -0.00004
93 Torsion 9 8 11 14 -1.72080 -0.00007
94 Torsion 10 9 8 11 106.37623 0.00070
95 Torsion 11 8 6 18 -154.99082 -0.00013
96 Torsion 12 4 5 17 174.29902 -0.00011
97 Torsion 12 11 14 15 -50.90992 -0.00015
98 Torsion 12 11 14 16 127.49641 -0.00063
99 Torsion 13 12 11 14 3.34724 -0.00037
100 Torsion 17 5 6 18 -34.32861 -0.00039
101 Torsion 18 6 7 19 -176.57069 0.00046
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.44187E-07
Largest S eigenvalue : 6.63870E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.44D-07 1.50D-06 2.13D-06 5.82D-06 6.64D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1837.1
Time prior to 1st pass: 1837.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8962157950 -1.86D+03 4.67D-04 1.62D-02 1846.9
d= 0,ls=0.0,diis 2 -831.8989909242 -2.78D-03 5.93D-05 2.43D-04 1856.7
d= 0,ls=0.0,diis 3 -831.8990087249 -1.78D-05 3.15D-05 2.48D-04 1866.4
d= 0,ls=0.0,diis 4 -831.8990278190 -1.91D-05 1.28D-05 5.76D-05 1876.2
d= 0,ls=0.0,diis 5 -831.8990325610 -4.74D-06 5.72D-06 1.24D-05 1886.0
d= 0,ls=0.0,diis 6 -831.8990337548 -1.19D-06 2.11D-06 1.51D-06 1895.7
d= 0,ls=0.0,diis 7 -831.8990338726 -1.18D-07 9.13D-07 3.24D-07 1905.4
Total DFT energy = -831.899033872553
One electron energy = -3195.144699901168
Coulomb energy = 1441.085873417848
Exchange-Corr. energy = -106.104818757766
Nuclear repulsion energy = 1028.264611368532
Numeric. integr. density = 112.000065069132
Total iterative time = 68.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004118D+01
MO Center= 3.5D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565196 5 C s 118 0.452650 5 C s
Vector 16 Occ=2.000000D+00 E=-1.111671D+00
MO Center= -6.3D-01, 9.5D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389661 14 N s 422 0.269670 16 O s
393 0.267132 15 O s 368 0.166422 14 N s
426 0.156883 16 O s 397 0.153171 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101627D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390564 2 N s 6 0.269887 1 O s
64 0.265453 3 O s 10 0.158524 1 O s
68 0.154804 3 O s 39 0.150167 2 N s
Vector 18 Occ=2.000000D+00 E=-9.409082D-01
MO Center= -1.1D+00, -4.8D-01, -1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.370391 9 O s 393 -0.249713 15 O s
242 0.237954 9 O s 422 0.229255 16 O s
397 -0.169810 15 O s
Vector 19 Occ=2.000000D+00 E=-9.341659D-01
MO Center= -9.7D-01, -2.3D-01, -1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.334752 9 O s 422 -0.278349 16 O s
393 0.260519 15 O s 242 0.215853 9 O s
426 -0.200435 16 O s 397 0.180941 15 O s
Vector 20 Occ=2.000000D+00 E=-9.258302D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.359309 3 O s 6 0.355874 1 O s
68 -0.265784 3 O s 10 0.263815 1 O s
37 -0.160405 2 N py
Vector 21 Occ=2.000000D+00 E=-8.688838D-01
MO Center= -1.9D+00, -9.7D-01, 1.5D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503543 7 O s 184 0.349363 7 O s
176 -0.170916 7 O s 151 0.168049 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489298D-01
MO Center= 1.1D-01, 2.1D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.255899 11 C s 93 0.238397 4 C s
325 0.212733 12 C s
Vector 23 Occ=2.000000D+00 E=-6.942267D-01
MO Center= 3.6D-01, 4.0D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.251553 4 C s 296 -0.238449 11 C s
372 0.157401 14 N s
Vector 24 Occ=2.000000D+00 E=-6.423423D-01
MO Center= -4.2D-01, -6.5D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.266688 6 C s 209 0.205043 8 C s
122 0.166274 5 C s
Vector 25 Occ=2.000000D+00 E=-6.007599D-01
MO Center= -4.5D-01, -1.6D+00, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354621 10 C s
Vector 26 Occ=2.000000D+00 E=-5.761994D-01
MO Center= 1.0D-01, 3.8D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287740 12 C s 364 -0.220787 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361250D-01
MO Center= 4.2D-02, -7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.215502 5 C s 209 -0.207525 8 C s
35 -0.193995 2 N s 267 -0.193894 10 C s
238 0.163757 9 O s
Vector 28 Occ=2.000000D+00 E=-5.017906D-01
MO Center= -4.4D-01, -4.2D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248169 6 C s 325 0.168661 12 C s
Vector 29 Occ=2.000000D+00 E=-4.600823D-01
MO Center= -1.2D-02, 5.1D-01, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.217072 16 O s 422 -0.202387 16 O s
364 0.199107 14 N s 397 -0.175901 15 O s
393 -0.170593 15 O s
Vector 30 Occ=2.000000D+00 E=-4.451827D-01
MO Center= 9.9D-01, 7.5D-01, 7.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.199157 1 O s 6 0.182356 1 O s
68 0.183144 3 O s 35 -0.168017 2 N s
64 0.167158 3 O s
Vector 31 Occ=2.000000D+00 E=-4.196715D-01
MO Center= -5.1D-01, 3.6D-01, -1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.256197 14 N px 361 0.169133 14 N px
369 0.160040 14 N px 220 0.152964 8 C pz
Vector 32 Occ=2.000000D+00 E=-4.083889D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.231528 2 N px 38 -0.183480 2 N pz
32 0.151866 2 N px
Vector 33 Occ=2.000000D+00 E=-4.044734D-01
MO Center= -5.9D-01, 3.4D-01, -2.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.202163 15 O s 426 -0.202253 16 O s
395 0.173093 15 O py 393 0.164054 15 O s
422 -0.164274 16 O s 425 0.161644 16 O pz
Vector 34 Occ=2.000000D+00 E=-4.026822D-01
MO Center= -1.3D-01, -2.2D-02, -7.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.141210 15 O s 366 0.138651 14 N py
68 0.130279 3 O s
Vector 35 Occ=2.000000D+00 E=-3.929570D-01
MO Center= 1.7D+00, 9.9D-01, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.235909 1 O s 68 -0.213433 3 O s
6 0.189163 1 O s 9 0.175804 1 O pz
37 0.170297 2 N py 64 -0.170667 3 O s
66 -0.164638 3 O py 38 -0.160968 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.825061D-01
MO Center= -9.0D-03, -2.9D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.183177 4 C s
Vector 37 Occ=2.000000D+00 E=-3.666364D-01
MO Center= -1.0D+00, -6.4D-01, 4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.205371 7 O py
Vector 38 Occ=2.000000D+00 E=-3.544984D-01
MO Center= -7.4D-01, -1.5D+00, -8.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.173111 10 C py 239 0.154558 9 O px
Vector 39 Occ=2.000000D+00 E=-3.496810D-01
MO Center= -8.4D-01, -1.5D+00, -8.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.184481 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.204397D-01
MO Center= -3.3D-01, -1.1D+00, -5.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 0.133075 22 H s 328 -0.123349 12 C pz
Vector 41 Occ=2.000000D+00 E=-3.055716D-01
MO Center= -9.1D-01, -1.4D+00, 4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.188985 6 C py 181 0.173542 7 O px
Vector 42 Occ=2.000000D+00 E=-3.009306D-01
MO Center= -1.2D-01, -1.7D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.155603 12 C py
Vector 43 Occ=2.000000D+00 E=-2.638320D-01
MO Center= -8.2D-04, -5.4D-01, 9.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.170408 17 H s 125 0.167541 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.457621D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.227495 9 O px 243 0.197362 9 O px
235 0.156858 9 O px 477 0.155985 20 H s
268 -0.153474 10 C px
Vector 45 Occ=2.000000D+00 E=-2.344757D-01
MO Center= -1.0D+00, -9.4D-01, 8.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.187418 7 O py 184 -0.177388 7 O s
Vector 46 Occ=2.000000D+00 E=-2.202661D-01
MO Center= -4.3D-01, 1.1D-01, 9.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.135454 12 C px 297 0.131514 11 C px
396 -0.128283 15 O pz
Vector 47 Occ=2.000000D+00 E=-2.042249D-01
MO Center= -6.0D-01, 7.6D-01, -2.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.250736 15 O px 398 0.224849 15 O px
423 -0.206721 16 O px 427 -0.187324 16 O px
390 0.173003 15 O px 424 -0.156032 16 O py
307 0.152642 11 C pz
Vector 48 Occ=2.000000D+00 E=-1.992700D-01
MO Center= -3.0D-01, 6.9D-01, -1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.221354 16 O px 372 -0.204253 14 N s
427 0.204013 16 O px 307 -0.186518 11 C pz
425 0.166112 16 O pz 396 0.152541 15 O pz
419 0.152503 16 O px 394 -0.151659 15 O px
Vector 49 Occ=2.000000D+00 E=-1.944126D-01
MO Center= 2.3D+00, 1.3D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.245181 3 O px 69 0.223629 3 O px
7 -0.197902 1 O px 11 -0.180978 1 O px
9 0.178530 1 O pz 61 0.168794 3 O px
13 0.160263 1 O pz 8 0.158128 1 O py
Vector 50 Occ=2.000000D+00 E=-1.923354D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.200305 3 O pz 7 0.193161 1 O px
71 0.191828 3 O pz 11 0.174859 1 O px
43 0.168169 2 N s
Vector 51 Occ=2.000000D+00 E=-1.839825D-01
MO Center= -4.4D-01, 7.2D-01, -1.5D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.268296 15 O pz 400 0.253285 15 O pz
424 0.244755 16 O py 428 0.217179 16 O py
392 0.185532 15 O pz 420 0.170980 16 O py
Vector 52 Occ=2.000000D+00 E=-1.718290D-01
MO Center= -1.1D+00, -9.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.217128 6 C pz 219 -0.211128 8 C py
183 0.201579 7 O pz 187 0.190058 7 O pz
132 0.183832 5 C py 131 0.173790 5 C px
217 0.171407 8 C s 241 0.162060 9 O pz
181 0.157844 7 O px 245 0.153798 9 O pz
Vector 53 Occ=2.000000D+00 E=-1.713852D-01
MO Center= 1.7D+00, 8.4D-01, 1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.250701 3 O pz 8 0.243279 1 O py
71 -0.230573 3 O pz 12 0.220786 1 O py
63 -0.174451 3 O pz 4 0.169913 1 O py
7 0.164937 1 O px 11 0.159467 1 O px
65 -0.156991 3 O px 69 -0.152352 3 O px
Vector 54 Occ=2.000000D+00 E=-1.470192D-01
MO Center= -1.2D+00, -1.1D+00, 3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.229678 7 O pz 187 0.224458 7 O pz
241 -0.194749 9 O pz 245 -0.194045 9 O pz
179 0.160195 7 O pz 219 -0.154480 8 C py
Vector 55 Occ=2.000000D+00 E=-1.296279D-01
MO Center= -2.0D-01, -7.8D-02, 1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.175301 11 C px
Vector 56 Occ=2.000000D+00 E=-4.782747D-02
MO Center= -2.0D-01, -3.7D-01, 5.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.178829 8 C px 330 -0.178419 12 C px
326 -0.175892 12 C px 214 0.172698 8 C px
219 -0.155497 8 C py 372 -0.154275 14 N s
Vector 57 Occ=0.000000D+00 E= 3.352646D-02
MO Center= 1.6D+00, 7.8D-01, 1.9D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.260512 2 N px 161 -0.244108 6 C py
36 0.224439 2 N px 220 -0.212437 8 C pz
307 0.205699 11 C pz 42 -0.198233 2 N pz
41 -0.174510 2 N py 69 -0.174729 3 O px
38 -0.170866 2 N pz 11 -0.168317 1 O px
Vector 58 Occ=0.000000D+00 E= 3.611733D-02
MO Center= -5.7D-01, 7.8D-01, -2.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.391933 14 N px 365 0.331810 14 N px
220 -0.315924 8 C pz 352 -0.263082 13 H s
427 -0.257590 16 O px 398 -0.253267 15 O px
373 0.238498 14 N px 130 0.226527 5 C s
423 -0.225543 16 O px 394 -0.223333 15 O px
Vector 59 Occ=0.000000D+00 E= 8.240682D-02
MO Center= -8.2D-01, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.180653 10 C s 479 -2.058675 20 H s
489 -1.748099 21 H s 219 1.413523 8 C py
220 1.409538 8 C pz 499 -1.218955 22 H s
161 -1.144186 6 C py 459 -0.930265 18 H s
271 0.866631 10 C s 246 -0.805752 9 O s
Vector 60 Occ=0.000000D+00 E= 1.037973D-01
MO Center= -3.5D-01, -2.2D+00, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.594457 17 H s 133 -2.632234 5 C pz
459 2.556253 18 H s 479 -2.466429 20 H s
161 2.122521 6 C py 102 1.779011 4 C px
131 -1.750222 5 C px 275 1.649234 10 C s
43 -1.463730 2 N s 159 -1.311250 6 C s
Vector 61 Occ=0.000000D+00 E= 1.101920D-01
MO Center= -1.5D+00, -4.9D-01, 2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.834342 13 H s 161 2.735534 6 C py
479 -2.395737 20 H s 489 2.296876 21 H s
335 2.044256 12 C py 459 2.051308 18 H s
469 -1.782613 19 H s 133 -1.209595 5 C pz
278 -1.105216 10 C pz 336 -1.076359 12 C pz
Vector 62 Occ=0.000000D+00 E= 1.170990D-01
MO Center= -1.4D-01, -1.7D+00, -1.7D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.390262 10 C s 219 3.985569 8 C py
352 -3.785073 13 H s 335 3.623856 12 C py
217 -3.467219 8 C s 459 3.480553 18 H s
499 -3.364447 22 H s 479 3.097895 20 H s
162 -2.607457 6 C pz 103 -2.514083 4 C py
Vector 63 Occ=0.000000D+00 E= 1.273909D-01
MO Center= -6.2D-01, -1.2D-02, 1.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.913370 13 H s 275 3.189094 10 C s
479 2.783870 20 H s 335 -2.698519 12 C py
307 -2.542117 11 C pz 220 2.377196 8 C pz
449 2.260737 17 H s 489 -2.166590 21 H s
469 -1.983546 19 H s 333 -1.859841 12 C s
Vector 64 Occ=0.000000D+00 E= 1.297261D-01
MO Center= 6.7D-01, -1.5D+00, 1.2D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.343395 17 H s 133 -5.494493 5 C pz
131 -4.446805 5 C px 352 -4.305179 13 H s
459 -4.122290 18 H s 161 -3.566742 6 C py
335 3.508720 12 C py 219 2.948879 8 C py
217 -2.317480 8 C s 104 2.231580 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.372449D-01
MO Center= -7.1D-02, -3.6D-01, -3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 1.564713 21 H s 499 -1.309358 22 H s
352 1.220918 13 H s 479 -1.133955 20 H s
335 -1.117866 12 C py 459 -1.022231 18 H s
219 -0.976594 8 C py 220 -0.858616 8 C pz
278 -0.737920 10 C pz 372 -0.662515 14 N s
Vector 66 Occ=0.000000D+00 E= 1.395280D-01
MO Center= -9.8D-02, -1.7D+00, -1.3D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.752123 18 H s 161 4.149883 6 C py
307 -3.216830 11 C pz 499 3.025470 22 H s
489 -2.973748 21 H s 104 -2.750086 4 C pz
275 2.441070 10 C s 220 2.245006 8 C pz
372 -2.144458 14 N s 449 -1.973852 17 H s
Vector 67 Occ=0.000000D+00 E= 1.499545D-01
MO Center= 4.8D-02, -2.0D+00, -6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.392884 18 H s 43 4.733263 2 N s
219 -4.700487 8 C py 104 -4.223971 4 C pz
489 -3.630368 21 H s 130 -3.495275 5 C s
217 3.430174 8 C s 101 -3.357696 4 C s
131 3.250552 5 C px 133 2.858684 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.632860D-01
MO Center= 1.4D-01, -4.5D-02, 2.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.227386 18 H s 43 5.001009 2 N s
102 -4.050924 4 C px 104 -3.897452 4 C pz
161 -3.806694 6 C py 449 3.587094 17 H s
489 3.542782 21 H s 307 -3.444373 11 C pz
499 -2.276121 22 H s 372 -2.126606 14 N s
Vector 69 Occ=0.000000D+00 E= 1.786503D-01
MO Center= -7.6D-02, -1.7D+00, 2.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.689901 18 H s 489 -3.616608 21 H s
161 3.402632 6 C py 479 3.196756 20 H s
449 -3.034039 17 H s 276 2.681151 10 C px
160 2.132761 6 C px 499 -2.142342 22 H s
131 2.073201 5 C px 335 -1.931734 12 C py
Vector 70 Occ=0.000000D+00 E= 1.813822D-01
MO Center= -2.4D-01, -1.1D+00, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.259785 14 N s 307 3.569930 11 C pz
161 -3.305384 6 C py 160 2.349154 6 C px
449 -2.313582 17 H s 278 -2.262284 10 C pz
479 -2.031562 20 H s 133 2.017725 5 C pz
489 2.009206 21 H s 188 1.913469 7 O s
Vector 71 Occ=0.000000D+00 E= 1.874958D-01
MO Center= 7.0D-02, 1.6D-01, -9.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -6.622048 11 C pz 161 6.482079 6 C py
459 6.350356 18 H s 217 5.298658 8 C s
372 -5.149459 14 N s 219 -4.705298 8 C py
103 4.571953 4 C py 352 -3.781868 13 H s
304 3.408678 11 C s 159 3.119999 6 C s
Vector 72 Occ=0.000000D+00 E= 1.905139D-01
MO Center= -1.6D-01, -7.8D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.287696 10 C s 161 -4.328997 6 C py
220 4.141294 8 C pz 459 -3.729026 18 H s
102 -2.665341 4 C px 219 2.399027 8 C py
306 -2.373798 11 C py 132 2.279800 5 C py
336 -2.227542 12 C pz 130 -2.138335 5 C s
Vector 73 Occ=0.000000D+00 E= 1.972979D-01
MO Center= -6.1D-01, 6.1D-01, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.462410 2 N s 372 4.459485 14 N s
307 4.371791 11 C pz 220 -4.323412 8 C pz
275 -4.309285 10 C s 72 -2.932112 3 O s
102 -2.522999 4 C px 103 -2.425107 4 C py
14 -2.370336 1 O s 217 -2.298475 8 C s
Vector 74 Occ=0.000000D+00 E= 2.002662D-01
MO Center= -5.8D-01, -1.2D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.781953 10 C s 220 8.219256 8 C pz
219 6.246013 8 C py 459 -5.874889 18 H s
161 -5.083465 6 C py 277 4.047615 10 C py
499 -3.909670 22 H s 131 2.439249 5 C px
305 2.145758 11 C px 449 -1.790905 17 H s
Vector 75 Occ=0.000000D+00 E= 2.010385D-01
MO Center= -6.9D-01, -2.3D+00, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.465351 10 C s 489 -5.256638 21 H s
161 -5.044347 6 C py 130 4.607282 5 C s
103 -4.449778 4 C py 162 -4.405761 6 C pz
217 -4.171480 8 C s 43 4.115932 2 N s
219 4.032081 8 C py 220 -3.933168 8 C pz
Vector 76 Occ=0.000000D+00 E= 2.118486D-01
MO Center= -5.4D-01, -1.1D+00, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.633495 6 C pz 217 6.428893 8 C s
459 -4.779751 18 H s 131 3.967091 5 C px
159 3.716290 6 C s 306 -3.580473 11 C py
275 -3.522139 10 C s 43 3.256024 2 N s
102 -3.104147 4 C px 489 2.980063 21 H s
Vector 77 Occ=0.000000D+00 E= 2.143082D-01
MO Center= -5.9D-01, -1.5D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 5.460510 20 H s 372 5.282662 14 N s
275 -4.926072 10 C s 401 -4.799056 15 O s
219 4.418215 8 C py 161 -4.135764 6 C py
305 3.634086 11 C px 217 -3.557080 8 C s
278 3.560080 10 C pz 307 3.559222 11 C pz
Vector 78 Occ=0.000000D+00 E= 2.190333D-01
MO Center= -3.1D-01, -6.0D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.571620 10 C s 401 -4.462270 15 O s
499 -3.838963 22 H s 132 3.109213 5 C py
374 2.974592 14 N py 102 2.914672 4 C px
334 -2.787997 12 C px 430 2.754760 16 O s
162 2.737228 6 C pz 133 -2.572705 5 C pz
Vector 79 Occ=0.000000D+00 E= 2.243696D-01
MO Center= -3.2D-01, -4.8D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.528051 14 N s 307 8.278607 11 C pz
104 7.155791 4 C pz 43 -6.747925 2 N s
220 -5.859326 8 C pz 160 -5.752398 6 C px
275 -4.981497 10 C s 219 -4.318456 8 C py
401 -3.802791 15 O s 336 -3.759117 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.287224D-01
MO Center= 5.0D-01, -3.3D-01, 1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.421534 8 C py 275 11.029224 10 C s
217 -10.849944 8 C s 335 9.152693 12 C py
131 -9.051936 5 C px 162 -7.246297 6 C pz
352 -7.029446 13 H s 103 -6.704404 4 C py
133 -6.713995 5 C pz 305 5.980697 11 C px
Vector 81 Occ=0.000000D+00 E= 2.322954D-01
MO Center= 4.6D-02, -9.3D-01, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.268235 10 C s 132 -6.267206 5 C py
220 -5.895829 8 C pz 217 -5.710409 8 C s
14 4.540398 1 O s 104 4.349027 4 C pz
43 -4.302812 2 N s 131 -4.180298 5 C px
161 4.160796 6 C py 219 4.042250 8 C py
Vector 82 Occ=0.000000D+00 E= 2.373234D-01
MO Center= 1.6D-01, 6.5D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.995807 12 C py 352 -6.759327 13 H s
275 -5.121807 10 C s 305 -3.906663 11 C px
499 3.832839 22 H s 217 3.601265 8 C s
218 3.488633 8 C px 104 -3.035258 4 C pz
276 -3.009384 10 C px 479 -2.997981 20 H s
Vector 83 Occ=0.000000D+00 E= 2.389938D-01
MO Center= -1.5D-01, -2.9D-01, 4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.133249 2 N s 218 6.224842 8 C px
131 5.662918 5 C px 161 5.581364 6 C py
220 5.148669 8 C pz 102 -4.817617 4 C px
104 -4.803214 4 C pz 305 -4.558045 11 C px
14 -4.027860 1 O s 72 -4.006970 3 O s
Vector 84 Occ=0.000000D+00 E= 2.439363D-01
MO Center= -2.5D-01, -1.0D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.635971 8 C s 275 -6.883860 10 C s
449 -6.243601 17 H s 459 5.565303 18 H s
103 5.429469 4 C py 219 -5.385770 8 C py
131 5.175805 5 C px 306 -4.721726 11 C py
133 4.578353 5 C pz 160 4.446132 6 C px
Vector 85 Occ=0.000000D+00 E= 2.495855D-01
MO Center= -8.0D-01, -5.3D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.600068 6 C pz 160 8.440176 6 C px
130 -7.944587 5 C s 219 -6.827927 8 C py
103 6.170608 4 C py 335 -6.184716 12 C py
217 6.120963 8 C s 218 -5.177433 8 C px
101 -5.036769 4 C s 132 4.964264 5 C py
Vector 86 Occ=0.000000D+00 E= 2.535484D-01
MO Center= 1.3D-01, -1.8D+00, 1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.655922 5 C pz 449 -9.678097 17 H s
459 7.867697 18 H s 43 6.796165 2 N s
275 6.531005 10 C s 104 -5.855306 4 C pz
161 5.392111 6 C py 131 5.326136 5 C px
220 3.164136 8 C pz 336 3.078493 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.597456D-01
MO Center= 1.6D-01, -1.8D-01, 9.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.008137 6 C pz 217 9.811738 8 C s
220 9.271017 8 C pz 131 8.973480 5 C px
130 -7.457404 5 C s 101 -6.416421 4 C s
104 -5.977781 4 C pz 132 5.979846 5 C py
159 5.887519 6 C s 459 -5.337445 18 H s
Vector 88 Occ=0.000000D+00 E= 2.678558D-01
MO Center= -2.8D-01, -3.3D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.658603 14 N s 102 7.885321 4 C px
305 6.809879 11 C px 307 6.562786 11 C pz
459 6.519886 18 H s 131 -6.331663 5 C px
218 -6.249628 8 C px 430 -5.294497 16 O s
334 -4.992130 12 C px 161 4.877572 6 C py
Vector 89 Occ=0.000000D+00 E= 2.697492D-01
MO Center= -1.8D-01, -2.9D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.452368 5 C px 162 7.764207 6 C pz
305 -7.672695 11 C px 132 7.298049 5 C py
217 5.795790 8 C s 102 -5.617173 4 C px
489 -5.590709 21 H s 160 5.431955 6 C px
130 -5.206234 5 C s 101 -5.049681 4 C s
Vector 90 Occ=0.000000D+00 E= 2.750594D-01
MO Center= -1.9D-01, -5.0D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.354464 11 C pz 162 8.721371 6 C pz
336 -8.319507 12 C pz 459 -5.312240 18 H s
133 -4.916355 5 C pz 131 4.622702 5 C px
161 -4.539040 6 C py 104 4.313511 4 C pz
220 -4.198419 8 C pz 372 3.874731 14 N s
Vector 91 Occ=0.000000D+00 E= 2.819335D-01
MO Center= -4.0D-03, -1.3D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -11.206819 4 C pz 43 10.361014 2 N s
220 10.361787 8 C pz 307 -9.492360 11 C pz
131 8.664872 5 C px 217 8.169197 8 C s
372 -6.733923 14 N s 101 -6.429792 4 C s
162 6.084877 6 C pz 160 6.048669 6 C px
Vector 92 Occ=0.000000D+00 E= 2.865671D-01
MO Center= 5.4D-01, 5.0D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.149132 14 N s 132 -13.008758 5 C py
307 11.743804 11 C pz 217 -11.552779 8 C s
162 -11.266702 6 C pz 131 -11.145593 5 C px
220 -11.113991 8 C pz 160 -8.279460 6 C px
45 -8.168906 2 N py 14 -7.431028 1 O s
Vector 93 Occ=0.000000D+00 E= 2.888725D-01
MO Center= 2.4D-02, 6.8D-02, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.895624 8 C s 131 16.551607 5 C px
162 15.702748 6 C pz 132 14.674952 5 C py
130 -14.360431 5 C s 160 13.876437 6 C px
220 13.483427 8 C pz 104 -12.630039 4 C pz
101 -12.258761 4 C s 219 -12.136710 8 C py
Vector 94 Occ=0.000000D+00 E= 2.905908D-01
MO Center= -1.4D-04, 1.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.178594 2 N s 220 10.372652 8 C pz
306 -9.174415 11 C py 104 -8.820832 4 C pz
132 8.834394 5 C py 131 7.925528 5 C px
102 -7.364709 4 C px 160 7.303378 6 C px
217 7.269319 8 C s 307 -6.290615 11 C pz
Vector 95 Occ=0.000000D+00 E= 2.946934D-01
MO Center= -2.9D-01, -4.6D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.012066 11 C pz 161 -11.269658 6 C py
372 10.560192 14 N s 103 -10.368983 4 C py
219 9.722429 8 C py 220 -9.017348 8 C pz
217 -8.050025 8 C s 72 -6.672534 3 O s
45 6.544291 2 N py 104 5.839510 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.009036D-01
MO Center= 1.1D-01, -1.1D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.403141 2 N s 220 -10.434763 8 C pz
102 -9.253934 4 C px 219 -8.184827 8 C py
104 -7.251830 4 C pz 14 -6.943184 1 O s
275 -6.571905 10 C s 306 6.065047 11 C py
103 -5.515389 4 C py 217 -5.353974 8 C s
Vector 97 Occ=0.000000D+00 E= 3.062637D-01
MO Center= 1.6D-01, -2.2D-01, 5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.017649 5 C px 219 -13.172834 8 C py
162 11.904321 6 C pz 217 11.566058 8 C s
43 8.670449 2 N s 104 -8.657221 4 C pz
130 -8.352844 5 C s 132 7.912746 5 C py
101 -7.838635 4 C s 102 -7.140058 4 C px
Vector 98 Occ=0.000000D+00 E= 3.134673D-01
MO Center= 7.6D-02, -5.5D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.323095 14 N s 307 11.276042 11 C pz
275 6.316944 10 C s 306 -6.292220 11 C py
161 -4.852972 6 C py 336 -4.748404 12 C pz
130 -4.262155 5 C s 219 4.137866 8 C py
131 4.009727 5 C px 401 -3.761080 15 O s
Vector 99 Occ=0.000000D+00 E= 3.230235D-01
MO Center= 4.2D-01, 2.7D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.348741 2 N s 162 6.471271 6 C pz
130 -5.076127 5 C s 132 5.025912 5 C py
104 -4.705662 4 C pz 160 4.696538 6 C px
217 4.250825 8 C s 218 -4.130628 8 C px
336 -4.079073 12 C pz 459 -4.049366 18 H s
Vector 100 Occ=0.000000D+00 E= 3.323378D-01
MO Center= -4.9D-01, -7.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.030127 10 C s 307 -11.060334 11 C pz
220 10.409168 8 C pz 372 -8.982137 14 N s
219 7.807186 8 C py 336 6.033358 12 C pz
430 4.981147 16 O s 459 -4.698162 18 H s
374 3.913816 14 N py 162 -3.551168 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.349875D-01
MO Center= 3.6D-01, 6.1D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.204126 2 N s 372 -8.088093 14 N s
104 -6.899831 4 C pz 102 -5.702437 4 C px
307 -5.488602 11 C pz 103 -4.894768 4 C py
336 4.306980 12 C pz 217 -4.112828 8 C s
14 -3.892745 1 O s 160 -2.997708 6 C px
Vector 102 Occ=0.000000D+00 E= 3.394985D-01
MO Center= 5.8D-01, -5.6D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.513323 8 C s 219 -20.086886 8 C py
162 16.313495 6 C pz 131 15.314922 5 C px
103 14.619801 4 C py 160 13.370961 6 C px
43 -12.664000 2 N s 130 -11.913846 5 C s
101 -10.795291 4 C s 132 10.363348 5 C py
Vector 103 Occ=0.000000D+00 E= 3.453160D-01
MO Center= -7.9D-01, -1.1D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.016175 14 N s 401 -4.550289 15 O s
307 4.366939 11 C pz 43 3.800757 2 N s
220 3.727505 8 C pz 132 -3.295263 5 C py
161 3.084163 6 C py 304 -3.068956 11 C s
97 -2.961153 4 C s 300 -2.850138 11 C s
Vector 104 Occ=0.000000D+00 E= 3.512977D-01
MO Center= -4.1D-01, -3.4D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.970077 11 C pz 104 7.894145 4 C pz
275 -7.747456 10 C s 220 -7.702827 8 C pz
336 -7.162750 12 C pz 372 5.501193 14 N s
306 -5.054817 11 C py 133 -4.554314 5 C pz
305 4.182017 11 C px 162 3.605453 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.615837D-01
MO Center= -3.8D-01, -5.0D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.525312 8 C pz 275 12.424268 10 C s
307 -7.843182 11 C pz 101 -7.769371 4 C s
130 -7.489533 5 C s 131 7.113269 5 C px
132 6.734947 5 C py 160 6.373605 6 C px
162 6.260909 6 C pz 104 -6.139710 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.668369D-01
MO Center= -2.2D-01, 1.5D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.427027 14 N s 104 -6.171204 4 C pz
131 5.597890 5 C px 130 -4.875180 5 C s
305 -4.535345 11 C px 133 4.411936 5 C pz
375 4.120498 14 N pz 132 4.065996 5 C py
217 4.071439 8 C s 101 -4.035626 4 C s
Vector 107 Occ=0.000000D+00 E= 3.712158D-01
MO Center= 3.2D-01, -2.5D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.023862 8 C s 220 16.102075 8 C pz
131 14.811266 5 C px 372 -12.758030 14 N s
132 11.457008 5 C py 162 11.293598 6 C pz
101 -10.963961 4 C s 130 -9.512232 5 C s
103 9.147416 4 C py 307 -9.075468 11 C pz
Vector 108 Occ=0.000000D+00 E= 3.762995D-01
MO Center= 4.0D-01, 1.0D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.568720 11 C pz 372 8.242825 14 N s
336 -6.044315 12 C pz 132 -5.089592 5 C py
133 5.027747 5 C pz 449 -4.595722 17 H s
104 3.820719 4 C pz 374 -3.747367 14 N py
430 -3.447056 16 O s 334 -3.316073 12 C px
Vector 109 Occ=0.000000D+00 E= 3.831988D-01
MO Center= 2.5D-01, -6.8D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.183796 5 C px 220 14.556074 8 C pz
217 13.673571 8 C s 162 11.687957 6 C pz
132 11.216440 5 C py 160 9.513361 6 C px
133 9.347000 5 C pz 130 -8.959993 5 C s
101 -8.905983 4 C s 306 -8.468298 11 C py
Vector 110 Occ=0.000000D+00 E= 3.869891D-01
MO Center= 6.4D-02, 2.8D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.272507 10 C s 336 4.261655 12 C pz
374 3.824123 14 N py 218 3.767905 8 C px
401 -3.728489 15 O s 219 3.492069 8 C py
161 -3.454185 6 C py 271 3.313814 10 C s
334 3.323155 12 C px 335 3.159236 12 C py
Vector 111 Occ=0.000000D+00 E= 3.934530D-01
MO Center= 6.0D-02, -4.2D-01, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.542056 10 C s 217 -8.815354 8 C s
219 8.343584 8 C py 132 -6.630491 5 C py
131 -4.736617 5 C px 162 -4.631728 6 C pz
159 -4.591633 6 C s 336 4.094020 12 C pz
72 3.959821 3 O s 459 3.969524 18 H s
Vector 112 Occ=0.000000D+00 E= 3.968537D-01
MO Center= 9.1D-02, -1.0D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.623321 10 C s 219 14.974259 8 C py
220 6.822079 8 C pz 161 -6.306634 6 C py
305 6.168254 11 C px 335 5.741393 12 C py
217 -4.731509 8 C s 103 -4.068904 4 C py
155 3.805082 6 C s 277 3.663920 10 C py
Vector 113 Occ=0.000000D+00 E= 3.989083D-01
MO Center= -2.2D-02, 2.0D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.809027 8 C pz 130 -12.081311 5 C s
101 -10.280743 4 C s 104 -10.004229 4 C pz
219 -9.945402 8 C py 161 9.276861 6 C py
162 9.068228 6 C pz 217 9.087172 8 C s
131 8.907041 5 C px 103 7.723727 4 C py
Vector 114 Occ=0.000000D+00 E= 4.024052D-01
MO Center= -4.8D-02, 1.5D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.454807 8 C pz 275 10.989066 10 C s
335 -10.662862 12 C py 130 -9.790400 5 C s
162 9.276349 6 C pz 334 -8.999710 12 C px
160 8.349403 6 C px 218 -8.121256 8 C px
352 7.817059 13 H s 132 7.153067 5 C py
Vector 115 Occ=0.000000D+00 E= 4.128209D-01
MO Center= -8.4D-01, -9.1D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.651293 8 C s 220 10.813149 8 C pz
307 -10.597907 11 C pz 160 9.178241 6 C px
162 9.143986 6 C pz 103 7.467449 4 C py
104 -7.325986 4 C pz 130 -7.259282 5 C s
101 -6.911997 4 C s 132 6.680579 5 C py
Vector 116 Occ=0.000000D+00 E= 4.171956D-01
MO Center= 8.2D-02, 4.7D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.629670 11 C pz 161 -11.083091 6 C py
372 8.121430 14 N s 336 -7.780047 12 C pz
220 -7.560601 8 C pz 459 -6.786253 18 H s
104 6.337049 4 C pz 306 -4.853279 11 C py
133 -4.145903 5 C pz 155 3.943383 6 C s
Vector 117 Occ=0.000000D+00 E= 4.197410D-01
MO Center= -3.6D-01, -2.6D-03, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.898943 6 C py 459 6.696884 18 H s
305 6.449763 11 C px 104 6.046985 4 C pz
217 -5.564817 8 C s 162 -5.460957 6 C pz
275 5.299135 10 C s 131 -4.733773 5 C px
132 -4.669447 5 C py 46 -4.517910 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.258362D-01
MO Center= -3.4D-01, -1.3D-01, 2.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.511670 8 C pz 307 -9.485988 11 C pz
103 9.399823 4 C py 372 -8.355881 14 N s
45 -8.035180 2 N py 217 6.468426 8 C s
161 5.941810 6 C py 72 5.794755 3 O s
133 5.261997 5 C pz 14 -5.201123 1 O s
Vector 119 Occ=0.000000D+00 E= 4.328412D-01
MO Center= -9.6D-02, -4.5D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 9.337084 14 N py 133 7.984354 5 C pz
220 -7.444109 8 C pz 430 6.241634 16 O s
449 -6.085733 17 H s 132 -6.034468 5 C py
219 -5.505706 8 C py 104 -5.456398 4 C pz
46 5.233687 2 N pz 126 4.994422 5 C s
Vector 120 Occ=0.000000D+00 E= 4.380603D-01
MO Center= -2.6D-02, 3.6D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.032109 14 N s 373 5.220420 14 N px
104 -4.488484 4 C pz 131 4.446913 5 C px
307 -4.246852 11 C pz 336 4.161513 12 C pz
162 3.820844 6 C pz 213 3.832667 8 C s
246 -3.640383 9 O s 459 3.466109 18 H s
Vector 121 Occ=0.000000D+00 E= 4.395108D-01
MO Center= 5.6D-02, -3.2D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.283764 8 C pz 132 10.553610 5 C py
217 7.430869 8 C s 160 6.982613 6 C px
162 6.908265 6 C pz 130 -5.787894 5 C s
102 5.229248 4 C px 218 -5.062585 8 C px
334 -5.077731 12 C px 219 -4.532594 8 C py
Vector 122 Occ=0.000000D+00 E= 4.458202D-01
MO Center= -6.1D-01, 3.7D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.612736 8 C py 306 -9.391910 11 C py
335 8.642243 12 C py 104 8.128400 4 C pz
374 7.421142 14 N py 46 -5.910773 2 N pz
305 5.346556 11 C px 430 4.707157 16 O s
336 -4.412554 12 C pz 131 -4.367944 5 C px
Vector 123 Occ=0.000000D+00 E= 4.496267D-01
MO Center= -2.0D-01, 1.8D-01, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.524014 11 C pz 336 -5.658532 12 C pz
162 5.503034 6 C pz 218 -5.147934 8 C px
375 -5.069712 14 N pz 44 4.655075 2 N px
104 4.583648 4 C pz 220 -4.218464 8 C pz
275 4.071925 10 C s 305 4.029769 11 C px
Vector 124 Occ=0.000000D+00 E= 4.530974D-01
MO Center= -1.1D+00, -4.2D-01, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.815894 8 C pz 275 6.527881 10 C s
218 -6.069169 8 C px 160 5.956293 6 C px
374 -5.680338 14 N py 430 -5.605084 16 O s
372 5.495943 14 N s 133 5.381570 5 C pz
401 4.429078 15 O s 188 -3.873820 7 O s
Vector 125 Occ=0.000000D+00 E= 4.574270D-01
MO Center= -7.4D-01, 4.2D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.924876 8 C py 103 -5.924235 4 C py
275 5.825844 10 C s 43 5.745175 2 N s
335 5.127802 12 C py 162 -5.099840 6 C pz
372 -5.043377 14 N s 305 5.002460 11 C px
300 -4.766779 11 C s 131 -4.532478 5 C px
Vector 126 Occ=0.000000D+00 E= 4.646642D-01
MO Center= -2.4D-01, -4.2D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.129862 8 C s 220 17.234740 8 C pz
103 13.892290 4 C py 131 13.274370 5 C px
219 -11.612989 8 C py 130 -11.002978 5 C s
307 -10.870118 11 C pz 162 10.548724 6 C pz
159 10.438982 6 C s 101 -10.290264 4 C s
Vector 127 Occ=0.000000D+00 E= 4.714065D-01
MO Center= 1.3D-02, -9.1D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.506788 12 C pz 307 -7.747763 11 C pz
375 7.475083 14 N pz 131 -7.336378 5 C px
217 -6.589911 8 C s 162 -6.531723 6 C pz
219 5.666989 8 C py 430 5.642121 16 O s
46 5.396719 2 N pz 305 5.385840 11 C px
Vector 128 Occ=0.000000D+00 E= 4.718942D-01
MO Center= -5.2D-01, -1.9D-01, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.890620 8 C pz 131 8.359939 5 C px
162 8.227680 6 C pz 217 8.007750 8 C s
307 -7.797345 11 C pz 372 7.073811 14 N s
132 6.978455 5 C py 43 -6.320107 2 N s
159 5.392588 6 C s 104 -4.437104 4 C pz
Vector 129 Occ=0.000000D+00 E= 4.767930D-01
MO Center= -2.7D-01, -9.7D-02, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.453830 14 N s 162 8.087984 6 C pz
43 7.477345 2 N s 131 5.837303 5 C px
219 -5.016989 8 C py 72 -4.818560 3 O s
14 -4.644357 1 O s 102 -4.577693 4 C px
213 -4.327254 8 C s 44 4.167433 2 N px
Vector 130 Occ=0.000000D+00 E= 4.803711D-01
MO Center= -3.4D-01, -3.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.793296 8 C pz 131 13.674049 5 C px
217 12.244276 8 C s 372 -11.802609 14 N s
307 -10.599875 11 C pz 101 -9.627752 4 C s
104 -9.266117 4 C pz 132 8.782783 5 C py
159 8.145289 6 C s 130 -7.704085 5 C s
Vector 131 Occ=0.000000D+00 E= 4.829257D-01
MO Center= 3.9D-01, -2.8D-02, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.581956 14 N s 43 8.032591 2 N s
155 -6.147565 6 C s 430 -5.485623 16 O s
14 -4.875362 1 O s 335 4.837655 12 C py
352 -4.614727 13 H s 104 -4.481955 4 C pz
161 4.440730 6 C py 160 4.301915 6 C px
Vector 132 Occ=0.000000D+00 E= 4.924273D-01
MO Center= -2.5D-01, -3.9D-01, -1.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.114823 14 N s 133 9.352894 5 C pz
401 -7.971220 15 O s 459 6.719173 18 H s
449 -5.689330 17 H s 72 -5.620494 3 O s
43 5.324905 2 N s 160 5.190213 6 C px
45 5.133320 2 N py 131 4.806066 5 C px
Vector 133 Occ=0.000000D+00 E= 4.958814D-01
MO Center= -4.0D-01, -8.5D-02, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 18.271261 6 C px 217 18.059199 8 C s
131 16.503965 5 C px 132 16.345436 5 C py
162 15.884442 6 C pz 372 -13.968545 14 N s
220 13.340403 8 C pz 101 -12.098652 4 C s
130 -11.668565 5 C s 218 -11.326567 8 C px
Vector 134 Occ=0.000000D+00 E= 5.050600D-01
MO Center= -3.6D-01, 1.7D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -9.823042 5 C px 104 9.767375 4 C pz
188 -6.872797 7 O s 217 -6.877404 8 C s
103 -6.732101 4 C py 130 6.557791 5 C s
220 -6.173934 8 C pz 101 6.012908 4 C s
133 -6.041101 5 C pz 305 6.000659 11 C px
center of mass
--------------
x = -0.08961555 y = -0.05816819 z = 0.03581852
moments of inertia (a.u.)
------------------
4233.177916671251 -833.857665919610 -1147.611882287523
-833.857665919610 4210.748300704539 -236.680470367682
-1147.611882287523 -236.680470367682 2953.983916660416
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.005738 6.626529 6.626529 -13.247321
1 0 1 0 -0.963496 7.847521 7.847521 -16.658538
1 0 0 1 -0.694854 -1.641548 -1.641548 2.588242
2 2 0 0 -83.257344 -417.454671 -417.454671 751.651999
2 1 1 0 -7.705877 -222.241623 -222.241623 436.777370
2 1 0 1 -9.087909 -293.448717 -293.448717 577.809525
2 0 2 0 -73.752212 -445.167969 -445.167969 816.583726
2 0 1 1 3.198564 -68.399939 -68.399939 139.998443
2 0 0 2 -90.852524 -753.878189 -753.878189 1416.903853
Line search:
step= 1.00 grad=-3.7D-04 hess= 1.3D-04 energy= -831.899034 mode=downhill
new step= 1.43 predicted energy= -831.899058
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.27664567 0.41447136 3.07575754
2 N 7.0000 1.89062578 0.99443319 2.05980756
3 O 8.0000 2.35723353 2.08021116 1.70329672
4 C 6.0000 0.84237169 0.37192276 1.24427790
5 C 6.0000 0.34107825 -0.85789635 1.63612972
6 C 6.0000 -0.85821611 -1.40020038 0.97059114
7 O 8.0000 -2.13952137 -1.05290064 1.69741221
8 C 6.0000 -0.88824031 -0.95526211 -0.44760750
9 O 8.0000 -1.63717277 -1.69063091 -1.34466938
10 C 6.0000 -0.92873780 -2.76070664 -1.96197637
11 C 6.0000 -0.35960179 0.27715950 -0.78241662
12 C 6.0000 0.45378592 1.03234622 0.07568750
13 H 1.0000 0.82780245 2.00110473 -0.19872602
14 N 7.0000 -0.59387447 0.82916979 -2.11738279
15 O 8.0000 -0.96360718 1.99966082 -2.19779717
16 O 8.0000 -0.40230833 0.10828626 -3.09508041
17 H 1.0000 0.75703637 -1.35139440 2.49925127
18 H 1.0000 -0.91846930 -2.48800955 1.02210124
19 H 1.0000 -2.18609213 -0.08957859 1.70777179
20 H 1.0000 -1.65155908 -3.29643237 -2.57635595
21 H 1.0000 -0.52321051 -3.44668985 -1.21226573
22 H 1.0000 -0.12287735 -2.37708535 -2.58928611
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.5761362849
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-13.5971734609 -17.3210433937 2.5869112229
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.49797E-07
Largest S eigenvalue : 6.66679E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.50D-07 1.52D-06 2.12D-06 5.83D-06 6.67D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1906.0
Time prior to 1st pass: 1906.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8985311882 -1.86D+03 2.04D-04 2.99D-03 1915.7
d= 0,ls=0.0,diis 2 -831.8990424070 -5.11D-04 2.54D-05 4.50D-05 1925.5
d= 0,ls=0.0,diis 3 -831.8990456178 -3.21D-06 1.39D-05 4.61D-05 1935.1
d= 0,ls=0.0,diis 4 -831.8990491810 -3.56D-06 5.56D-06 1.11D-05 1944.9
d= 0,ls=0.0,diis 5 -831.8990500820 -9.01D-07 2.31D-06 2.66D-06 1954.7
Total DFT energy = -831.899050082044
One electron energy = -3195.761398397037
Coulomb energy = 1441.392079660592
Exchange-Corr. energy = -106.105867630482
Nuclear repulsion energy = 1028.576136284883
Numeric. integr. density = 112.000067755518
Total iterative time = 48.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004161D+01
MO Center= 3.4D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565196 5 C s 118 0.452650 5 C s
Vector 16 Occ=2.000000D+00 E=-1.112019D+00
MO Center= -6.4D-01, 9.4D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389582 14 N s 393 0.267759 15 O s
422 0.268870 16 O s 368 0.166577 14 N s
426 0.156494 16 O s 397 0.153685 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102008D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390519 2 N s 6 0.269778 1 O s
64 0.265466 3 O s 10 0.158432 1 O s
68 0.154767 3 O s 39 0.150251 2 N s
Vector 18 Occ=2.000000D+00 E=-9.412665D-01
MO Center= -1.1D+00, -4.9D-01, -1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.370617 9 O s 393 -0.249178 15 O s
242 0.237709 9 O s 422 0.229380 16 O s
397 -0.169731 15 O s
Vector 19 Occ=2.000000D+00 E=-9.342928D-01
MO Center= -9.8D-01, -2.4D-01, -1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.334682 9 O s 422 -0.278888 16 O s
393 0.260102 15 O s 242 0.215777 9 O s
426 -0.201047 16 O s 397 0.180814 15 O s
Vector 20 Occ=2.000000D+00 E=-9.258964D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.359205 3 O s 6 0.355884 1 O s
68 -0.265727 3 O s 10 0.263843 1 O s
37 -0.160285 2 N py
Vector 21 Occ=2.000000D+00 E=-8.675071D-01
MO Center= -1.9D+00, -9.5D-01, 1.5D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503502 7 O s 184 0.349799 7 O s
176 -0.170913 7 O s 151 0.168295 6 C s
Vector 22 Occ=2.000000D+00 E=-7.491682D-01
MO Center= 1.0D-01, 2.1D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.255754 11 C s 93 0.238254 4 C s
325 0.212403 12 C s
Vector 23 Occ=2.000000D+00 E=-6.945931D-01
MO Center= 3.5D-01, 4.0D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.251463 4 C s 296 -0.238480 11 C s
372 0.157402 14 N s
Vector 24 Occ=2.000000D+00 E=-6.427473D-01
MO Center= -4.1D-01, -6.5D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267092 6 C s 209 0.204714 8 C s
122 0.166234 5 C s
Vector 25 Occ=2.000000D+00 E=-6.007060D-01
MO Center= -4.4D-01, -1.6D+00, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354336 10 C s
Vector 26 Occ=2.000000D+00 E=-5.764747D-01
MO Center= 9.5D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287697 12 C s 364 -0.220427 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362204D-01
MO Center= 3.9D-02, -7.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.214561 5 C s 209 -0.207506 8 C s
267 -0.195256 10 C s 35 -0.193511 2 N s
238 0.164160 9 O s
Vector 28 Occ=2.000000D+00 E=-5.016947D-01
MO Center= -4.4D-01, -4.1D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248736 6 C s 325 0.168349 12 C s
Vector 29 Occ=2.000000D+00 E=-4.601712D-01
MO Center= -2.5D-02, 5.0D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.217900 16 O s 422 -0.202904 16 O s
364 0.199115 14 N s 397 -0.176148 15 O s
393 -0.170818 15 O s
Vector 30 Occ=2.000000D+00 E=-4.452645D-01
MO Center= 1.0D+00, 7.4D-01, 7.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.200359 1 O s 6 0.183475 1 O s
68 0.183797 3 O s 35 -0.168916 2 N s
64 0.167682 3 O s
Vector 31 Occ=2.000000D+00 E=-4.198355D-01
MO Center= -5.1D-01, 3.6D-01, -1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.257695 14 N px 361 0.170091 14 N px
369 0.161000 14 N px 220 0.157716 8 C pz
Vector 32 Occ=2.000000D+00 E=-4.086369D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229973 2 N px 38 -0.184224 2 N pz
32 0.150856 2 N px 37 -0.150810 2 N py
Vector 33 Occ=2.000000D+00 E=-4.046688D-01
MO Center= -6.0D-01, 3.7D-01, -2.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.206515 15 O s 426 -0.203867 16 O s
395 0.176114 15 O py 393 0.167690 15 O s
422 -0.165439 16 O s 425 0.162946 16 O pz
366 -0.151490 14 N py
Vector 34 Occ=2.000000D+00 E=-4.027822D-01
MO Center= -1.3D-01, -7.3D-02, -7.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.135717 15 O s 366 0.134669 14 N py
68 0.130821 3 O s
Vector 35 Occ=2.000000D+00 E=-3.930171D-01
MO Center= 1.7D+00, 9.9D-01, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.235753 1 O s 68 -0.213296 3 O s
6 0.189054 1 O s 9 0.175454 1 O pz
37 0.170159 2 N py 64 -0.170586 3 O s
66 -0.163882 3 O py 38 -0.160739 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.826785D-01
MO Center= 8.1D-03, -2.8D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.185145 4 C s
Vector 37 Occ=2.000000D+00 E=-3.660672D-01
MO Center= -1.0D+00, -6.7D-01, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.205653 7 O py
Vector 38 Occ=2.000000D+00 E=-3.546297D-01
MO Center= -7.3D-01, -1.5D+00, -7.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.172487 10 C py 239 0.153167 9 O px
Vector 39 Occ=2.000000D+00 E=-3.495725D-01
MO Center= -8.5D-01, -1.5D+00, -9.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.184598 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.202167D-01
MO Center= -3.3D-01, -1.1D+00, -5.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 0.134182 22 H s 269 0.123122 10 C py
328 -0.123479 12 C pz
Vector 41 Occ=2.000000D+00 E=-3.053352D-01
MO Center= -9.0D-01, -1.4D+00, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.189048 6 C py 181 0.171324 7 O px
Vector 42 Occ=2.000000D+00 E=-3.011565D-01
MO Center= -1.2D-01, -1.9D-01, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.154396 12 C py
Vector 43 Occ=2.000000D+00 E=-2.637125D-01
MO Center= -1.6D-02, -5.5D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.170066 17 H s 125 0.167348 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.454806D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.228466 9 O px 243 0.198380 9 O px
235 0.157537 9 O px 477 0.156370 20 H s
268 -0.153940 10 C px
Vector 45 Occ=2.000000D+00 E=-2.348872D-01
MO Center= -1.0D+00, -9.2D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.185629 7 O py 184 -0.176888 7 O s
Vector 46 Occ=2.000000D+00 E=-2.198728D-01
MO Center= -4.5D-01, 1.1D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.135621 12 C px 396 -0.130840 15 O pz
297 0.129334 11 C px
Vector 47 Occ=2.000000D+00 E=-2.043229D-01
MO Center= -6.1D-01, 7.5D-01, -2.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.252986 15 O px 398 0.226985 15 O px
423 -0.209479 16 O px 427 -0.189918 16 O px
390 0.174543 15 O px 424 -0.152644 16 O py
307 0.151088 11 C pz
Vector 48 Occ=2.000000D+00 E=-1.994138D-01
MO Center= -3.1D-01, 6.7D-01, -1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.219660 16 O px 372 0.205163 14 N s
427 -0.202418 16 O px 307 0.184089 11 C pz
425 -0.166496 16 O pz 396 -0.155131 15 O pz
419 -0.151377 16 O px
Vector 49 Occ=2.000000D+00 E=-1.943965D-01
MO Center= 2.3D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.245644 3 O px 69 0.224039 3 O px
7 -0.194289 1 O px 9 0.179981 1 O pz
11 -0.177683 1 O px 61 0.169149 3 O px
8 0.160806 1 O py 13 0.161515 1 O pz
Vector 50 Occ=2.000000D+00 E=-1.925051D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.200465 3 O pz 7 0.196444 1 O px
71 0.191969 3 O pz 11 0.177903 1 O px
43 0.168050 2 N s
Vector 51 Occ=2.000000D+00 E=-1.840901D-01
MO Center= -4.6D-01, 6.8D-01, -1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.264449 15 O pz 400 0.249749 15 O pz
424 0.245306 16 O py 428 0.217856 16 O py
392 0.182836 15 O pz 420 0.171387 16 O py
Vector 52 Occ=2.000000D+00 E=-1.719453D-01
MO Center= -1.4D+00, -1.1D+00, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.198268 7 O pz 219 -0.197156 8 C py
162 0.192372 6 C pz 187 0.186805 7 O pz
241 0.178643 9 O pz 245 0.170340 9 O pz
181 0.160962 7 O px 240 -0.158370 9 O py
244 -0.155083 9 O py 132 0.152135 5 C py
Vector 53 Occ=2.000000D+00 E=-1.712918D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.260204 3 O pz 8 0.258220 1 O py
71 -0.238918 3 O pz 12 0.234555 1 O py
131 -0.184943 5 C px 4 0.180395 1 O py
63 -0.181061 3 O pz 7 0.179136 1 O px
11 0.172994 1 O px 217 -0.158112 8 C s
Vector 54 Occ=2.000000D+00 E=-1.466892D-01
MO Center= -1.2D+00, -1.1D+00, 3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.232237 7 O pz 187 0.226750 7 O pz
241 -0.194164 9 O pz 245 -0.193581 9 O pz
179 0.161973 7 O pz 219 -0.155754 8 C py
Vector 55 Occ=2.000000D+00 E=-1.297293D-01
MO Center= -2.1D-01, -7.9D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.175122 11 C px
Vector 56 Occ=2.000000D+00 E=-4.820087D-02
MO Center= -2.0D-01, -3.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.179123 8 C px 330 -0.179247 12 C px
326 -0.175810 12 C px 214 0.173515 8 C px
219 -0.155409 8 C py 372 -0.152703 14 N s
Vector 57 Occ=0.000000D+00 E= 3.348607D-02
MO Center= 1.6D+00, 7.9D-01, 1.9D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.259225 2 N px 161 -0.243157 6 C py
36 0.223309 2 N px 220 -0.221532 8 C pz
307 0.205939 11 C pz 42 -0.198750 2 N pz
41 -0.175978 2 N py 69 -0.173906 3 O px
38 -0.171258 2 N pz 11 -0.167671 1 O px
Vector 58 Occ=0.000000D+00 E= 3.603299D-02
MO Center= -5.9D-01, 7.5D-01, -2.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.391083 14 N px 365 0.331253 14 N px
220 -0.309303 8 C pz 352 -0.257992 13 H s
427 -0.257104 16 O px 398 -0.253300 15 O px
373 0.238409 14 N px 423 -0.225114 16 O px
394 -0.223153 15 O px 130 0.221293 5 C s
Vector 59 Occ=0.000000D+00 E= 8.254020D-02
MO Center= -8.0D-01, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.189460 10 C s 479 -2.070634 20 H s
489 -1.726371 21 H s 220 1.462274 8 C pz
219 1.398772 8 C py 499 -1.217955 22 H s
161 -1.171370 6 C py 459 -0.989361 18 H s
271 0.878233 10 C s 246 -0.814806 9 O s
Vector 60 Occ=0.000000D+00 E= 1.038037D-01
MO Center= -3.4D-01, -2.2D+00, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.618552 17 H s 133 -2.657073 5 C pz
459 2.533738 18 H s 479 -2.450323 20 H s
161 2.104931 6 C py 131 -1.812349 5 C px
102 1.786155 4 C px 275 1.678202 10 C s
43 -1.476434 2 N s 159 -1.328533 6 C s
Vector 61 Occ=0.000000D+00 E= 1.103226D-01
MO Center= -1.4D+00, -4.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.945022 13 H s 161 2.724255 6 C py
479 -2.359987 20 H s 489 2.268275 21 H s
335 2.160583 12 C py 459 2.104186 18 H s
469 -1.764954 19 H s 133 -1.258031 5 C pz
278 -1.074763 10 C pz 336 -1.041872 12 C pz
Vector 62 Occ=0.000000D+00 E= 1.169650D-01
MO Center= -1.9D-01, -1.8D+00, -1.7D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.430845 10 C s 219 3.858764 8 C py
352 -3.674268 13 H s 335 3.530851 12 C py
459 3.542530 18 H s 217 -3.352557 8 C s
499 -3.352430 22 H s 479 3.165538 20 H s
162 -2.553242 6 C pz 103 -2.439942 4 C py
Vector 63 Occ=0.000000D+00 E= 1.274912D-01
MO Center= -5.9D-01, 1.8D-01, 1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.193641 13 H s 275 3.173698 10 C s
335 -2.971117 12 C py 479 2.672467 20 H s
307 -2.640943 11 C pz 220 2.578843 8 C pz
489 -2.069823 21 H s 469 -1.998983 19 H s
333 -1.916311 12 C s 449 1.856326 17 H s
Vector 64 Occ=0.000000D+00 E= 1.297479D-01
MO Center= 6.3D-01, -1.7D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.498139 17 H s 133 -5.558143 5 C pz
131 -4.521780 5 C px 459 -4.208492 18 H s
352 -4.062062 13 H s 161 -3.633798 6 C py
335 3.355451 12 C py 219 2.958939 8 C py
217 -2.383789 8 C s 104 2.241411 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.370683D-01
MO Center= -7.5D-02, -3.8D-01, -3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 1.591581 21 H s 499 -1.354393 22 H s
352 1.192872 13 H s 479 -1.129828 20 H s
335 -1.098591 12 C py 459 -1.049225 18 H s
219 -0.921722 8 C py 220 -0.815991 8 C pz
278 -0.745497 10 C pz 372 -0.684039 14 N s
Vector 66 Occ=0.000000D+00 E= 1.397010D-01
MO Center= -8.1D-02, -1.7D+00, -1.3D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.639475 18 H s 161 4.110904 6 C py
499 3.157949 22 H s 307 -3.080925 11 C pz
489 -2.945010 21 H s 104 -2.711288 4 C pz
275 2.231842 10 C s 220 2.094787 8 C pz
372 -2.045813 14 N s 160 1.900478 6 C px
Vector 67 Occ=0.000000D+00 E= 1.494144D-01
MO Center= 2.7D-02, -2.0D+00, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.306680 18 H s 219 -4.741148 8 C py
43 4.584600 2 N s 104 -4.030620 4 C pz
489 -3.512939 21 H s 130 -3.427907 5 C s
217 3.427942 8 C s 101 -3.286976 4 C s
131 3.193662 5 C px 277 -2.791147 10 C py
Vector 68 Occ=0.000000D+00 E= 1.631361D-01
MO Center= 2.0D-01, -1.4D-02, 2.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.145636 2 N s 459 -5.148495 18 H s
102 -4.149034 4 C px 104 -3.955755 4 C pz
161 -3.856340 6 C py 449 3.553750 17 H s
489 3.436078 21 H s 307 -3.413918 11 C pz
499 -2.263471 22 H s 372 -2.078310 14 N s
Vector 69 Occ=0.000000D+00 E= 1.790545D-01
MO Center= -7.4D-02, -1.7D+00, 1.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.506189 18 H s 489 -3.421048 21 H s
161 3.286404 6 C py 479 3.079196 20 H s
449 -2.994165 17 H s 276 2.597751 10 C px
160 2.358463 6 C px 131 2.283281 5 C px
499 -2.116807 22 H s 335 -1.975104 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812515D-01
MO Center= -2.0D-01, -1.0D+00, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.342306 14 N s 307 3.733375 11 C pz
161 -3.382831 6 C py 160 2.270258 6 C px
278 -2.248038 10 C pz 449 -2.219335 17 H s
479 -2.225914 20 H s 489 2.075650 21 H s
133 1.965599 5 C pz 188 1.931793 7 O s
Vector 71 Occ=0.000000D+00 E= 1.875235D-01
MO Center= 6.8D-02, 2.0D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -6.489166 11 C pz 161 5.950407 6 C py
459 5.853174 18 H s 217 5.209263 8 C s
372 -5.125691 14 N s 103 4.447758 4 C py
219 -4.306781 8 C py 352 -3.756022 13 H s
304 3.362933 11 C s 159 3.062957 6 C s
Vector 72 Occ=0.000000D+00 E= 1.902006D-01
MO Center= -2.1D-01, -9.5D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.475185 10 C s 161 -4.854149 6 C py
459 -4.302010 18 H s 220 4.034053 8 C pz
219 2.927672 8 C py 102 -2.720130 4 C px
306 -2.521117 11 C py 132 2.180977 5 C py
130 -2.101524 5 C s 336 -2.081319 12 C pz
Vector 73 Occ=0.000000D+00 E= 1.972972D-01
MO Center= -6.3D-01, 6.0D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.463464 2 N s 220 -4.549454 8 C pz
275 -4.508758 10 C s 307 4.483555 11 C pz
372 4.398133 14 N s 72 -2.947150 3 O s
102 -2.581163 4 C px 103 -2.477154 4 C py
217 -2.359400 8 C s 14 -2.295087 1 O s
Vector 74 Occ=0.000000D+00 E= 2.001161D-01
MO Center= -6.4D-01, -1.1D+00, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.384160 10 C s 220 8.551764 8 C pz
219 5.799222 8 C py 459 -5.622802 18 H s
161 -4.860545 6 C py 277 4.008468 10 C py
499 -3.832024 22 H s 131 2.886829 5 C px
305 1.978318 11 C px 372 1.963009 14 N s
Vector 75 Occ=0.000000D+00 E= 2.011103D-01
MO Center= -6.3D-01, -2.3D+00, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.873599 10 C s 161 -5.372400 6 C py
489 -5.077935 21 H s 130 4.517725 5 C s
103 -4.459331 4 C py 162 -4.259466 6 C pz
43 4.194266 2 N s 217 -4.160385 8 C s
219 4.165747 8 C py 101 3.718163 4 C s
Vector 76 Occ=0.000000D+00 E= 2.116158D-01
MO Center= -5.5D-01, -1.1D+00, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.699327 6 C pz 217 6.574902 8 C s
459 -4.584680 18 H s 131 4.017971 5 C px
159 3.742798 6 C s 306 -3.609216 11 C py
275 -3.509912 10 C s 43 3.034439 2 N s
102 -2.992665 4 C px 489 2.958507 21 H s
Vector 77 Occ=0.000000D+00 E= 2.145810D-01
MO Center= -5.9D-01, -1.7D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 -5.473137 20 H s 275 5.431223 10 C s
372 -5.434014 14 N s 401 4.683460 15 O s
161 4.365755 6 C py 219 -4.225697 8 C py
307 -3.842618 11 C pz 305 -3.515370 11 C px
278 -3.474386 10 C pz 217 3.417699 8 C s
Vector 78 Occ=0.000000D+00 E= 2.189987D-01
MO Center= -3.0D-01, -5.0D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.527977 10 C s 401 -4.597557 15 O s
499 -3.770239 22 H s 132 3.196086 5 C py
374 3.015299 14 N py 102 2.932543 4 C px
334 -2.900261 12 C px 162 2.775804 6 C pz
430 2.747487 16 O s 305 2.645305 11 C px
Vector 79 Occ=0.000000D+00 E= 2.239984D-01
MO Center= -3.3D-01, -4.9D-01, 4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.320658 14 N s 307 8.166474 11 C pz
104 7.228445 4 C pz 43 -6.861358 2 N s
220 -5.848633 8 C pz 160 -5.817978 6 C px
275 -4.933917 10 C s 219 -4.321663 8 C py
336 -3.708734 12 C pz 401 -3.647194 15 O s
Vector 80 Occ=0.000000D+00 E= 2.285350D-01
MO Center= 4.9D-01, -3.2D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.394788 8 C py 275 10.860034 10 C s
217 -10.698438 8 C s 335 9.099444 12 C py
131 -8.904378 5 C px 162 -7.286470 6 C pz
352 -6.942857 13 H s 103 -6.738146 4 C py
133 -6.450802 5 C pz 305 6.091418 11 C px
Vector 81 Occ=0.000000D+00 E= 2.325237D-01
MO Center= 5.6D-02, -9.1D-01, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.516647 10 C s 132 -6.569731 5 C py
217 -6.333024 8 C s 220 -6.112205 8 C pz
104 4.718768 4 C pz 131 -4.723640 5 C px
219 4.613949 8 C py 14 4.575048 1 O s
43 -4.489348 2 N s 130 4.325939 5 C s
Vector 82 Occ=0.000000D+00 E= 2.374622D-01
MO Center= 2.5D-01, 7.0D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.100728 12 C py 352 -6.751932 13 H s
275 -5.085319 10 C s 499 3.853533 22 H s
305 -3.260780 11 C px 218 3.049105 8 C px
217 2.983089 8 C s 479 -2.935314 20 H s
276 -2.883284 10 C px 430 2.876663 16 O s
Vector 83 Occ=0.000000D+00 E= 2.392495D-01
MO Center= -1.7D-01, -2.9D-01, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.098969 2 N s 218 6.402365 8 C px
161 5.649470 6 C py 131 5.478555 5 C px
104 -4.840351 4 C pz 220 4.802573 8 C pz
102 -4.742612 4 C px 305 -4.676161 11 C px
72 -4.042272 3 O s 14 -3.971951 1 O s
Vector 84 Occ=0.000000D+00 E= 2.438833D-01
MO Center= -2.4D-01, -1.0D+00, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.430382 8 C s 275 -6.976795 10 C s
449 -6.279763 17 H s 459 5.460156 18 H s
103 5.286797 4 C py 219 -5.126626 8 C py
131 5.016834 5 C px 306 -4.766634 11 C py
133 4.534293 5 C pz 160 4.191986 6 C px
Vector 85 Occ=0.000000D+00 E= 2.501057D-01
MO Center= -8.2D-01, -5.7D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.417337 6 C pz 160 8.291375 6 C px
130 -7.736045 5 C s 219 -6.594673 8 C py
335 -6.175063 12 C py 103 6.102165 4 C py
217 5.944474 8 C s 218 -5.087400 8 C px
101 -4.937010 4 C s 131 4.877970 5 C px
Vector 86 Occ=0.000000D+00 E= 2.533666D-01
MO Center= 1.4D-01, -1.8D+00, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.859089 5 C pz 449 -9.791390 17 H s
459 8.003647 18 H s 43 6.909489 2 N s
275 6.324176 10 C s 104 -5.938116 4 C pz
161 5.580570 6 C py 131 5.411813 5 C px
220 3.294227 8 C pz 336 3.087164 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.595664D-01
MO Center= 1.5D-01, -1.9D-01, 9.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.809487 6 C pz 217 9.691481 8 C s
220 9.331838 8 C pz 131 9.014869 5 C px
130 -7.356566 5 C s 101 -6.378731 4 C s
104 -6.037093 4 C pz 159 5.904698 6 C s
132 5.768096 5 C py 459 -5.357037 18 H s
Vector 88 Occ=0.000000D+00 E= 2.676680D-01
MO Center= -2.8D-01, -4.3D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.660662 14 N s 102 7.336164 4 C px
307 6.667304 11 C pz 218 -6.445419 8 C px
459 6.439755 18 H s 305 6.208873 11 C px
430 -5.523257 16 O s 131 -5.196900 5 C px
489 -4.992221 21 H s 161 4.891725 6 C py
Vector 89 Occ=0.000000D+00 E= 2.696409D-01
MO Center= -1.8D-01, -2.1D-01, -9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.914872 5 C px 162 8.093062 6 C pz
305 -8.080707 11 C px 132 7.369553 5 C py
217 6.151396 8 C s 102 -6.010207 4 C px
130 -5.431520 5 C s 101 -5.346668 4 C s
160 5.291461 6 C px 489 -5.155725 21 H s
Vector 90 Occ=0.000000D+00 E= 2.753574D-01
MO Center= -2.3D-01, -5.1D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.350818 6 C pz 307 8.762729 11 C pz
336 -8.410536 12 C pz 131 5.566192 5 C px
459 -5.027331 18 H s 133 -4.595235 5 C pz
161 -4.400663 6 C py 132 3.904303 5 C py
220 -3.784397 8 C pz 104 3.655217 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.822363D-01
MO Center= 1.3D-02, -1.3D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -10.872948 4 C pz 43 10.092213 2 N s
220 9.146280 8 C pz 307 -8.758909 11 C pz
131 7.245606 5 C px 217 6.895524 8 C s
372 -5.884081 14 N s 161 5.672826 6 C py
101 -5.585219 4 C s 133 5.606517 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.867621D-01
MO Center= 4.6D-01, 4.2D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.801033 14 N s 132 -12.983825 5 C py
307 12.612729 11 C pz 220 -12.190089 8 C pz
217 -11.867481 8 C s 131 -11.486388 5 C px
162 -11.281589 6 C pz 160 -8.477633 6 C px
45 -7.912574 2 N py 159 -7.606235 6 C s
Vector 93 Occ=0.000000D+00 E= 2.887002D-01
MO Center= 3.7D-02, 5.9D-02, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.656977 8 C s 131 17.380578 5 C px
162 16.396768 6 C pz 132 15.413762 5 C py
130 -14.696844 5 C s 160 14.474669 6 C px
220 14.102963 8 C pz 104 -13.221956 4 C pz
101 -12.798754 4 C s 219 -12.745313 8 C py
Vector 94 Occ=0.000000D+00 E= 2.907393D-01
MO Center= -2.3D-02, 1.4D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.360222 2 N s 220 10.222243 8 C pz
104 -9.068549 4 C pz 306 -8.985956 11 C py
132 8.314344 5 C py 131 7.559467 5 C px
102 -7.435848 4 C px 160 6.981367 6 C px
217 6.936490 8 C s 307 -6.446471 11 C pz
Vector 95 Occ=0.000000D+00 E= 2.940759D-01
MO Center= -2.5D-01, -4.0D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.558351 11 C pz 161 -11.165149 6 C py
103 -10.722803 4 C py 219 10.280840 8 C py
372 10.076238 14 N s 220 -8.696691 8 C pz
217 -8.352364 8 C s 72 -6.705639 3 O s
45 6.510567 2 N py 162 -6.093302 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.012165D-01
MO Center= 1.0D-01, -7.6D-02, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.432732 2 N s 220 -10.808690 8 C pz
102 -9.389624 4 C px 219 -8.333065 8 C py
104 -7.043243 4 C pz 14 -6.788295 1 O s
275 -6.747651 10 C s 306 6.338627 11 C py
103 -5.625285 4 C py 217 -5.506886 8 C s
Vector 97 Occ=0.000000D+00 E= 3.066696D-01
MO Center= 1.4D-01, -2.3D-01, 8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.193343 5 C px 219 -12.460864 8 C py
162 12.081280 6 C pz 217 11.517912 8 C s
130 -8.567265 5 C s 43 8.084614 2 N s
104 -8.074349 4 C pz 132 7.968249 5 C py
101 -7.885488 4 C s 372 7.492637 14 N s
Vector 98 Occ=0.000000D+00 E= 3.136747D-01
MO Center= 1.2D-01, -5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.126765 14 N s 307 11.185462 11 C pz
306 -6.389090 11 C py 275 6.237573 10 C s
161 -5.091889 6 C py 219 4.836869 8 C py
336 -4.558462 12 C pz 130 -3.905105 5 C s
401 -3.835521 15 O s 131 3.289133 5 C px
Vector 99 Occ=0.000000D+00 E= 3.231757D-01
MO Center= 4.2D-01, 2.7D-01, 5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.626075 2 N s 162 6.481972 6 C pz
130 -5.135444 5 C s 132 4.968030 5 C py
104 -4.895732 4 C pz 160 4.663598 6 C px
217 4.169108 8 C s 218 -4.184712 8 C px
336 -3.970372 12 C pz 97 -3.868299 4 C s
Vector 100 Occ=0.000000D+00 E= 3.319001D-01
MO Center= -5.9D-01, -7.6D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.154844 10 C s 307 -10.769909 11 C pz
220 9.787995 8 C pz 372 -8.866219 14 N s
219 8.407717 8 C py 336 6.260001 12 C pz
430 5.083625 16 O s 459 -4.766903 18 H s
374 4.157084 14 N py 162 -3.961282 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.351587D-01
MO Center= 4.8D-01, 6.1D-01, 7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.065591 2 N s 372 -7.638093 14 N s
104 -6.427540 4 C pz 102 -6.179885 4 C px
103 -5.692117 4 C py 217 -5.342052 8 C s
307 -4.943797 11 C pz 336 4.358197 12 C pz
14 -3.930954 1 O s 160 -3.605279 6 C px
Vector 102 Occ=0.000000D+00 E= 3.391933D-01
MO Center= 5.3D-01, -5.8D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.249575 8 C s 219 -19.864344 8 C py
162 16.340326 6 C pz 131 15.314576 5 C px
103 14.449545 4 C py 160 13.260258 6 C px
130 -12.101096 5 C s 43 -11.761240 2 N s
101 -10.973197 4 C s 161 10.321499 6 C py
Vector 103 Occ=0.000000D+00 E= 3.453856D-01
MO Center= -7.9D-01, -9.1D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.319687 14 N s 307 4.688938 11 C pz
401 -4.667123 15 O s 43 4.134617 2 N s
132 -3.610952 5 C py 220 3.273178 8 C pz
304 -3.230986 11 C s 131 -3.037597 5 C px
97 -2.982619 4 C s 161 2.930896 6 C py
Vector 104 Occ=0.000000D+00 E= 3.513230D-01
MO Center= -4.2D-01, -3.4D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.818401 11 C pz 104 7.971305 4 C pz
275 -7.767258 10 C s 220 -7.468515 8 C pz
336 -7.445900 12 C pz 372 5.206547 14 N s
306 -5.109085 11 C py 133 -4.666643 5 C pz
305 4.490178 11 C px 162 3.723838 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.617539D-01
MO Center= -3.9D-01, -5.6D-02, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.737644 8 C pz 275 12.703470 10 C s
307 -8.102523 11 C pz 101 -7.793522 4 C s
130 -7.382240 5 C s 131 7.146063 5 C px
132 6.802193 5 C py 160 6.499289 6 C px
162 6.172470 6 C pz 104 -6.118622 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.667860D-01
MO Center= -2.2D-01, 1.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.381610 14 N s 104 -6.124347 4 C pz
131 5.946746 5 C px 130 -5.229588 5 C s
101 -4.408496 4 C s 133 4.362938 5 C pz
217 4.286985 8 C s 305 -4.295566 11 C px
220 4.195961 8 C pz 132 4.085965 5 C py
Vector 107 Occ=0.000000D+00 E= 3.710365D-01
MO Center= 3.2D-01, -2.1D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.858471 8 C pz 217 15.699754 8 C s
131 14.768075 5 C px 372 -12.890317 14 N s
162 11.201630 6 C pz 132 11.120811 5 C py
101 -10.786122 4 C s 130 -9.322521 5 C s
103 9.048304 4 C py 307 -8.881809 11 C pz
Vector 108 Occ=0.000000D+00 E= 3.760435D-01
MO Center= 4.2D-01, 1.1D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.558470 11 C pz 372 7.975341 14 N s
336 -5.918441 12 C pz 132 -5.570307 5 C py
133 4.607942 5 C pz 449 -4.404625 17 H s
104 4.290722 4 C pz 374 -3.708843 14 N py
430 -3.397112 16 O s 334 -3.215573 12 C px
Vector 109 Occ=0.000000D+00 E= 3.830679D-01
MO Center= 2.7D-01, -6.5D-01, 7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.203197 5 C px 220 14.537146 8 C pz
217 13.721158 8 C s 162 11.711393 6 C pz
132 11.198800 5 C py 160 9.453756 6 C px
133 9.337933 5 C pz 130 -8.967706 5 C s
101 -8.915776 4 C s 306 -8.726913 11 C py
Vector 110 Occ=0.000000D+00 E= 3.871191D-01
MO Center= -2.8D-02, -3.7D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.406976 10 C s 336 4.652386 12 C pz
218 4.463636 8 C px 374 3.786638 14 N py
334 3.696807 12 C px 271 3.646513 10 C s
130 3.577867 5 C s 219 3.539951 8 C py
401 -3.554340 15 O s 307 -3.529571 11 C pz
Vector 111 Occ=0.000000D+00 E= 3.931994D-01
MO Center= 8.0D-02, -4.4D-01, 8.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.950698 10 C s 217 -8.860821 8 C s
219 8.739711 8 C py 132 -6.606805 5 C py
131 -4.593422 5 C px 159 -4.588477 6 C s
162 -4.598198 6 C pz 336 4.331149 12 C pz
72 4.171465 3 O s 459 3.908263 18 H s
Vector 112 Occ=0.000000D+00 E= 3.967480D-01
MO Center= 1.4D-01, 3.3D-02, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.438433 10 C s 219 15.301553 8 C py
161 -6.862295 6 C py 335 6.359232 12 C py
305 5.570753 11 C px 217 -5.476895 8 C s
103 -5.113622 4 C py 220 4.313422 8 C pz
43 -4.177706 2 N s 155 4.155301 6 C s
Vector 113 Occ=0.000000D+00 E= 3.986150D-01
MO Center= -1.1D-02, 2.5D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.583859 8 C pz 130 -12.144206 5 C s
101 -10.263150 4 C s 104 -9.830475 4 C pz
162 9.221394 6 C pz 131 8.859388 5 C px
217 8.610390 8 C s 161 8.400822 6 C py
219 -8.219733 8 C py 307 -7.349181 11 C pz
Vector 114 Occ=0.000000D+00 E= 4.025583D-01
MO Center= -1.2D-01, 1.9D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.650917 8 C pz 275 12.652489 10 C s
335 -10.346471 12 C py 130 -9.702757 5 C s
162 9.250866 6 C pz 334 -8.620140 12 C px
218 -8.317893 8 C px 160 8.175003 6 C px
352 7.658071 13 H s 132 7.197144 5 C py
Vector 115 Occ=0.000000D+00 E= 4.134147D-01
MO Center= -8.4D-01, -9.5D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.296265 8 C s 220 10.544515 8 C pz
307 -10.424343 11 C pz 160 8.875519 6 C px
162 8.891140 6 C pz 103 7.385236 4 C py
104 -7.008788 4 C pz 130 -7.041361 5 C s
101 -6.698382 4 C s 159 6.612841 6 C s
Vector 116 Occ=0.000000D+00 E= 4.172044D-01
MO Center= 1.4D-01, 1.5D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.015344 11 C pz 161 -10.116157 6 C py
336 -7.777997 12 C pz 372 7.800361 14 N s
104 7.173654 4 C pz 220 -7.186951 8 C pz
459 -5.919899 18 H s 133 -4.477013 5 C pz
306 -4.247971 11 C py 155 3.894204 6 C s
Vector 117 Occ=0.000000D+00 E= 4.196154D-01
MO Center= -4.5D-01, -1.2D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.887428 6 C py 459 7.134045 18 H s
305 6.380283 11 C px 275 6.165342 10 C s
217 -5.501291 8 C s 307 -5.405143 11 C pz
162 -5.211336 6 C pz 104 5.175067 4 C pz
306 4.649349 11 C py 132 -4.619482 5 C py
Vector 118 Occ=0.000000D+00 E= 4.256672D-01
MO Center= -3.4D-01, -1.6D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.564352 4 C py 220 9.444025 8 C pz
307 -9.347317 11 C pz 372 -8.298949 14 N s
45 -7.963525 2 N py 217 6.629474 8 C s
161 6.291768 6 C py 72 5.667564 3 O s
133 5.186933 5 C pz 14 -5.079681 1 O s
Vector 119 Occ=0.000000D+00 E= 4.330362D-01
MO Center= -1.1D-01, -4.7D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 9.427930 14 N py 133 7.949435 5 C pz
220 -7.681578 8 C pz 132 -6.501911 5 C py
430 6.327165 16 O s 449 -6.201402 17 H s
219 -5.371934 8 C py 104 -5.251292 4 C pz
46 5.122070 2 N pz 126 5.018207 5 C s
Vector 120 Occ=0.000000D+00 E= 4.379630D-01
MO Center= 1.0D-01, 4.1D-01, -7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.802858 14 N s 373 5.388873 14 N px
131 4.403018 5 C px 336 4.416483 12 C pz
307 -4.027452 11 C pz 104 -3.788824 4 C pz
213 3.804844 8 C s 161 3.740939 6 C py
375 3.726891 14 N pz 459 3.731185 18 H s
Vector 121 Occ=0.000000D+00 E= 4.394302D-01
MO Center= -3.2D-02, -3.6D-01, 8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.494171 8 C pz 132 10.832870 5 C py
217 8.050074 8 C s 162 7.565695 6 C pz
160 7.243109 6 C px 130 -6.082539 5 C s
219 -5.423577 8 C py 218 -5.314001 8 C px
104 -5.239257 4 C pz 334 -5.115332 12 C px
Vector 122 Occ=0.000000D+00 E= 4.457296D-01
MO Center= -6.0D-01, 4.0D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.698280 8 C py 306 -9.532740 11 C py
335 8.846843 12 C py 104 8.091632 4 C pz
374 7.155453 14 N py 46 -5.912202 2 N pz
305 5.441759 11 C px 131 -4.537385 5 C px
336 -4.560039 12 C pz 430 4.390512 16 O s
Vector 123 Occ=0.000000D+00 E= 4.497424D-01
MO Center= -2.0D-01, 1.6D-01, -7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.562614 11 C pz 336 -5.892122 12 C pz
162 5.537429 6 C pz 218 -5.545678 8 C px
375 -5.057678 14 N pz 44 4.652593 2 N px
104 4.542256 4 C pz 305 4.295378 11 C px
306 -4.065519 11 C py 220 -3.934490 8 C pz
Vector 124 Occ=0.000000D+00 E= 4.534032D-01
MO Center= -1.0D+00, -3.9D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.873493 8 C pz 275 6.646111 10 C s
160 6.216731 6 C px 372 6.003422 14 N s
374 -5.811393 14 N py 430 -5.819085 16 O s
218 -5.776563 8 C px 133 5.624317 5 C pz
401 4.453237 15 O s 104 -4.130503 4 C pz
Vector 125 Occ=0.000000D+00 E= 4.576314D-01
MO Center= -9.0D-01, -3.1D-02, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.022431 8 C py 275 6.159101 10 C s
43 6.083705 2 N s 305 5.148610 11 C px
335 4.902195 12 C py 300 -4.713815 11 C s
372 -4.595930 14 N s 103 -4.555859 4 C py
162 -4.459369 6 C pz 218 -4.048214 8 C px
Vector 126 Occ=0.000000D+00 E= 4.652532D-01
MO Center= -2.0D-01, -3.8D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.741035 8 C s 220 17.771583 8 C pz
103 14.506874 4 C py 131 13.903227 5 C px
219 -12.038908 8 C py 130 -11.558196 5 C s
162 11.134650 6 C pz 101 -10.817855 4 C s
307 -10.773178 11 C pz 159 10.680358 6 C s
Vector 127 Occ=0.000000D+00 E= 4.714760D-01
MO Center= -8.5D-01, -4.4D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.964640 5 C px 162 10.514797 6 C pz
217 9.975262 8 C s 430 -6.633091 16 O s
219 -6.111121 8 C py 159 5.909298 6 C s
220 5.757063 8 C pz 132 5.238944 5 C py
305 -4.844344 11 C px 103 4.665181 4 C py
Vector 128 Occ=0.000000D+00 E= 4.725227D-01
MO Center= 2.4D-01, 8.1D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.448251 11 C pz 43 8.217901 2 N s
336 -7.848784 12 C pz 220 -6.978564 8 C pz
375 -5.784963 14 N pz 218 5.168637 8 C px
372 -5.165235 14 N s 271 4.933947 10 C s
401 4.062998 15 O s 132 -4.031211 5 C py
Vector 129 Occ=0.000000D+00 E= 4.768807D-01
MO Center= -3.2D-01, -6.5D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.106688 14 N s 162 8.075311 6 C pz
43 6.718770 2 N s 131 5.507541 5 C px
219 -5.326442 8 C py 14 -4.528259 1 O s
72 -4.287219 3 O s 102 -4.270712 4 C px
401 -4.223798 15 O s 104 -4.072896 4 C pz
Vector 130 Occ=0.000000D+00 E= 4.802624D-01
MO Center= -2.0D-01, -2.5D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.952324 8 C pz 131 14.474257 5 C px
217 12.810885 8 C s 307 -10.340592 11 C pz
372 -10.319330 14 N s 101 -10.012656 4 C s
104 -9.923126 4 C pz 132 9.297669 5 C py
159 8.248663 6 C s 130 -8.177329 5 C s
Vector 131 Occ=0.000000D+00 E= 4.830690D-01
MO Center= 3.6D-01, -3.2D-02, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.381478 14 N s 43 7.891056 2 N s
155 -5.981652 6 C s 430 -5.801709 16 O s
335 4.820669 12 C py 14 -4.722310 1 O s
352 -4.534833 13 H s 161 4.496245 6 C py
160 4.148785 6 C px 104 -4.022701 4 C pz
Vector 132 Occ=0.000000D+00 E= 4.926427D-01
MO Center= -2.0D-01, -4.4D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.104369 14 N s 133 10.056837 5 C pz
401 -7.570446 15 O s 160 7.433663 6 C px
459 7.075113 18 H s 131 6.995108 5 C px
449 -5.925139 17 H s 45 5.399731 2 N py
72 -5.330753 3 O s 334 -5.054021 12 C px
Vector 133 Occ=0.000000D+00 E= 4.962459D-01
MO Center= -4.5D-01, -3.8D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 17.662274 6 C px 217 17.545117 8 C s
132 15.797829 5 C py 162 15.761310 6 C pz
131 15.521554 5 C px 372 -15.490346 14 N s
220 12.897412 8 C pz 101 -11.679782 4 C s
130 -11.299761 5 C s 218 -11.276274 8 C px
Vector 134 Occ=0.000000D+00 E= 5.052869D-01
MO Center= -3.2D-01, 1.8D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.051802 4 C pz 131 -8.879397 5 C px
188 -6.761753 7 O s 103 -6.537378 4 C py
334 -6.256746 12 C px 217 -6.152851 8 C s
305 6.129843 11 C px 130 5.867550 5 C s
102 5.495206 4 C px 101 5.433141 4 C s
center of mass
--------------
x = -0.09312450 y = -0.06480435 z = 0.03581604
moments of inertia (a.u.)
------------------
4221.914098674333 -829.059235037722 -1147.970903891504
-829.059235037722 4217.225807360754 -238.327224438052
-1147.970903891504 -238.327224438052 2949.712499448984
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.028837 6.813005 6.813005 -13.597173
1 0 1 0 -0.947359 8.186842 8.186842 -17.321043
1 0 0 1 -0.697127 -1.642019 -1.642019 2.586911
2 2 0 0 -83.498938 -419.186623 -419.186623 754.874308
2 1 1 0 -7.730513 -220.928339 -220.928339 434.126164
2 1 0 1 -9.101715 -293.413392 -293.413392 577.725069
2 0 2 0 -73.646748 -442.209506 -442.209506 810.772265
2 0 1 1 3.163893 -68.820635 -68.820635 140.805163
2 0 0 2 -90.792596 -753.959075 -753.959075 1417.125554
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.302236 0.783237 5.812339 0.000381 0.001620 -0.000764
2 N 3.572765 1.879206 3.892472 -0.001084 -0.001737 -0.000087
3 O 4.454525 3.931029 3.218764 0.001021 0.000229 0.000859
4 C 1.591852 0.702832 2.351344 0.000946 0.001259 -0.000693
5 C 0.644544 -1.621189 3.091837 -0.001694 -0.002048 -0.000345
6 C -1.621793 -2.645995 1.834151 0.002997 -0.000669 0.002942
7 O -4.043109 -1.989694 3.207644 -0.000155 -0.001133 0.000338
8 C -1.678531 -1.805184 -0.845856 0.000042 -0.000872 -0.002788
9 O -3.093808 -3.194829 -2.541057 0.000935 0.001455 -0.000295
10 C -1.755060 -5.216979 -3.707598 0.000751 0.000330 0.000073
11 C -0.679549 0.523756 -1.478553 -0.001556 0.000206 -0.000979
12 C 0.857531 1.950851 0.143029 -0.000176 -0.000479 0.001306
13 H 1.564320 3.781540 -0.375538 0.000492 0.000275 -0.000421
14 N -1.122260 1.566904 -4.001273 0.000560 0.000541 0.000951
15 O -1.820954 3.778811 -4.153234 -0.000994 -0.000664 -0.000055
16 O -0.760253 0.204631 -5.848854 0.000214 -0.000627 -0.000176
17 H 1.430591 -2.553765 4.722900 0.000316 0.000576 0.000645
18 H -1.735655 -4.701656 1.931491 -0.001480 -0.000129 -0.000928
19 H -4.131115 -0.169279 3.227221 -0.000705 0.001570 -0.000079
20 H -3.120994 -6.229354 -4.868607 -0.000147 -0.000008 0.000411
21 H -0.988724 -6.513299 -2.290850 -0.000462 0.000014 0.000186
22 H -0.232205 -4.492040 -4.893041 -0.000204 0.000292 -0.000099
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.63 |
----------------------------------------
| WALL | 0.01 | 19.35 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -831.89905008 -2.6D-04 0.00204 0.00053 0.06278 0.22271 2068.4
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 1.23188 -0.00127
2 Stretch 2 3 1.23440 0.00034
3 Stretch 2 4 1.46678 0.00028
4 Stretch 4 5 1.38467 0.00167
5 Stretch 4 12 1.39741 -0.00003
6 Stretch 5 6 1.47490 -0.00052
7 Stretch 5 17 1.07775 0.00037
8 Stretch 6 7 1.51348 0.00095
9 Stretch 6 8 1.48666 0.00204
10 Stretch 6 18 1.09069 0.00017
11 Stretch 7 19 0.96450 0.00160
12 Stretch 8 9 1.38072 -0.00176
13 Stretch 8 11 1.38218 -0.00118
14 Stretch 9 10 1.42408 -0.00075
15 Stretch 10 20 1.08947 -0.00013
16 Stretch 10 21 1.09412 -0.00005
17 Stretch 10 22 1.09091 0.00001
18 Stretch 11 12 1.40294 0.00077
19 Stretch 11 14 1.46347 -0.00090
20 Stretch 12 13 1.07410 0.00053
21 Stretch 14 15 1.23013 -0.00033
22 Stretch 14 16 1.22974 0.00054
23 Bend 1 2 3 122.26600 -0.00108
24 Bend 1 2 4 118.86061 0.00054
25 Bend 2 4 5 118.57649 0.00015
26 Bend 2 4 12 117.58801 -0.00000
27 Bend 3 2 4 118.87327 0.00053
28 Bend 4 5 6 119.55450 -0.00026
29 Bend 4 5 17 119.57760 -0.00023
30 Bend 4 12 11 114.72818 0.00014
31 Bend 4 12 13 122.89314 -0.00001
32 Bend 5 4 12 123.76141 -0.00015
33 Bend 5 6 7 112.78787 0.00024
34 Bend 5 6 8 109.68444 -0.00019
35 Bend 5 6 18 112.97469 0.00050
36 Bend 6 5 17 120.45403 0.00049
37 Bend 6 7 19 105.97544 0.00048
38 Bend 6 8 9 118.12141 0.00069
39 Bend 6 8 11 119.35460 0.00018
40 Bend 7 6 8 111.86005 -0.00019
41 Bend 7 6 18 99.17297 -0.00021
42 Bend 8 6 18 110.02512 -0.00014
43 Bend 8 9 10 114.33036 -0.00048
44 Bend 8 11 12 123.61077 0.00026
45 Bend 8 11 14 119.73987 -0.00100
46 Bend 9 8 11 121.66625 -0.00091
47 Bend 9 10 20 106.49266 -0.00017
48 Bend 9 10 21 111.00648 -0.00021
49 Bend 9 10 22 110.64076 -0.00007
50 Bend 11 12 13 122.08096 -0.00014
51 Bend 11 14 15 117.81720 0.00028
52 Bend 11 14 16 118.63209 -0.00040
53 Bend 12 11 14 116.59696 0.00074
54 Bend 15 14 16 123.54805 0.00012
55 Bend 20 10 21 108.90617 -0.00005
56 Bend 20 10 22 109.80041 0.00018
57 Bend 21 10 22 109.91978 0.00032
58 Torsion 1 2 4 5 -1.07316 -0.00006
59 Torsion 1 2 4 12 -178.06199 -0.00004
60 Torsion 2 4 5 6 169.91718 0.00005
61 Torsion 2 4 5 17 -2.73447 -0.00001
62 Torsion 2 4 12 11 168.59899 -0.00018
63 Torsion 2 4 12 13 -5.24674 0.00000
64 Torsion 3 2 4 5 178.80309 -0.00008
65 Torsion 3 2 4 12 1.81425 -0.00007
66 Torsion 4 5 6 7 -93.39845 -0.00002
67 Torsion 4 5 6 8 31.99749 -0.00024
68 Torsion 4 5 6 18 155.13747 -0.00021
69 Torsion 4 12 11 8 7.95624 -0.00007
70 Torsion 4 12 11 14 -169.39807 0.00002
71 Torsion 5 4 12 11 -8.22010 -0.00018
72 Torsion 5 4 12 13 177.93418 0.00001
73 Torsion 5 6 7 19 60.27930 -0.00014
74 Torsion 5 6 8 9 158.25098 0.00008
75 Torsion 5 6 8 11 -32.17110 -0.00021
76 Torsion 6 5 4 12 -13.29318 0.00004
77 Torsion 6 8 9 10 -88.88688 -0.00001
78 Torsion 6 8 11 12 13.63027 0.00007
79 Torsion 6 8 11 14 -169.09436 0.00002
80 Torsion 7 6 5 17 79.18760 -0.00002
81 Torsion 7 6 8 9 -75.82213 0.00011
82 Torsion 7 6 8 11 93.75579 -0.00018
83 Torsion 8 6 5 17 -155.41646 -0.00024
84 Torsion 8 6 7 19 -63.92929 0.00008
85 Torsion 8 9 10 20 175.66637 -0.00018
86 Torsion 8 9 10 21 57.26333 0.00009
87 Torsion 8 9 10 22 -65.05610 -0.00012
88 Torsion 8 11 12 13 -178.14252 -0.00025
89 Torsion 8 11 14 15 132.39834 -0.00059
90 Torsion 8 11 14 16 -48.17349 0.00002
91 Torsion 9 8 6 18 33.38830 -0.00033
92 Torsion 9 8 11 12 -177.17378 -0.00005
93 Torsion 9 8 11 14 0.10158 -0.00010
94 Torsion 10 9 8 11 101.78891 0.00016
95 Torsion 11 8 6 18 -157.03378 -0.00062
96 Torsion 12 4 5 17 174.05517 -0.00001
97 Torsion 12 11 14 15 -50.13919 -0.00065
98 Torsion 12 11 14 16 129.28898 -0.00004
99 Torsion 13 12 11 14 4.50316 -0.00015
100 Torsion 17 5 6 18 -32.27647 -0.00021
101 Torsion 18 6 7 19 -179.93913 0.00042
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.44051E-07
Largest S eigenvalue : 6.59896E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.44D-07 1.52D-06 2.10D-06 5.77D-06 6.60D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1976.5
Time prior to 1st pass: 1976.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8982628683 -1.86D+03 2.37D-04 6.31D-03 1986.3
d= 0,ls=0.0,diis 2 -831.8991736361 -9.11D-04 4.10D-05 1.22D-04 1996.0
d= 0,ls=0.0,diis 3 -831.8991591294 1.45D-05 2.67D-05 3.28D-04 2005.8
d= 0,ls=0.0,diis 4 -831.8991852419 -2.61D-05 9.87D-06 5.34D-05 2015.5
d= 0,ls=0.0,diis 5 -831.8991894778 -4.24D-06 4.25D-06 1.03D-05 2025.3
d= 0,ls=0.0,diis 6 -831.8991904280 -9.50D-07 1.60D-06 4.63D-07 2035.1
Total DFT energy = -831.899190428017
One electron energy = -3195.713474798226
Coulomb energy = 1441.372049278574
Exchange-Corr. energy = -106.108459958704
Nuclear repulsion energy = 1028.550695050340
Numeric. integr. density = 112.000064825417
Total iterative time = 58.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004153D+01
MO Center= 3.3D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565193 5 C s 118 0.452646 5 C s
Vector 16 Occ=2.000000D+00 E=-1.112100D+00
MO Center= -6.4D-01, 9.5D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389539 14 N s 393 0.268114 15 O s
422 0.268474 16 O s 368 0.166306 14 N s
426 0.156368 16 O s 397 0.153654 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102047D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390644 2 N s 6 0.267907 1 O s
64 0.267149 3 O s 10 0.157374 1 O s
68 0.156031 3 O s 39 0.150517 2 N s
Vector 18 Occ=2.000000D+00 E=-9.405965D-01
MO Center= -1.0D+00, -3.6D-01, -1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.353685 9 O s 393 -0.261158 15 O s
422 0.243459 16 O s 242 0.226558 9 O s
397 -0.178319 15 O s 426 0.157642 16 O s
Vector 19 Occ=2.000000D+00 E=-9.338177D-01
MO Center= -1.0D+00, -3.7D-01, -1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.352593 9 O s 422 -0.267108 16 O s
393 0.247249 15 O s 242 0.227503 9 O s
426 -0.193241 16 O s 397 0.172040 15 O s
Vector 20 Occ=2.000000D+00 E=-9.266974D-01
MO Center= 2.2D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357153 1 O s 64 -0.357666 3 O s
10 0.264794 1 O s 68 -0.264982 3 O s
37 -0.160426 2 N py
Vector 21 Occ=2.000000D+00 E=-8.680476D-01
MO Center= -1.9D+00, -9.4D-01, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503086 7 O s 184 0.349209 7 O s
176 -0.170794 7 O s 151 0.168086 6 C s
Vector 22 Occ=2.000000D+00 E=-7.491668D-01
MO Center= 1.0D-01, 2.1D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.254991 11 C s 93 0.238772 4 C s
325 0.212370 12 C s
Vector 23 Occ=2.000000D+00 E=-6.944766D-01
MO Center= 3.5D-01, 4.0D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.250805 4 C s 296 -0.239486 11 C s
372 0.157089 14 N s
Vector 24 Occ=2.000000D+00 E=-6.430203D-01
MO Center= -4.2D-01, -6.5D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267434 6 C s 209 0.204719 8 C s
122 0.165008 5 C s
Vector 25 Occ=2.000000D+00 E=-6.004824D-01
MO Center= -4.4D-01, -1.6D+00, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354455 10 C s
Vector 26 Occ=2.000000D+00 E=-5.764308D-01
MO Center= 9.3D-02, 3.7D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287594 12 C s 364 -0.220651 14 N s
Vector 27 Occ=2.000000D+00 E=-5.363583D-01
MO Center= 4.0D-02, -7.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.214698 5 C s 209 -0.207417 8 C s
267 -0.195667 10 C s 35 -0.193593 2 N s
238 0.164055 9 O s
Vector 28 Occ=2.000000D+00 E=-5.014374D-01
MO Center= -4.5D-01, -4.1D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248650 6 C s 325 0.168966 12 C s
Vector 29 Occ=2.000000D+00 E=-4.601673D-01
MO Center= -4.8D-03, 5.1D-01, -9.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.217275 16 O s 422 -0.202304 16 O s
364 0.198780 14 N s 397 -0.175520 15 O s
393 -0.169473 15 O s
Vector 30 Occ=2.000000D+00 E=-4.453954D-01
MO Center= 9.8D-01, 7.5D-01, 7.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.197662 1 O s 68 0.183399 3 O s
6 0.181211 1 O s 35 -0.167254 2 N s
64 0.167261 3 O s
Vector 31 Occ=2.000000D+00 E=-4.196510D-01
MO Center= -5.1D-01, 3.8D-01, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.260231 14 N px 361 0.171725 14 N px
369 0.162799 14 N px 220 0.157985 8 C pz
Vector 32 Occ=2.000000D+00 E=-4.088830D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229543 2 N px 38 -0.184637 2 N pz
37 -0.151486 2 N py 32 0.150586 2 N px
Vector 33 Occ=2.000000D+00 E=-4.044462D-01
MO Center= -6.0D-01, 3.3D-01, -2.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.202599 15 O s 426 -0.200955 16 O s
395 0.173052 15 O py 393 0.164252 15 O s
422 -0.163317 16 O s 425 0.160259 16 O pz
Vector 34 Occ=2.000000D+00 E=-4.026991D-01
MO Center= -1.2D-01, -3.0D-02, -7.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.139040 15 O s 366 0.137249 14 N py
68 0.132410 3 O s
Vector 35 Occ=2.000000D+00 E=-3.932961D-01
MO Center= 1.6D+00, 9.8D-01, 1.6D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.235569 1 O s 68 -0.211698 3 O s
6 0.188767 1 O s 9 0.175033 1 O pz
37 0.169024 2 N py 64 -0.169100 3 O s
66 -0.162662 3 O py 38 -0.160678 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.828624D-01
MO Center= 2.4D-05, -2.8D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.184764 4 C s
Vector 37 Occ=2.000000D+00 E=-3.659908D-01
MO Center= -1.1D+00, -6.8D-01, 3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.207516 7 O py
Vector 38 Occ=2.000000D+00 E=-3.543602D-01
MO Center= -6.9D-01, -1.4D+00, -7.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.170389 10 C py
Vector 39 Occ=2.000000D+00 E=-3.495141D-01
MO Center= -8.7D-01, -1.5D+00, -9.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.184949 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.202406D-01
MO Center= -3.3D-01, -1.1D+00, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 0.135010 22 H s 269 0.126569 10 C py
328 -0.123500 12 C pz
Vector 41 Occ=2.000000D+00 E=-3.055344D-01
MO Center= -8.9D-01, -1.4D+00, 4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.187008 6 C py 181 0.168915 7 O px
Vector 42 Occ=2.000000D+00 E=-3.012452D-01
MO Center= -1.4D-01, -2.2D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.151951 12 C py
Vector 43 Occ=2.000000D+00 E=-2.636892D-01
MO Center= -2.0D-02, -5.6D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.170022 17 H s 125 0.167072 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.451789D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.230522 9 O px 243 0.200444 9 O px
235 0.158972 9 O px 477 0.156078 20 H s
268 -0.154302 10 C px
Vector 45 Occ=2.000000D+00 E=-2.350948D-01
MO Center= -1.0D+00, -9.1D-01, 8.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.185372 7 O py 184 -0.177835 7 O s
Vector 46 Occ=2.000000D+00 E=-2.196200D-01
MO Center= -4.3D-01, 1.2D-01, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.137489 12 C px 396 -0.129611 15 O pz
297 0.127791 11 C px
Vector 47 Occ=2.000000D+00 E=-2.040514D-01
MO Center= -6.1D-01, 7.6D-01, -2.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.251236 15 O px 398 0.225518 15 O px
423 -0.205599 16 O px 427 -0.186404 16 O px
390 0.173338 15 O px 424 -0.150971 16 O py
Vector 48 Occ=2.000000D+00 E=-1.992613D-01
MO Center= -3.4D-01, 6.9D-01, -1.7D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.224519 16 O px 372 0.210952 14 N s
427 -0.206588 16 O px 307 0.188674 11 C pz
425 -0.161561 16 O pz 394 0.155339 15 O px
419 -0.154721 16 O px 396 -0.153745 15 O pz
Vector 49 Occ=2.000000D+00 E=-1.948590D-01
MO Center= 2.3D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.239708 3 O px 69 0.218663 3 O px
7 -0.201119 1 O px 11 -0.183779 1 O px
9 0.176889 1 O pz 61 0.164954 3 O px
13 0.159080 1 O pz 8 0.157077 1 O py
67 -0.151151 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923678D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.196483 3 O pz 7 0.189499 1 O px
71 0.188498 3 O pz 11 0.171609 1 O px
43 0.166645 2 N s 65 0.155090 3 O px
Vector 51 Occ=2.000000D+00 E=-1.836591D-01
MO Center= -4.6D-01, 6.8D-01, -1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.263891 15 O pz 400 0.249050 15 O pz
424 0.247142 16 O py 428 0.219780 16 O py
392 0.182457 15 O pz 420 0.172664 16 O py
Vector 52 Occ=2.000000D+00 E=-1.721073D-01
MO Center= -1.1D+00, -8.9D-01, 8.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.223199 6 C pz 219 -0.217760 8 C py
183 0.198853 7 O pz 187 0.187167 7 O pz
132 0.184480 5 C py 131 0.177706 5 C px
217 0.175441 8 C s 241 0.161546 9 O pz
181 0.156182 7 O px 160 0.152478 6 C px
Vector 53 Occ=2.000000D+00 E=-1.718865D-01
MO Center= 1.7D+00, 8.3D-01, 1.8D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.250021 3 O pz 8 0.242679 1 O py
71 -0.229730 3 O pz 12 0.220151 1 O py
63 -0.174008 3 O pz 4 0.169578 1 O py
7 0.168930 1 O px 11 0.162946 1 O px
65 -0.157017 3 O px 69 -0.152371 3 O px
Vector 54 Occ=2.000000D+00 E=-1.463817D-01
MO Center= -1.3D+00, -1.1D+00, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.233301 7 O pz 187 0.227859 7 O pz
241 -0.196353 9 O pz 245 -0.195682 9 O pz
179 0.162699 7 O pz 219 -0.154747 8 C py
Vector 55 Occ=2.000000D+00 E=-1.298540D-01
MO Center= -2.0D-01, -7.3D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.174622 11 C px
Vector 56 Occ=2.000000D+00 E=-4.817493D-02
MO Center= -2.1D-01, -3.7D-01, 5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.180335 8 C px 330 -0.180362 12 C px
214 0.176017 8 C px 326 -0.176065 12 C px
219 -0.156790 8 C py
Vector 57 Occ=0.000000D+00 E= 3.340600D-02
MO Center= 1.6D+00, 7.9D-01, 1.8D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.258954 2 N px 161 -0.243270 6 C py
220 -0.224982 8 C pz 36 0.223072 2 N px
307 0.203600 11 C pz 42 -0.199236 2 N pz
41 -0.176675 2 N py 69 -0.173967 3 O px
38 -0.171436 2 N pz 11 -0.167327 1 O px
Vector 58 Occ=0.000000D+00 E= 3.626961D-02
MO Center= -5.9D-01, 7.5D-01, -2.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.391268 14 N px 365 0.331524 14 N px
220 -0.303669 8 C pz 427 -0.257492 16 O px
352 -0.255161 13 H s 398 -0.253758 15 O px
373 0.236872 14 N px 423 -0.225599 16 O px
394 -0.223340 15 O px 361 0.220975 14 N px
Vector 59 Occ=0.000000D+00 E= 8.251666D-02
MO Center= -7.7D-01, -4.2D+00, -2.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.193561 10 C s 479 -2.062596 20 H s
489 -1.724626 21 H s 220 1.484804 8 C pz
219 1.398518 8 C py 499 -1.227794 22 H s
161 -1.158950 6 C py 459 -0.987604 18 H s
271 0.878989 10 C s 246 -0.814708 9 O s
Vector 60 Occ=0.000000D+00 E= 1.038083D-01
MO Center= -3.2D-01, -2.2D+00, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.648081 17 H s 133 -2.676586 5 C pz
459 2.492514 18 H s 479 -2.454049 20 H s
161 2.075981 6 C py 131 -1.827199 5 C px
102 1.787498 4 C px 275 1.685872 10 C s
43 -1.485515 2 N s 159 -1.311068 6 C s
Vector 61 Occ=0.000000D+00 E= 1.104284D-01
MO Center= -1.4D+00, -3.8D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.019095 13 H s 161 -2.697190 6 C py
479 2.331514 20 H s 335 -2.249583 12 C py
489 -2.248569 21 H s 459 -2.113255 18 H s
469 1.763253 19 H s 133 1.263742 5 C pz
278 1.057203 10 C pz 160 1.022179 6 C px
Vector 62 Occ=0.000000D+00 E= 1.169367D-01
MO Center= -2.3D-01, -1.9D+00, -1.7D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.433072 10 C s 219 3.828879 8 C py
352 -3.588526 13 H s 459 3.552372 18 H s
335 3.489976 12 C py 217 -3.357099 8 C s
499 -3.364709 22 H s 479 3.222323 20 H s
162 -2.559361 6 C pz 103 -2.433706 4 C py
Vector 63 Occ=0.000000D+00 E= 1.276649D-01
MO Center= -5.9D-01, 3.0D-01, 1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.355692 13 H s 335 -3.150286 12 C py
275 3.087618 10 C s 220 2.662225 8 C pz
307 -2.630030 11 C pz 479 2.603623 20 H s
469 -2.033231 19 H s 489 -2.014225 21 H s
333 -1.930145 12 C s 459 1.752826 18 H s
Vector 64 Occ=0.000000D+00 E= 1.298265D-01
MO Center= 6.2D-01, -1.8D+00, 1.4D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.566043 17 H s 133 -5.575574 5 C pz
131 -4.575514 5 C px 459 -4.248373 18 H s
352 -3.977498 13 H s 161 -3.682497 6 C py
335 3.330809 12 C py 219 2.990817 8 C py
217 -2.429340 8 C s 104 2.255471 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.370865D-01
MO Center= -1.6D-02, -4.3D-01, -4.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 1.797730 21 H s 499 -1.672441 22 H s
459 -1.502733 18 H s 352 1.394529 13 H s
335 -1.200777 12 C py 479 -0.988190 20 H s
220 -0.930872 8 C pz 278 -0.848131 10 C pz
219 -0.837278 8 C py 131 -0.628608 5 C px
Vector 66 Occ=0.000000D+00 E= 1.397998D-01
MO Center= -1.3D-01, -1.6D+00, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.466437 18 H s 161 4.047636 6 C py
499 3.031190 22 H s 307 -2.991928 11 C pz
489 -2.760040 21 H s 104 -2.701335 4 C pz
275 2.189049 10 C s 372 -2.011387 14 N s
220 1.910667 8 C pz 160 1.824579 6 C px
Vector 67 Occ=0.000000D+00 E= 1.491155D-01
MO Center= 2.7D-02, -2.0D+00, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.292814 18 H s 219 -4.784962 8 C py
43 4.571083 2 N s 104 -3.980047 4 C pz
217 3.471848 8 C s 130 -3.448590 5 C s
489 -3.464519 21 H s 101 -3.279898 4 C s
131 3.226749 5 C px 277 -2.819408 10 C py
Vector 68 Occ=0.000000D+00 E= 1.630233D-01
MO Center= 2.0D-01, -1.4D-02, 2.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.183659 2 N s 459 -5.160534 18 H s
102 -4.173320 4 C px 104 -4.001819 4 C pz
161 -3.867376 6 C py 449 3.573804 17 H s
307 -3.446209 11 C pz 489 3.411384 21 H s
499 -2.266666 22 H s 372 -2.108674 14 N s
Vector 69 Occ=0.000000D+00 E= 1.792857D-01
MO Center= -6.2D-02, -1.7D+00, 2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.405544 18 H s 489 -3.363982 21 H s
161 3.214215 6 C py 479 3.074410 20 H s
449 -2.954849 17 H s 276 2.597834 10 C px
160 2.391085 6 C px 131 2.324949 5 C px
499 -2.136794 22 H s 335 -1.977040 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812318D-01
MO Center= -2.0D-01, -1.0D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.425831 14 N s 307 3.860526 11 C pz
161 -3.387531 6 C py 479 -2.258493 20 H s
160 2.232517 6 C px 278 -2.237422 10 C pz
449 -2.212171 17 H s 489 2.125415 21 H s
133 1.954064 5 C pz 188 1.958527 7 O s
Vector 71 Occ=0.000000D+00 E= 1.873676D-01
MO Center= 6.2D-02, 2.1D-01, -9.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.355335 11 C pz 161 -5.728678 6 C py
459 -5.721219 18 H s 372 5.144634 14 N s
217 -5.076031 8 C s 103 -4.292856 4 C py
219 4.098541 8 C py 352 3.781118 13 H s
304 -3.343330 11 C s 159 -2.985683 6 C s
Vector 72 Occ=0.000000D+00 E= 1.903342D-01
MO Center= -2.1D-01, -1.0D+00, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.702429 10 C s 161 -4.966506 6 C py
459 -4.403295 18 H s 220 4.223364 8 C pz
219 3.099788 8 C py 102 -2.648808 4 C px
306 -2.480648 11 C py 132 2.238286 5 C py
130 -2.141186 5 C s 278 1.999353 10 C pz
Vector 73 Occ=0.000000D+00 E= 1.973210D-01
MO Center= -6.4D-01, 5.8D-01, 6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.349580 2 N s 275 -4.874210 10 C s
220 -4.684712 8 C pz 307 4.572777 11 C pz
372 4.388449 14 N s 72 -2.939013 3 O s
102 -2.576433 4 C px 103 -2.408937 4 C py
217 -2.354037 8 C s 304 -2.287821 11 C s
Vector 74 Occ=0.000000D+00 E= 2.001707D-01
MO Center= -6.7D-01, -9.8D-01, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.914845 10 C s 220 8.466584 8 C pz
219 5.643841 8 C py 459 -5.496515 18 H s
161 -4.688740 6 C py 277 4.002547 10 C py
499 -3.742628 22 H s 131 2.877570 5 C px
372 2.117850 14 N s 449 -1.900813 17 H s
Vector 75 Occ=0.000000D+00 E= 2.010899D-01
MO Center= -5.8D-01, -2.4D+00, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.211574 10 C s 161 -5.583169 6 C py
489 -4.906738 21 H s 103 -4.502798 4 C py
130 4.498725 5 C s 43 4.430632 2 N s
219 4.385504 8 C py 217 -4.289621 8 C s
162 -4.227361 6 C pz 101 3.686202 4 C s
Vector 76 Occ=0.000000D+00 E= 2.115049D-01
MO Center= -5.2D-01, -1.1D+00, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.824633 6 C pz 217 6.779045 8 C s
459 -4.483783 18 H s 131 4.160514 5 C px
159 3.802585 6 C s 306 -3.594926 11 C py
275 -3.475462 10 C s 132 2.982820 5 C py
43 2.958695 2 N s 102 -2.921719 4 C px
Vector 77 Occ=0.000000D+00 E= 2.145505D-01
MO Center= -5.7D-01, -1.7D+00, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.970059 10 C s 372 -5.720325 14 N s
479 -5.381102 20 H s 401 4.593550 15 O s
161 4.440473 6 C py 307 -4.228768 11 C pz
219 -3.984558 8 C py 278 -3.378662 10 C pz
305 -3.383195 11 C px 217 3.340276 8 C s
Vector 78 Occ=0.000000D+00 E= 2.190414D-01
MO Center= -2.8D-01, -3.9D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.222909 10 C s 401 -4.692816 15 O s
499 -3.696395 22 H s 132 3.322308 5 C py
334 -3.037591 12 C px 374 3.044502 14 N py
102 2.928444 4 C px 162 2.915788 6 C pz
430 2.663501 16 O s 305 2.642606 11 C px
Vector 79 Occ=0.000000D+00 E= 2.238205D-01
MO Center= -3.7D-01, -5.0D-01, 4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.168286 14 N s 307 8.029544 11 C pz
104 7.146034 4 C pz 43 -6.961005 2 N s
160 -5.723327 6 C px 220 -5.685134 8 C pz
275 -4.750423 10 C s 219 -4.541395 8 C py
336 -3.732701 12 C pz 401 -3.503888 15 O s
Vector 80 Occ=0.000000D+00 E= 2.286460D-01
MO Center= 4.8D-01, -3.8D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.379286 8 C py 217 -10.729229 8 C s
275 10.689232 10 C s 335 8.991696 12 C py
131 -8.874456 5 C px 162 -7.296678 6 C pz
103 -6.810223 4 C py 352 -6.768707 13 H s
133 -6.385334 5 C pz 305 6.236636 11 C px
Vector 81 Occ=0.000000D+00 E= 2.327319D-01
MO Center= 7.9D-02, -8.7D-01, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.754803 10 C s 217 -6.949621 8 C s
132 -6.748201 5 C py 220 -6.286114 8 C pz
131 -5.185352 5 C px 104 5.061681 4 C pz
219 5.012977 8 C py 43 -4.758238 2 N s
14 4.718279 1 O s 130 4.639122 5 C s
Vector 82 Occ=0.000000D+00 E= 2.376508D-01
MO Center= 3.1D-01, 7.4D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.127958 12 C py 352 -6.651103 13 H s
275 -4.708151 10 C s 499 3.765947 22 H s
220 -3.449521 8 C pz 430 3.016436 16 O s
479 -2.808692 20 H s 43 -2.684941 2 N s
276 -2.681987 10 C px 102 2.574490 4 C px
Vector 83 Occ=0.000000D+00 E= 2.394636D-01
MO Center= -1.9D-01, -3.0D-01, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.984196 2 N s 218 6.556281 8 C px
161 5.755004 6 C py 131 5.268500 5 C px
104 -4.864282 4 C pz 305 -4.731971 11 C px
102 -4.620010 4 C px 220 4.275060 8 C pz
72 -4.064657 3 O s 14 -3.885397 1 O s
Vector 84 Occ=0.000000D+00 E= 2.439181D-01
MO Center= -2.5D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.141661 8 C s 275 -6.879950 10 C s
449 -6.295420 17 H s 459 5.630654 18 H s
103 5.157030 4 C py 219 -4.946603 8 C py
131 4.782822 5 C px 306 -4.628520 11 C py
133 4.460898 5 C pz 161 4.362481 6 C py
Vector 85 Occ=0.000000D+00 E= 2.504284D-01
MO Center= -8.2D-01, -6.0D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.472230 6 C pz 160 8.187121 6 C px
130 -7.711516 5 C s 219 -6.466443 8 C py
335 -6.206316 12 C py 103 6.102680 4 C py
217 5.992081 8 C s 218 -5.053986 8 C px
101 -4.942775 4 C s 131 4.945499 5 C px
Vector 86 Occ=0.000000D+00 E= 2.533825D-01
MO Center= 1.3D-01, -1.8D+00, 1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.859993 5 C pz 449 -9.833839 17 H s
459 8.062804 18 H s 43 6.891780 2 N s
275 6.261495 10 C s 104 -5.948351 4 C pz
161 5.668766 6 C py 131 5.452597 5 C px
220 3.275048 8 C pz 336 3.106384 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.594864D-01
MO Center= 1.4D-01, -1.9D-01, 9.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.838021 6 C pz 217 9.954850 8 C s
220 9.443751 8 C pz 131 9.226024 5 C px
130 -7.437484 5 C s 101 -6.412240 4 C s
104 -6.221023 4 C pz 159 6.030323 6 C s
132 5.668694 5 C py 459 -5.505056 18 H s
Vector 88 Occ=0.000000D+00 E= 2.677377D-01
MO Center= -3.1D-01, -4.9D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.596032 14 N s 102 6.798539 4 C px
218 -6.561748 8 C px 307 6.477323 11 C pz
459 6.499473 18 H s 430 -5.724098 16 O s
305 5.689292 11 C px 160 5.476654 6 C px
489 -5.208390 21 H s 161 4.884616 6 C py
Vector 89 Occ=0.000000D+00 E= 2.692066D-01
MO Center= -1.8D-01, -1.1D-01, -7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.179817 5 C px 305 -8.412594 11 C px
162 8.244210 6 C pz 132 7.250191 5 C py
217 6.318237 8 C s 102 -6.253333 4 C px
130 -5.582545 5 C s 101 -5.475550 4 C s
160 4.978692 6 C px 489 -4.741640 21 H s
Vector 90 Occ=0.000000D+00 E= 2.754362D-01
MO Center= -2.4D-01, -5.4D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.587445 6 C pz 307 8.703603 11 C pz
336 -8.499940 12 C pz 131 5.776110 5 C px
459 -4.888478 18 H s 133 -4.623924 5 C pz
161 -4.297913 6 C py 132 4.066070 5 C py
220 -3.818780 8 C pz 217 3.697114 8 C s
Vector 91 Occ=0.000000D+00 E= 2.822680D-01
MO Center= 1.1D-02, -1.3D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -10.916173 4 C pz 43 9.955040 2 N s
220 8.986086 8 C pz 307 -8.818790 11 C pz
131 7.340845 5 C px 217 7.097069 8 C s
372 -5.999274 14 N s 161 5.811972 6 C py
101 -5.585881 4 C s 133 5.563974 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.868444D-01
MO Center= 4.8D-01, 3.7D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.772800 14 N s 132 -13.700528 5 C py
220 -13.276381 8 C pz 307 13.162702 11 C pz
217 -12.644898 8 C s 131 -12.183494 5 C px
162 -11.787059 6 C pz 160 -9.107427 6 C px
101 8.013763 4 C s 45 -7.962964 2 N py
Vector 93 Occ=0.000000D+00 E= 2.890091D-01
MO Center= 1.7D-02, 8.0D-02, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.081184 8 C s 131 17.753851 5 C px
162 16.695166 6 C pz 132 15.758098 5 C py
130 -14.946556 5 C s 160 14.676706 6 C px
220 14.240320 8 C pz 104 -13.691765 4 C pz
101 -12.971520 4 C s 219 -12.894560 8 C py
Vector 94 Occ=0.000000D+00 E= 2.908750D-01
MO Center= -1.7D-02, 1.6D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.480765 2 N s 306 -8.701425 11 C py
104 -8.627264 4 C pz 220 8.523277 8 C pz
102 -7.508084 4 C px 132 6.532624 5 C py
131 5.919967 5 C px 160 5.645214 6 C px
217 5.288057 8 C s 307 -5.208558 11 C pz
Vector 95 Occ=0.000000D+00 E= 2.941904D-01
MO Center= -2.4D-01, -3.7D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.455270 11 C pz 161 -11.090173 6 C py
103 -10.907693 4 C py 219 10.123998 8 C py
372 9.965398 14 N s 220 -8.874532 8 C pz
217 -8.595976 8 C s 72 -6.770527 3 O s
45 6.443319 2 N py 162 -6.214626 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.013598D-01
MO Center= 8.1D-02, -6.5D-02, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.216419 2 N s 220 -11.010377 8 C pz
102 -9.355835 4 C px 219 -8.674854 8 C py
104 -6.883759 4 C pz 275 -6.897761 10 C s
14 -6.777628 1 O s 306 6.678424 11 C py
217 -5.586014 8 C s 103 -5.401331 4 C py
Vector 97 Occ=0.000000D+00 E= 3.071256D-01
MO Center= 1.2D-01, -2.3D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.756015 5 C px 162 12.632531 6 C pz
219 -12.278111 8 C py 217 12.068348 8 C s
130 -9.120041 5 C s 101 -8.238687 4 C s
132 8.256174 5 C py 104 -7.934663 4 C pz
372 7.893114 14 N s 43 7.838930 2 N s
Vector 98 Occ=0.000000D+00 E= 3.136034D-01
MO Center= 1.7D-01, -5.3D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.014860 14 N s 307 11.112666 11 C pz
306 -6.513305 11 C py 275 6.168254 10 C s
219 5.493554 8 C py 161 -5.367122 6 C py
336 -4.356364 12 C pz 401 -3.881836 15 O s
130 -3.640066 5 C s 159 -3.261225 6 C s
Vector 99 Occ=0.000000D+00 E= 3.232511D-01
MO Center= 4.2D-01, 2.4D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.593847 2 N s 162 6.287202 6 C pz
130 -4.923154 5 C s 104 -4.886149 4 C pz
132 4.789391 5 C py 160 4.503780 6 C px
218 -4.110029 8 C px 217 4.019499 8 C s
97 -3.848287 4 C s 459 -3.844177 18 H s
Vector 100 Occ=0.000000D+00 E= 3.319046D-01
MO Center= -6.0D-01, -7.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.242527 10 C s 307 -10.489618 11 C pz
220 9.412212 8 C pz 219 8.484501 8 C py
372 -8.377179 14 N s 336 6.401372 12 C pz
430 4.975519 16 O s 459 -4.740282 18 H s
162 -4.211437 6 C pz 374 4.167412 14 N py
Vector 101 Occ=0.000000D+00 E= 3.353309D-01
MO Center= 5.0D-01, 5.9D-01, 7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.441951 2 N s 372 -7.867665 14 N s
102 -6.529847 4 C px 217 -6.489474 8 C s
103 -6.396888 4 C py 104 -5.992969 4 C pz
307 -5.007215 11 C pz 336 4.670953 12 C pz
160 -4.236512 6 C px 14 -3.889168 1 O s
Vector 102 Occ=0.000000D+00 E= 3.389712D-01
MO Center= 5.1D-01, -5.8D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.227091 8 C s 219 -19.803360 8 C py
162 16.394192 6 C pz 131 15.413259 5 C px
103 14.127124 4 C py 160 13.183983 6 C px
130 -12.316980 5 C s 101 -11.084514 4 C s
43 -10.923737 2 N s 161 10.405905 6 C py
Vector 103 Occ=0.000000D+00 E= 3.453438D-01
MO Center= -7.8D-01, -8.6D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.619825 14 N s 307 4.921799 11 C pz
401 -4.715314 15 O s 43 4.588297 2 N s
132 -3.726511 5 C py 304 -3.354634 11 C s
131 -3.052608 5 C px 97 -3.028138 4 C s
161 2.920309 6 C py 220 2.929223 8 C pz
Vector 104 Occ=0.000000D+00 E= 3.514243D-01
MO Center= -4.4D-01, -3.7D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.857741 11 C pz 275 -8.243488 10 C s
104 7.966134 4 C pz 220 -7.829063 8 C pz
336 -7.283392 12 C pz 372 5.164922 14 N s
306 -5.061829 11 C py 133 -4.615479 5 C pz
305 4.325649 11 C px 162 3.699360 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.618472D-01
MO Center= -3.7D-01, -5.4D-02, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.243769 8 C pz 275 12.731012 10 C s
307 -8.337776 11 C pz 101 -8.157428 4 C s
130 -7.902099 5 C s 131 7.784318 5 C px
132 7.296273 5 C py 160 6.884400 6 C px
162 6.753841 6 C pz 104 -6.510902 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.669255D-01
MO Center= -2.4D-01, 1.3D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.625581 14 N s 131 6.257261 5 C px
104 -6.213561 4 C pz 130 -5.328698 5 C s
217 4.799191 8 C s 305 -4.559850 11 C px
101 -4.501274 4 C s 133 4.421226 5 C pz
132 4.172198 5 C py 220 4.155931 8 C pz
Vector 107 Occ=0.000000D+00 E= 3.712126D-01
MO Center= 3.1D-01, -1.6D-01, -9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.476423 8 C s 220 15.401843 8 C pz
131 14.452547 5 C px 372 -13.595839 14 N s
132 11.128756 5 C py 162 11.171921 6 C pz
101 -10.396682 4 C s 307 -9.104090 11 C pz
130 -9.046646 5 C s 103 8.681009 4 C py
Vector 108 Occ=0.000000D+00 E= 3.759481D-01
MO Center= 4.2D-01, 1.1D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.684557 11 C pz 372 6.822257 14 N s
336 -6.407802 12 C pz 132 -4.965077 5 C py
133 4.561141 5 C pz 449 -4.239585 17 H s
104 4.179358 4 C pz 374 -3.921976 14 N py
334 -3.464469 12 C px 430 -3.323338 16 O s
Vector 109 Occ=0.000000D+00 E= 3.829150D-01
MO Center= 2.5D-01, -6.8D-01, 7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.519350 5 C px 220 14.816013 8 C pz
217 14.261180 8 C s 162 12.115429 6 C pz
132 11.331927 5 C py 160 9.718166 6 C px
130 -9.393274 5 C s 133 9.405872 5 C pz
101 -9.143549 4 C s 306 -8.915293 11 C py
Vector 110 Occ=0.000000D+00 E= 3.871343D-01
MO Center= -3.8D-02, -1.9D-02, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.943367 10 C s 336 5.195686 12 C pz
218 4.586848 8 C px 307 -4.312945 11 C pz
334 3.859637 12 C px 374 3.853833 14 N py
271 3.784162 10 C s 130 3.670116 5 C s
219 3.596724 8 C py 401 -3.576147 15 O s
Vector 111 Occ=0.000000D+00 E= 3.935065D-01
MO Center= -2.1D-03, -5.9D-01, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.086977 10 C s 219 10.339702 8 C py
217 -9.588230 8 C s 132 -6.435030 5 C py
131 -4.841232 5 C px 159 -4.804949 6 C s
162 -4.808297 6 C pz 336 4.293997 12 C pz
305 4.201746 11 C px 72 4.018003 3 O s
Vector 112 Occ=0.000000D+00 E= 3.966862D-01
MO Center= 1.8D-01, 1.7D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.751473 8 C py 275 13.690917 10 C s
161 -7.558755 6 C py 335 6.304224 12 C py
103 -5.522981 4 C py 217 -5.359773 8 C s
305 4.955549 11 C px 155 4.639688 6 C s
43 -4.353915 2 N s 352 -3.474390 13 H s
Vector 113 Occ=0.000000D+00 E= 3.978823D-01
MO Center= 3.0D-02, 3.1D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.891030 8 C pz 130 -12.155844 5 C s
101 -10.024951 4 C s 104 -9.439451 4 C pz
162 9.322622 6 C pz 131 8.738726 5 C px
217 8.032898 8 C s 161 7.465439 6 C py
307 -7.047708 11 C pz 103 6.674073 4 C py
Vector 114 Occ=0.000000D+00 E= 4.024414D-01
MO Center= -1.2D-01, 1.5D-03, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.052497 8 C pz 275 12.710511 10 C s
335 -10.205194 12 C py 130 -9.396248 5 C s
162 9.122613 6 C pz 218 -8.535574 8 C px
334 -8.388499 12 C px 160 7.997961 6 C px
352 7.556855 13 H s 161 -7.464092 6 C py
Vector 115 Occ=0.000000D+00 E= 4.140646D-01
MO Center= -8.4D-01, -9.5D-01, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.478808 8 C s 220 11.293201 8 C pz
307 -11.270328 11 C pz 160 9.010772 6 C px
162 8.990018 6 C pz 103 7.789370 4 C py
130 -7.333751 5 C s 104 -7.158039 4 C pz
101 -6.924384 4 C s 159 6.646084 6 C s
Vector 116 Occ=0.000000D+00 E= 4.177107D-01
MO Center= 2.0D-01, 2.3D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.016460 11 C pz 161 -9.188522 6 C py
336 -7.796202 12 C pz 104 7.660650 4 C pz
372 7.166892 14 N s 220 -6.832098 8 C pz
459 -5.269293 18 H s 133 -4.853239 5 C pz
335 4.699810 12 C py 219 4.271575 8 C py
Vector 117 Occ=0.000000D+00 E= 4.197723D-01
MO Center= -5.1D-01, -2.2D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.397990 6 C py 459 7.492430 18 H s
305 6.558511 11 C px 275 6.418497 10 C s
307 -6.225922 11 C pz 217 -5.818951 8 C s
162 -5.097772 6 C pz 306 4.902332 11 C py
104 4.723679 4 C pz 46 -4.477739 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.254935D-01
MO Center= -3.4D-01, -1.9D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.495447 4 C py 220 9.101358 8 C pz
307 -9.122199 11 C pz 372 -8.190200 14 N s
45 -7.812862 2 N py 161 6.924239 6 C py
217 6.405828 8 C s 72 5.439279 3 O s
133 5.175972 5 C pz 335 -4.952509 12 C py
Vector 119 Occ=0.000000D+00 E= 4.334031D-01
MO Center= -1.3D-01, -4.5D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 9.462721 14 N py 133 7.887944 5 C pz
220 -7.573286 8 C pz 132 -6.448055 5 C py
430 6.230803 16 O s 449 -6.258177 17 H s
104 -5.292818 4 C pz 219 -5.237459 8 C py
126 5.027963 5 C s 46 4.911596 2 N pz
Vector 120 Occ=0.000000D+00 E= 4.381633D-01
MO Center= 1.5D-01, 4.5D-01, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.881311 14 N s 373 5.544982 14 N px
131 4.510970 5 C px 307 -3.827562 11 C pz
336 3.767357 12 C pz 459 3.610244 18 H s
213 3.565619 8 C s 305 -3.530676 11 C px
375 3.546401 14 N pz 161 3.439084 6 C py
Vector 121 Occ=0.000000D+00 E= 4.395929D-01
MO Center= -6.6D-02, -3.6D-01, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.505212 8 C pz 132 11.141172 5 C py
217 8.755183 8 C s 162 8.010405 6 C pz
160 7.344894 6 C px 130 -6.370216 5 C s
219 -5.461016 8 C py 104 -5.383128 4 C pz
218 -5.107820 8 C px 101 -5.056760 4 C s
Vector 122 Occ=0.000000D+00 E= 4.457495D-01
MO Center= -5.6D-01, 4.0D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.067742 8 C py 306 -9.264959 11 C py
335 9.162175 12 C py 104 8.099157 4 C pz
374 6.537325 14 N py 46 -5.802347 2 N pz
131 -5.205395 5 C px 305 5.175400 11 C px
132 -4.316611 5 C py 352 -4.247926 13 H s
Vector 123 Occ=0.000000D+00 E= 4.503248D-01
MO Center= -1.3D-01, 1.6D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.411076 11 C pz 336 -6.128659 12 C pz
218 -5.457855 8 C px 162 5.406411 6 C pz
104 5.059160 4 C pz 375 -4.750091 14 N pz
44 4.630992 2 N px 305 4.484622 11 C px
306 -4.429414 11 C py 374 4.316330 14 N py
Vector 124 Occ=0.000000D+00 E= 4.532659D-01
MO Center= -1.0D+00, -3.9D-01, 9.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.126035 8 C pz 275 6.877057 10 C s
372 6.641641 14 N s 160 6.547474 6 C px
430 -6.035511 16 O s 218 -5.892126 8 C px
374 -5.750661 14 N py 133 5.673120 5 C pz
104 -4.559156 4 C pz 401 4.192531 15 O s
Vector 125 Occ=0.000000D+00 E= 4.579107D-01
MO Center= -1.1D+00, -1.1D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.072551 8 C py 275 5.902568 10 C s
43 5.748324 2 N s 220 5.619118 8 C pz
305 5.102082 11 C px 300 -4.632491 11 C s
335 4.629324 12 C py 218 -4.592240 8 C px
372 -4.243455 14 N s 307 -3.885581 11 C pz
Vector 126 Occ=0.000000D+00 E= 4.652057D-01
MO Center= -5.4D-02, -3.3D-01, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.414552 8 C s 220 16.693604 8 C pz
103 14.543720 4 C py 131 13.531163 5 C px
219 -12.452933 8 C py 130 -11.481988 5 C s
162 10.779072 6 C pz 101 -10.578807 4 C s
159 10.182290 6 C s 307 -9.766018 11 C pz
Vector 127 Occ=0.000000D+00 E= 4.704441D-01
MO Center= -8.8D-01, -3.1D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.910728 6 C pz 131 9.832482 5 C px
217 9.424509 8 C s 220 7.855039 8 C pz
372 6.441169 14 N s 132 6.069628 5 C py
159 5.885369 6 C s 430 -5.759888 16 O s
43 -5.679851 2 N s 219 -5.093047 8 C py
Vector 128 Occ=0.000000D+00 E= 4.723565D-01
MO Center= 1.9D-01, 2.4D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.728194 11 C pz 336 -9.112399 12 C pz
375 -7.425931 14 N pz 43 6.925095 2 N s
220 -5.298043 8 C pz 218 5.007824 8 C px
46 -4.758807 2 N pz 401 4.651480 15 O s
271 4.399124 10 C s 219 -4.109203 8 C py
Vector 129 Occ=0.000000D+00 E= 4.771760D-01
MO Center= -3.1D-01, -7.8D-02, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.039935 6 C pz 372 8.995704 14 N s
131 6.938844 5 C px 43 6.417949 2 N s
219 -5.876206 8 C py 217 5.133128 8 C s
104 -4.576639 4 C pz 14 -4.449334 1 O s
102 -4.409369 4 C px 188 -4.387313 7 O s
Vector 130 Occ=0.000000D+00 E= 4.801081D-01
MO Center= -1.4D-01, -2.1D-01, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.970731 8 C pz 131 14.610970 5 C px
217 13.192320 8 C s 101 -10.148850 4 C s
104 -10.126178 4 C pz 307 -9.824749 11 C pz
132 9.270869 5 C py 372 -9.037039 14 N s
130 -8.633100 5 C s 159 8.234688 6 C s
Vector 131 Occ=0.000000D+00 E= 4.834396D-01
MO Center= 2.8D-01, -4.2D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.351709 14 N s 43 8.082627 2 N s
430 -6.281608 16 O s 155 -5.726848 6 C s
14 -5.024892 1 O s 335 4.856463 12 C py
161 4.638206 6 C py 352 -4.379144 13 H s
46 4.161469 2 N pz 401 -3.907970 15 O s
Vector 132 Occ=0.000000D+00 E= 4.927074D-01
MO Center= -1.6D-01, -4.6D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.962661 14 N s 133 10.475893 5 C pz
160 8.257760 6 C px 131 8.195343 5 C px
459 7.183564 18 H s 401 -7.064474 15 O s
449 -6.131772 17 H s 45 5.714525 2 N py
72 -5.355642 3 O s 334 -5.242924 12 C px
Vector 133 Occ=0.000000D+00 E= 4.967081D-01
MO Center= -4.9D-01, -6.6D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.816824 8 C s 160 17.481935 6 C px
162 15.951659 6 C pz 132 15.606865 5 C py
372 -15.510032 14 N s 131 15.212406 5 C px
220 12.908950 8 C pz 101 -11.624770 4 C s
130 -11.448872 5 C s 218 -11.348820 8 C px
Vector 134 Occ=0.000000D+00 E= 5.054667D-01
MO Center= -2.7D-01, 1.8D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -8.042744 5 C px 104 7.667491 4 C pz
188 -6.667775 7 O s 103 -6.620059 4 C py
334 -6.134599 12 C px 305 6.103728 11 C px
217 -5.779767 8 C s 45 5.691051 2 N py
72 -5.629516 3 O s 130 5.376315 5 C s
center of mass
--------------
x = -0.09609324 y = -0.06470669 z = 0.03530144
moments of inertia (a.u.)
------------------
4220.537084493954 -826.637779314333 -1146.329437348331
-826.637779314333 4213.059787008428 -233.336905815677
-1146.329437348331 -233.336905815677 2951.966677684576
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.049652 6.971373 6.971373 -13.893095
1 0 1 0 -0.946082 8.182350 8.182350 -17.310781
1 0 0 1 -0.682829 -1.609866 -1.609866 2.536903
2 2 0 0 -83.556271 -419.067446 -419.067446 754.578622
2 1 1 0 -7.760335 -220.248353 -220.248353 432.736371
2 1 0 1 -9.104438 -292.923032 -292.923032 576.741626
2 0 2 0 -73.615984 -442.884751 -442.884751 812.153518
2 0 1 1 3.228639 -67.572157 -67.572157 138.372953
2 0 0 2 -90.760659 -752.977249 -752.977249 1415.193839
Line search:
step= 1.00 grad=-2.1D-04 hess= 6.9D-05 energy= -831.899190 mode=downhill
new step= 1.52 predicted energy= -831.899209
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.27168314 0.39765414 3.07176187
2 N 7.0000 1.89188023 0.98601217 2.05634753
3 O 8.0000 2.35961483 2.06856024 1.69689255
4 C 6.0000 0.84213560 0.37016349 1.24041798
5 C 6.0000 0.33090315 -0.85082196 1.63869483
6 C 6.0000 -0.86671498 -1.39287472 0.97061192
7 O 8.0000 -2.14604635 -1.03795932 1.69619222
8 C 6.0000 -0.89532122 -0.95619057 -0.44560655
9 O 8.0000 -1.63759011 -1.70980424 -1.33651443
10 C 6.0000 -0.91584685 -2.76916201 -1.95964241
11 C 6.0000 -0.36041006 0.27520143 -0.78673143
12 C 6.0000 0.45697941 1.02770413 0.06810695
13 H 1.0000 0.81778147 2.00183869 -0.19991066
14 N 7.0000 -0.60024420 0.83891573 -2.11629501
15 O 8.0000 -0.93412960 2.02013597 -2.18338150
16 O 8.0000 -0.44394933 0.12297567 -3.10337632
17 H 1.0000 0.74134693 -1.35399619 2.49828811
18 H 1.0000 -0.92182145 -2.48041841 1.02760638
19 H 1.0000 -2.17156833 -0.07661618 1.71301864
20 H 1.0000 -1.63405134 -3.31802701 -2.56779528
21 H 1.0000 -0.48891134 -3.44781530 -1.21495644
22 H 1.0000 -0.12262842 -2.37349713 -2.59520842
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.5410068780
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-14.0432896240 -17.3050101561 2.5116591766
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.41386E-07
Largest S eigenvalue : 6.56674E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.41D-07 1.51D-06 2.09D-06 5.74D-06 6.57D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2035.6
Time prior to 1st pass: 2035.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8989616856 -1.86D+03 1.22D-04 1.67D-03 2045.4
d= 0,ls=0.0,diis 2 -831.8992032405 -2.42D-04 1.94D-05 2.95D-05 2055.1
d= 0,ls=0.0,diis 3 -831.8992020512 1.19D-06 1.19D-05 5.73D-05 2064.9
d= 0,ls=0.0,diis 4 -831.8992058263 -3.78D-06 5.43D-06 1.66D-05 2074.7
d= 0,ls=0.0,diis 5 -831.8992071668 -1.34D-06 2.09D-06 2.79D-06 2084.4
d= 0,ls=0.0,diis 6 -831.8992074256 -2.59D-07 6.58D-07 9.34D-08 2094.2
Total DFT energy = -831.899207425577
One electron energy = -3195.695154121842
Coulomb energy = 1441.364763891123
Exchange-Corr. energy = -106.109824072852
Nuclear repulsion energy = 1028.541006877994
Numeric. integr. density = 112.000062870445
Total iterative time = 58.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004153D+01
MO Center= 3.3D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565191 5 C s 118 0.452643 5 C s
Vector 16 Occ=2.000000D+00 E=-1.112136D+00
MO Center= -6.4D-01, 9.5D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389518 14 N s 393 0.268278 15 O s
422 0.268291 16 O s 368 0.166152 14 N s
426 0.156310 16 O s 397 0.153633 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102089D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390708 2 N s 6 0.266915 1 O s
64 0.268031 3 O s 10 0.156808 1 O s
68 0.156692 3 O s 39 0.150659 2 N s
Vector 18 Occ=2.000000D+00 E=-9.402471D-01
MO Center= -1.0D+00, -2.9D-01, -1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.343671 9 O s 393 -0.267705 15 O s
422 0.251145 16 O s 242 0.219964 9 O s
397 -0.183008 15 O s 426 0.163397 16 O s
Vector 19 Occ=2.000000D+00 E=-9.335440D-01
MO Center= -1.0D+00, -4.4D-01, -1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.362372 9 O s 422 -0.260107 16 O s
393 0.239718 15 O s 242 0.233879 9 O s
426 -0.188576 16 O s 397 0.166891 15 O s
Vector 20 Occ=2.000000D+00 E=-9.271182D-01
MO Center= 2.2D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357809 1 O s 64 -0.356861 3 O s
10 0.265282 1 O s 68 -0.264589 3 O s
37 -0.160501 2 N py
Vector 21 Occ=2.000000D+00 E=-8.683488D-01
MO Center= -1.9D+00, -9.4D-01, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.502875 7 O s 184 0.348908 7 O s
176 -0.170734 7 O s 151 0.167964 6 C s
Vector 22 Occ=2.000000D+00 E=-7.491610D-01
MO Center= 1.1D-01, 2.1D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.254499 11 C s 93 0.239134 4 C s
325 0.212328 12 C s
Vector 23 Occ=2.000000D+00 E=-6.944192D-01
MO Center= 3.5D-01, 4.0D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.250383 4 C s 296 -0.240077 11 C s
372 0.156966 14 N s
Vector 24 Occ=2.000000D+00 E=-6.431612D-01
MO Center= -4.2D-01, -6.5D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267657 6 C s 209 0.204637 8 C s
122 0.164444 5 C s
Vector 25 Occ=2.000000D+00 E=-6.003640D-01
MO Center= -4.4D-01, -1.6D+00, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354540 10 C s
Vector 26 Occ=2.000000D+00 E=-5.764028D-01
MO Center= 9.2D-02, 3.7D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.287539 12 C s 364 -0.220782 14 N s
Vector 27 Occ=2.000000D+00 E=-5.364293D-01
MO Center= 4.1D-02, -7.2D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.214775 5 C s 209 -0.207333 8 C s
267 -0.195879 10 C s 35 -0.193640 2 N s
238 0.163998 9 O s
Vector 28 Occ=2.000000D+00 E=-5.012980D-01
MO Center= -4.5D-01, -4.1D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248568 6 C s 325 0.169314 12 C s
Vector 29 Occ=2.000000D+00 E=-4.601644D-01
MO Center= 6.1D-03, 5.1D-01, -9.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.216921 16 O s 422 -0.201961 16 O s
364 0.198562 14 N s 397 -0.175119 15 O s
393 -0.168721 15 O s
Vector 30 Occ=2.000000D+00 E=-4.454662D-01
MO Center= 9.7D-01, 7.5D-01, 7.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.196203 1 O s 68 0.183200 3 O s
6 0.179976 1 O s 35 -0.166347 2 N s
64 0.167048 3 O s
Vector 31 Occ=2.000000D+00 E=-4.195515D-01
MO Center= -5.1D-01, 4.0D-01, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.261497 14 N px 361 0.172540 14 N px
369 0.163706 14 N px 220 0.158100 8 C pz
Vector 32 Occ=2.000000D+00 E=-4.090267D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229327 2 N px 38 -0.184835 2 N pz
37 -0.151786 2 N py 32 0.150450 2 N px
Vector 33 Occ=2.000000D+00 E=-4.043261D-01
MO Center= -6.0D-01, 3.1D-01, -1.9D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.200771 15 O s 426 -0.199567 16 O s
395 0.171564 15 O py 393 0.162657 15 O s
422 -0.162301 16 O s 425 0.158972 16 O pz
Vector 34 Occ=2.000000D+00 E=-4.026480D-01
MO Center= -1.1D-01, -1.1D-02, -7.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.140219 15 O s 366 0.138119 14 N py
68 0.133442 3 O s
Vector 35 Occ=2.000000D+00 E=-3.934458D-01
MO Center= 1.6D+00, 9.8D-01, 1.5D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.235398 1 O s 68 -0.210654 3 O s
6 0.188562 1 O s 9 0.174727 1 O pz
37 0.168273 2 N py 64 -0.168140 3 O s
66 -0.161875 3 O py 38 -0.160621 2 N pz
Vector 36 Occ=2.000000D+00 E=-3.829569D-01
MO Center= -3.6D-03, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.184558 4 C s
Vector 37 Occ=2.000000D+00 E=-3.659504D-01
MO Center= -1.1D+00, -6.8D-01, 4.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.208555 7 O py
Vector 38 Occ=2.000000D+00 E=-3.542204D-01
MO Center= -6.7D-01, -1.4D+00, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.169143 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494701D-01
MO Center= -8.9D-01, -1.5D+00, -9.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.185109 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.202477D-01
MO Center= -3.3D-01, -1.1D+00, -6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 0.135402 22 H s 269 0.128347 10 C py
328 -0.123501 12 C pz
Vector 41 Occ=2.000000D+00 E=-3.056466D-01
MO Center= -8.9D-01, -1.4D+00, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.185905 6 C py 181 0.167675 7 O px
Vector 42 Occ=2.000000D+00 E=-3.012847D-01
MO Center= -1.5D-01, -2.3D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.150868 12 C py
Vector 43 Occ=2.000000D+00 E=-2.636852D-01
MO Center= -2.2D-02, -5.6D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.169960 17 H s 125 0.166906 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.450086D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.231597 9 O px 243 0.201530 9 O px
235 0.159723 9 O px 477 0.155924 20 H s
268 -0.154482 10 C px
Vector 45 Occ=2.000000D+00 E=-2.352083D-01
MO Center= -1.0D+00, -9.1D-01, 9.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.185218 7 O py 184 -0.178292 7 O s
Vector 46 Occ=2.000000D+00 E=-2.194781D-01
MO Center= -4.2D-01, 1.2D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.138421 12 C px 396 -0.128850 15 O pz
297 0.126971 11 C px
Vector 47 Occ=2.000000D+00 E=-2.039049D-01
MO Center= -6.1D-01, 7.6D-01, -2.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.250108 15 O px 398 0.224558 15 O px
423 -0.203308 16 O px 427 -0.184337 16 O px
390 0.172561 15 O px 424 -0.150291 16 O py
Vector 48 Occ=2.000000D+00 E=-1.991765D-01
MO Center= -3.5D-01, 7.0D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.227084 16 O px 372 0.213803 14 N s
427 -0.208792 16 O px 307 0.191029 11 C pz
394 0.159385 15 O px 425 -0.158754 16 O pz
419 -0.156484 16 O px 396 -0.152752 15 O pz
398 0.150265 15 O px
Vector 49 Occ=2.000000D+00 E=-1.951075D-01
MO Center= 2.3D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237415 3 O px 69 0.216582 3 O px
7 -0.203443 1 O px 11 -0.185840 1 O px
9 0.175783 1 O pz 61 0.163338 3 O px
13 0.158201 1 O pz 8 0.155791 1 O py
67 -0.153467 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923025D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.195375 3 O pz 7 0.186910 1 O px
71 0.187563 3 O pz 11 0.169273 1 O px
43 0.166070 2 N s 65 0.159241 3 O px
Vector 51 Occ=2.000000D+00 E=-1.834355D-01
MO Center= -4.6D-01, 6.8D-01, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.263721 15 O pz 400 0.248801 15 O pz
424 0.247854 16 O py 428 0.220545 16 O py
392 0.182345 15 O pz 420 0.173159 16 O py
Vector 52 Occ=2.000000D+00 E=-1.722685D-01
MO Center= 1.0D+00, 4.3D-01, 1.6D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -0.233018 5 C px 162 -0.233470 6 C pz
8 0.227282 1 O py 132 -0.213702 5 C py
217 -0.213927 8 C s 67 -0.210621 3 O pz
12 0.206889 1 O py 219 0.198648 8 C py
71 -0.191971 3 O pz 7 0.169984 1 O px
Vector 53 Occ=2.000000D+00 E=-1.721139D-01
MO Center= -3.8D-01, -4.9D-01, 2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.175024 9 O pz 245 0.168667 9 O pz
240 -0.151135 9 O py
Vector 54 Occ=2.000000D+00 E=-1.462275D-01
MO Center= -1.3D+00, -1.1D+00, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.233797 7 O pz 187 0.228379 7 O pz
241 -0.197560 9 O pz 245 -0.196847 9 O pz
179 0.163038 7 O pz 219 -0.154025 8 C py
Vector 55 Occ=2.000000D+00 E=-1.299116D-01
MO Center= -2.0D-01, -7.0D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.174413 11 C px
Vector 56 Occ=2.000000D+00 E=-4.815959D-02
MO Center= -2.1D-01, -3.7D-01, 5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.180946 8 C px 330 -0.180915 12 C px
214 0.177288 8 C px 326 -0.176180 12 C px
219 -0.157496 8 C py
Vector 57 Occ=0.000000D+00 E= 3.335351D-02
MO Center= 1.6D+00, 7.9D-01, 1.8D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.258770 2 N px 161 -0.243089 6 C py
220 -0.225912 8 C pz 36 0.222913 2 N px
307 0.202205 11 C pz 42 -0.199481 2 N pz
41 -0.176973 2 N py 69 -0.173968 3 O px
38 -0.171513 2 N pz 11 -0.167121 1 O px
Vector 58 Occ=0.000000D+00 E= 3.639553D-02
MO Center= -5.9D-01, 7.4D-01, -2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.391282 14 N px 365 0.331600 14 N px
220 -0.300896 8 C pz 427 -0.257630 16 O px
352 -0.253566 13 H s 398 -0.253949 15 O px
373 0.235875 14 N px 423 -0.225792 16 O px
394 -0.223408 15 O px 361 0.221023 14 N px
Vector 59 Occ=0.000000D+00 E= 8.250478D-02
MO Center= -7.6D-01, -4.2D+00, -2.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.195331 10 C s 479 -2.058373 20 H s
489 -1.723781 21 H s 220 1.495864 8 C pz
219 1.398157 8 C py 499 -1.232774 22 H s
161 -1.152930 6 C py 459 -0.987146 18 H s
271 0.879336 10 C s 246 -0.814535 9 O s
Vector 60 Occ=0.000000D+00 E= 1.038084D-01
MO Center= -3.1D-01, -2.3D+00, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.663361 17 H s 133 -2.686283 5 C pz
459 2.471241 18 H s 479 -2.455363 20 H s
161 2.060435 6 C py 131 -1.834750 5 C px
102 1.787934 4 C px 275 1.690945 10 C s
43 -1.489817 2 N s 159 -1.302242 6 C s
Vector 61 Occ=0.000000D+00 E= 1.104827D-01
MO Center= -1.4D+00, -3.6D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.056455 13 H s 161 -2.683359 6 C py
479 2.316092 20 H s 335 -2.294924 12 C py
489 -2.237677 21 H s 459 -2.119091 18 H s
469 1.762327 19 H s 133 1.266000 5 C pz
278 1.048058 10 C pz 160 1.041417 6 C px
Vector 62 Occ=0.000000D+00 E= 1.169231D-01
MO Center= -2.5D-01, -2.0D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.431536 10 C s 219 3.809832 8 C py
352 -3.543031 13 H s 459 3.556208 18 H s
335 3.466618 12 C py 217 -3.355956 8 C s
499 -3.370322 22 H s 479 3.250954 20 H s
162 -2.559502 6 C pz 103 -2.428237 4 C py
Vector 63 Occ=0.000000D+00 E= 1.277548D-01
MO Center= -5.8D-01, 3.6D-01, 1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.437384 13 H s 335 -3.241685 12 C py
275 3.043069 10 C s 220 2.702737 8 C pz
307 -2.622494 11 C pz 479 2.568134 20 H s
469 -2.050896 19 H s 489 -1.985925 21 H s
333 -1.937068 12 C s 459 1.789982 18 H s
Vector 64 Occ=0.000000D+00 E= 1.298683D-01
MO Center= 6.1D-01, -1.8D+00, 1.4D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.598154 17 H s 133 -5.581245 5 C pz
131 -4.599016 5 C px 459 -4.268332 18 H s
352 -3.930870 13 H s 161 -3.706362 6 C py
335 3.314465 12 C py 219 3.003050 8 C py
217 -2.449002 8 C s 104 2.260516 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.370763D-01
MO Center= 1.2D-02, -4.7D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 1.887719 21 H s 499 -1.821951 22 H s
459 -1.708414 18 H s 352 1.491117 13 H s
335 -1.249986 12 C py 220 -0.974070 8 C pz
479 -0.914311 20 H s 278 -0.893812 10 C pz
219 -0.795110 8 C py 161 -0.776469 6 C py
Vector 66 Occ=0.000000D+00 E= 1.398713D-01
MO Center= -1.5D-01, -1.5D+00, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.373467 18 H s 161 4.007784 6 C py
499 2.960908 22 H s 307 -2.940881 11 C pz
104 -2.693062 4 C pz 489 -2.669116 21 H s
275 2.160142 10 C s 372 -1.984346 14 N s
220 1.817689 8 C pz 160 1.782883 6 C px
Vector 67 Occ=0.000000D+00 E= 1.489658D-01
MO Center= 2.8D-02, -2.0D+00, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.280041 18 H s 219 -4.805467 8 C py
43 4.564823 2 N s 104 -3.951909 4 C pz
217 3.492986 8 C s 130 -3.458158 5 C s
489 -3.436201 21 H s 101 -3.275596 4 C s
131 3.242217 5 C px 277 -2.833810 10 C py
Vector 68 Occ=0.000000D+00 E= 1.629678D-01
MO Center= 2.0D-01, -1.4D-02, 2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.201946 2 N s 459 -5.166296 18 H s
102 -4.185979 4 C px 104 -4.025703 4 C pz
161 -3.871699 6 C py 449 3.584679 17 H s
307 -3.464294 11 C pz 489 3.397966 21 H s
499 -2.268901 22 H s 372 -2.125024 14 N s
Vector 69 Occ=0.000000D+00 E= 1.793998D-01
MO Center= -5.6D-02, -1.7D+00, 2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.354456 18 H s 489 -3.335654 21 H s
161 3.175768 6 C py 479 3.069299 20 H s
449 -2.935925 17 H s 276 2.595728 10 C px
160 2.409289 6 C px 131 2.346978 5 C px
499 -2.145732 22 H s 335 -1.977053 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812197D-01
MO Center= -2.0D-01, -1.0D+00, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.469866 14 N s 307 3.926031 11 C pz
161 -3.391414 6 C py 479 -2.276405 20 H s
278 -2.230984 10 C pz 160 2.210663 6 C px
449 -2.206334 17 H s 489 2.152518 21 H s
188 1.971836 7 O s 133 1.946840 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.872857D-01
MO Center= 5.8D-02, 2.1D-01, -9.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.286883 11 C pz 459 -5.652936 18 H s
161 -5.615509 6 C py 372 5.153316 14 N s
217 -5.006682 8 C s 103 -4.214624 4 C py
219 3.993373 8 C py 352 3.792171 13 H s
304 -3.333252 11 C s 159 -2.946423 6 C s
Vector 72 Occ=0.000000D+00 E= 1.903927D-01
MO Center= -2.1D-01, -1.1D+00, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.817634 10 C s 161 -5.019151 6 C py
459 -4.450918 18 H s 220 4.320760 8 C pz
219 3.183875 8 C py 102 -2.608769 4 C px
306 -2.457925 11 C py 132 2.269696 5 C py
130 -2.161537 5 C s 278 2.045839 10 C pz
Vector 73 Occ=0.000000D+00 E= 1.973359D-01
MO Center= -6.5D-01, 5.7D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.283796 2 N s 275 -5.052048 10 C s
220 -4.741832 8 C pz 307 4.609562 11 C pz
372 4.378977 14 N s 72 -2.930294 3 O s
102 -2.571661 4 C px 103 -2.369903 4 C py
217 -2.348952 8 C s 304 -2.295160 11 C s
Vector 74 Occ=0.000000D+00 E= 2.002067D-01
MO Center= -6.9D-01, -9.3D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.667749 10 C s 220 8.418439 8 C pz
219 5.559830 8 C py 459 -5.429915 18 H s
161 -4.600183 6 C py 277 3.992519 10 C py
499 -3.691802 22 H s 131 2.873478 5 C px
372 2.191467 14 N s 352 -1.884802 13 H s
Vector 75 Occ=0.000000D+00 E= 2.010817D-01
MO Center= -5.6D-01, -2.4D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.369616 10 C s 161 -5.684352 6 C py
489 -4.815960 21 H s 43 4.557121 2 N s
103 -4.521699 4 C py 130 4.486951 5 C s
219 4.487997 8 C py 217 -4.350338 8 C s
162 -4.207917 6 C pz 101 3.668704 4 C s
Vector 76 Occ=0.000000D+00 E= 2.114485D-01
MO Center= -5.1D-01, -1.1D+00, 1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.888942 6 C pz 217 6.884819 8 C s
459 -4.430708 18 H s 131 4.234340 5 C px
159 3.832110 6 C s 306 -3.586650 11 C py
275 -3.467963 10 C s 132 3.027429 5 C py
43 2.918821 2 N s 102 -2.885227 4 C px
Vector 77 Occ=0.000000D+00 E= 2.145248D-01
MO Center= -5.6D-01, -1.8D+00, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.223739 10 C s 372 -5.863062 14 N s
479 -5.330903 20 H s 401 4.547168 15 O s
161 4.473121 6 C py 307 -4.422739 11 C pz
219 -3.867999 8 C py 278 -3.331729 10 C pz
217 3.309850 8 C s 305 -3.317474 11 C px
Vector 78 Occ=0.000000D+00 E= 2.190688D-01
MO Center= -2.6D-01, -3.3D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.060477 10 C s 401 -4.735723 15 O s
499 -3.656670 22 H s 132 3.384570 5 C py
334 -3.102825 12 C px 374 3.051876 14 N py
162 2.995105 6 C pz 102 2.922769 4 C px
305 2.632084 11 C px 430 2.612539 16 O s
Vector 79 Occ=0.000000D+00 E= 2.237302D-01
MO Center= -3.9D-01, -5.1D-01, 4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.081728 14 N s 307 7.952707 11 C pz
104 7.098182 4 C pz 43 -6.999223 2 N s
160 -5.674419 6 C px 220 -5.594519 8 C pz
219 -4.641335 8 C py 275 -4.645077 10 C s
336 -3.744199 12 C pz 401 -3.423933 15 O s
Vector 80 Occ=0.000000D+00 E= 2.287099D-01
MO Center= 4.7D-01, -4.2D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.360657 8 C py 217 -10.730513 8 C s
275 10.607872 10 C s 335 8.921277 12 C py
131 -8.841232 5 C px 162 -7.288647 6 C pz
103 -6.833369 4 C py 352 -6.669615 13 H s
133 -6.339746 5 C pz 305 6.300172 11 C px
Vector 81 Occ=0.000000D+00 E= 2.328383D-01
MO Center= 9.0D-02, -8.5D-01, 3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.873027 10 C s 217 -7.260539 8 C s
132 -6.831881 5 C py 220 -6.363808 8 C pz
131 -5.410853 5 C px 104 5.229141 4 C pz
219 5.206589 8 C py 43 -4.886259 2 N s
14 4.786288 1 O s 130 4.792966 5 C s
Vector 82 Occ=0.000000D+00 E= 2.377482D-01
MO Center= 3.4D-01, 7.5D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.110119 12 C py 352 -6.567773 13 H s
275 -4.480064 10 C s 220 -3.787841 8 C pz
499 3.700540 22 H s 43 -3.371549 2 N s
430 3.073479 16 O s 102 2.901209 4 C px
479 -2.727026 20 H s 276 -2.563771 10 C px
Vector 83 Occ=0.000000D+00 E= 2.395895D-01
MO Center= -1.9D-01, -2.9D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.869399 2 N s 218 6.611398 8 C px
161 5.781279 6 C py 131 5.114053 5 C px
104 -4.851803 4 C pz 305 -4.728552 11 C px
102 -4.523977 4 C px 72 -4.065385 3 O s
220 3.975852 8 C pz 335 3.877087 12 C py
Vector 84 Occ=0.000000D+00 E= 2.439375D-01
MO Center= -2.5D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.997456 8 C s 275 -6.834737 10 C s
449 -6.303328 17 H s 459 5.718282 18 H s
103 5.090766 4 C py 219 -4.859746 8 C py
131 4.666072 5 C px 306 -4.560824 11 C py
161 4.450157 6 C py 133 4.422478 5 C pz
Vector 85 Occ=0.000000D+00 E= 2.505934D-01
MO Center= -8.3D-01, -6.3D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.501576 6 C pz 160 8.122183 6 C px
130 -7.692892 5 C s 219 -6.394546 8 C py
335 -6.217660 12 C py 103 6.102343 4 C py
217 6.015897 8 C s 218 -5.031517 8 C px
131 4.970820 5 C px 101 -4.940184 4 C s
Vector 86 Occ=0.000000D+00 E= 2.533901D-01
MO Center= 1.2D-01, -1.8D+00, 1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.859009 5 C pz 449 -9.855644 17 H s
459 8.102462 18 H s 43 6.882542 2 N s
275 6.231554 10 C s 104 -5.955490 4 C pz
161 5.722339 6 C py 131 5.480628 5 C px
220 3.265883 8 C pz 336 3.111792 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.594318D-01
MO Center= 1.4D-01, -1.9D-01, 9.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.828054 6 C pz 217 10.073213 8 C s
220 9.490570 8 C pz 131 9.317842 5 C px
130 -7.460712 5 C s 101 -6.417513 4 C s
104 -6.303144 4 C pz 159 6.088468 6 C s
132 5.605598 5 C py 459 -5.576524 18 H s
Vector 88 Occ=0.000000D+00 E= 2.677801D-01
MO Center= -3.2D-01, -5.2D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.513740 14 N s 218 -6.583026 8 C px
459 6.576862 18 H s 102 6.410049 4 C px
307 6.370248 11 C pz 160 5.879837 6 C px
430 -5.858155 16 O s 489 -5.373397 21 H s
305 5.272152 11 C px 161 4.888252 6 C py
Vector 89 Occ=0.000000D+00 E= 2.690013D-01
MO Center= -1.8D-01, -4.9D-02, -5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.358184 5 C px 305 -8.660439 11 C px
162 8.307758 6 C pz 132 7.174500 5 C py
102 -6.474722 4 C px 217 6.391833 8 C s
130 -5.619649 5 C s 101 -5.522709 4 C s
160 4.711900 6 C px 219 -4.592262 8 C py
Vector 90 Occ=0.000000D+00 E= 2.754835D-01
MO Center= -2.4D-01, -5.5D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.703514 6 C pz 307 8.662787 11 C pz
336 -8.538519 12 C pz 131 5.876921 5 C px
459 -4.825624 18 H s 133 -4.639585 5 C pz
161 -4.245111 6 C py 132 4.141457 5 C py
217 3.818847 8 C s 220 -3.829458 8 C pz
Vector 91 Occ=0.000000D+00 E= 2.822803D-01
MO Center= 1.1D-02, -1.3D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 10.923074 4 C pz 43 -9.871436 2 N s
220 -8.893339 8 C pz 307 8.831808 11 C pz
131 -7.375307 5 C px 217 -7.185673 8 C s
372 6.042976 14 N s 161 -5.876440 6 C py
219 5.689788 8 C py 101 5.577441 4 C s
Vector 92 Occ=0.000000D+00 E= 2.868483D-01
MO Center= 4.8D-01, 3.5D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.727124 14 N s 132 -14.008029 5 C py
220 -13.775131 8 C pz 307 13.420460 11 C pz
217 -13.005691 8 C s 131 -12.495222 5 C px
162 -12.005788 6 C pz 160 -9.387038 6 C px
101 8.250411 4 C s 159 -8.073535 6 C s
Vector 93 Occ=0.000000D+00 E= 2.891535D-01
MO Center= 4.5D-03, 9.2D-02, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.255757 8 C s 131 17.907585 5 C px
162 16.808193 6 C pz 132 15.898019 5 C py
130 -15.054892 5 C s 160 14.752560 6 C px
220 14.266961 8 C pz 104 -13.930034 4 C pz
101 -13.035631 4 C s 219 -12.936181 8 C py
Vector 94 Occ=0.000000D+00 E= 2.909679D-01
MO Center= -5.5D-03, 1.7D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.488953 2 N s 306 -8.510673 11 C py
104 -8.347365 4 C pz 220 7.608913 8 C pz
102 -7.521485 4 C px 132 5.602240 5 C py
374 5.263623 14 N py 131 5.045089 5 C px
161 -5.057852 6 C py 160 4.933784 6 C px
Vector 95 Occ=0.000000D+00 E= 2.942530D-01
MO Center= -2.4D-01, -3.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.424621 11 C pz 103 -11.005926 4 C py
161 -11.045986 6 C py 219 10.055191 8 C py
372 9.909262 14 N s 220 -8.997907 8 C pz
217 -8.754725 8 C s 72 -6.790764 3 O s
45 6.404552 2 N py 162 -6.304807 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.014373D-01
MO Center= 7.3D-02, -6.0D-02, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.083230 2 N s 220 -11.109667 8 C pz
102 -9.323724 4 C px 219 -8.825253 8 C py
275 -6.963661 10 C s 306 6.843274 11 C py
14 -6.762781 1 O s 104 -6.785675 4 C pz
217 -5.636966 8 C s 103 -5.290558 4 C py
Vector 97 Occ=0.000000D+00 E= 3.073527D-01
MO Center= 1.0D-01, -2.2D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.030157 5 C px 162 12.906788 6 C pz
217 12.332195 8 C s 219 -12.163052 8 C py
130 -9.402817 5 C s 101 -8.411947 4 C s
132 8.399829 5 C py 372 8.123540 14 N s
104 -7.862827 4 C pz 43 7.744010 2 N s
Vector 98 Occ=0.000000D+00 E= 3.135725D-01
MO Center= 1.9D-01, -5.2D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.921254 14 N s 307 11.039288 11 C pz
306 -6.561751 11 C py 275 6.132873 10 C s
219 5.861824 8 C py 161 -5.505318 6 C py
336 -4.221833 12 C pz 401 -3.906396 15 O s
130 -3.466941 5 C s 159 -3.376854 6 C s
Vector 99 Occ=0.000000D+00 E= 3.232958D-01
MO Center= 4.1D-01, 2.2D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.585976 2 N s 162 6.180490 6 C pz
104 -4.877696 4 C pz 130 -4.810928 5 C s
132 4.690466 5 C py 160 4.414057 6 C px
218 -4.065951 8 C px 217 3.929116 8 C s
97 -3.838708 4 C s 459 -3.837439 18 H s
Vector 100 Occ=0.000000D+00 E= 3.319126D-01
MO Center= -6.0D-01, -7.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.281857 10 C s 307 -10.339719 11 C pz
220 9.217982 8 C pz 219 8.518290 8 C py
372 -8.121166 14 N s 336 6.470364 12 C pz
430 4.915811 16 O s 459 -4.723277 18 H s
162 -4.336483 6 C pz 374 4.169521 14 N py
Vector 101 Occ=0.000000D+00 E= 3.354115D-01
MO Center= 5.0D-01, 5.7D-01, 7.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.668575 2 N s 372 -8.001715 14 N s
217 -7.210426 8 C s 103 -6.833411 4 C py
102 -6.737183 4 C px 104 -5.705163 4 C pz
307 -5.031406 11 C pz 336 4.857793 12 C pz
160 -4.634808 6 C px 219 4.077080 8 C py
Vector 102 Occ=0.000000D+00 E= 3.388599D-01
MO Center= 5.0D-01, -5.7D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.158128 8 C s 219 -19.730294 8 C py
162 16.396356 6 C pz 131 15.441848 5 C px
103 13.909456 4 C py 160 13.112606 6 C px
130 -12.411045 5 C s 101 -11.128592 4 C s
43 -10.399860 2 N s 161 10.427606 6 C py
Vector 103 Occ=0.000000D+00 E= 3.453348D-01
MO Center= -7.8D-01, -8.3D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.768089 14 N s 307 5.044616 11 C pz
43 4.812251 2 N s 401 -4.736886 15 O s
132 -3.788794 5 C py 304 -3.414735 11 C s
97 -3.049246 4 C s 131 -3.060792 5 C px
300 -2.950066 11 C s 161 2.918272 6 C py
Vector 104 Occ=0.000000D+00 E= 3.514665D-01
MO Center= -4.5D-01, -3.9D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.863366 11 C pz 275 -8.470840 10 C s
220 -7.996061 8 C pz 104 7.954243 4 C pz
336 -7.197076 12 C pz 372 5.139104 14 N s
306 -5.035276 11 C py 133 -4.584004 5 C pz
305 4.240757 11 C px 162 3.688784 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.618782D-01
MO Center= -3.6D-01, -5.3D-02, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.505912 8 C pz 275 12.735184 10 C s
307 -8.476999 11 C pz 101 -8.346522 4 C s
130 -8.170765 5 C s 131 8.121011 5 C px
132 7.559167 5 C py 160 7.086347 6 C px
162 7.058228 6 C pz 104 -6.720264 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.670178D-01
MO Center= -2.5D-01, 1.3D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.249963 14 N s 131 6.399721 5 C px
104 -6.242439 4 C pz 130 -5.370064 5 C s
217 5.049729 8 C s 305 -4.693151 11 C px
101 -4.540471 4 C s 133 4.444772 5 C pz
132 4.198305 5 C py 220 4.116533 8 C pz
Vector 107 Occ=0.000000D+00 E= 3.712899D-01
MO Center= 3.1D-01, -1.3D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.317207 8 C s 220 15.122106 8 C pz
131 14.253300 5 C px 372 -13.929878 14 N s
132 11.127146 5 C py 162 11.127647 6 C pz
101 -10.165232 4 C s 307 -9.210089 11 C pz
130 -8.875425 5 C s 159 8.551479 6 C s
Vector 108 Occ=0.000000D+00 E= 3.759241D-01
MO Center= 4.1D-01, 1.0D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.191947 11 C pz 336 -6.682042 12 C pz
372 6.139333 14 N s 132 -4.608941 5 C py
133 4.532304 5 C pz 449 -4.148466 17 H s
104 4.113954 4 C pz 374 -4.037049 14 N py
334 -3.610914 12 C px 430 -3.281884 16 O s
Vector 109 Occ=0.000000D+00 E= 3.828276D-01
MO Center= 2.4D-01, -6.9D-01, 7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.693910 5 C px 220 14.974098 8 C pz
217 14.553433 8 C s 162 12.334236 6 C pz
132 11.405649 5 C py 160 9.861227 6 C px
130 -9.628041 5 C s 133 9.443220 5 C pz
101 -9.275568 4 C s 306 -9.008670 11 C py
Vector 110 Occ=0.000000D+00 E= 3.871433D-01
MO Center= -4.0D-02, -8.7D-03, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.211736 10 C s 336 5.467229 12 C pz
307 -4.673664 11 C pz 218 4.642792 8 C px
334 3.945770 12 C px 374 3.884810 14 N py
271 3.844587 10 C s 130 3.728445 5 C s
219 3.641620 8 C py 401 -3.583884 15 O s
Vector 111 Occ=0.000000D+00 E= 3.936303D-01
MO Center= -4.9D-02, -6.6D-01, -6.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.566738 10 C s 219 11.284229 8 C py
217 -10.049606 8 C s 132 -6.382119 5 C py
131 -5.070954 5 C px 162 -5.029984 6 C pz
159 -4.937582 6 C s 305 4.643977 11 C px
130 4.331237 5 C s 336 4.267584 12 C pz
Vector 112 Occ=0.000000D+00 E= 3.966635D-01
MO Center= 2.0D-01, 2.4D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.403197 8 C py 275 11.751632 10 C s
161 -8.075062 6 C py 335 6.191488 12 C py
103 -5.847609 4 C py 217 -5.402587 8 C s
155 4.945993 6 C s 43 -4.535322 2 N s
305 4.520430 11 C px 459 -3.784608 18 H s
Vector 113 Occ=0.000000D+00 E= 3.975198D-01
MO Center= 5.9D-02, 3.3D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.955253 8 C pz 130 -11.931996 5 C s
101 -9.705016 4 C s 162 9.208962 6 C pz
104 -9.108809 4 C pz 131 8.509523 5 C px
275 7.981952 10 C s 217 7.441659 8 C s
307 -6.831896 11 C pz 161 6.714330 6 C py
Vector 114 Occ=0.000000D+00 E= 4.023864D-01
MO Center= -1.3D-01, 7.6D-04, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.757386 8 C pz 275 12.683781 10 C s
335 -10.136990 12 C py 130 -9.255201 5 C s
162 9.066113 6 C pz 218 -8.627760 8 C px
334 -8.268836 12 C px 160 7.910013 6 C px
161 -7.667762 6 C py 352 7.510358 13 H s
Vector 115 Occ=0.000000D+00 E= 4.143960D-01
MO Center= -8.4D-01, -9.4D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.679083 8 C pz 307 -11.673982 11 C pz
217 11.590245 8 C s 160 9.092146 6 C px
162 9.063014 6 C pz 103 8.005685 4 C py
130 -7.505932 5 C s 104 -7.235764 4 C pz
101 -7.051165 4 C s 159 6.664067 6 C s
Vector 116 Occ=0.000000D+00 E= 4.179730D-01
MO Center= 2.2D-01, 2.7D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.357939 11 C pz 161 -8.507918 6 C py
104 7.960403 4 C pz 336 -7.783054 12 C pz
372 6.786699 14 N s 220 -6.580010 8 C pz
335 5.126554 12 C py 133 -5.072545 5 C pz
459 -4.786757 18 H s 219 4.503999 8 C py
Vector 117 Occ=0.000000D+00 E= 4.198659D-01
MO Center= -5.3D-01, -2.8D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.721019 6 C py 459 7.701484 18 H s
307 -6.791587 11 C pz 305 6.548349 11 C px
275 6.460647 10 C s 217 -5.926999 8 C s
306 5.068871 11 C py 162 -4.977877 6 C pz
46 -4.431471 2 N pz 132 -4.408663 5 C py
Vector 118 Occ=0.000000D+00 E= 4.254005D-01
MO Center= -3.4D-01, -2.1D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.428172 4 C py 307 -9.020900 11 C pz
220 8.925748 8 C pz 372 -8.138551 14 N s
45 -7.699498 2 N py 161 7.283913 6 C py
217 6.267859 8 C s 72 5.297589 3 O s
133 5.161770 5 C pz 335 -4.929287 12 C py
Vector 119 Occ=0.000000D+00 E= 4.335721D-01
MO Center= -1.5D-01, -4.4D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 9.459001 14 N py 133 7.832909 5 C pz
220 -7.517268 8 C pz 132 -6.388574 5 C py
449 -6.269312 17 H s 430 6.161756 16 O s
104 -5.302272 4 C pz 219 -5.151675 8 C py
126 5.019158 5 C s 46 4.783796 2 N pz
Vector 120 Occ=0.000000D+00 E= 4.382807D-01
MO Center= 1.6D-01, 4.7D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.920411 14 N s 373 5.613392 14 N px
131 4.564623 5 C px 307 -3.750057 11 C pz
162 3.662665 6 C pz 305 -3.648766 11 C px
459 3.515990 18 H s 213 3.429249 8 C s
336 3.424319 12 C pz 375 3.440273 14 N pz
Vector 121 Occ=0.000000D+00 E= 4.396749D-01
MO Center= -8.1D-02, -3.7D-01, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.477883 8 C pz 132 11.291894 5 C py
217 9.110178 8 C s 162 8.221712 6 C pz
160 7.377238 6 C px 130 -6.506549 5 C s
219 -5.461990 8 C py 104 -5.429491 4 C pz
101 -5.151632 4 C s 334 -5.051355 12 C px
Vector 122 Occ=0.000000D+00 E= 4.457579D-01
MO Center= -5.4D-01, 4.0D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.219219 8 C py 335 9.286049 12 C py
306 -9.116498 11 C py 104 8.067597 4 C pz
374 6.210744 14 N py 46 -5.725339 2 N pz
131 -5.533977 5 C px 305 5.052578 11 C px
132 -4.518551 5 C py 352 -4.359208 13 H s
Vector 123 Occ=0.000000D+00 E= 4.506144D-01
MO Center= -8.8D-02, 1.6D-01, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.287797 11 C pz 336 -6.241799 12 C pz
104 5.357423 4 C pz 218 -5.379791 8 C px
162 5.298499 6 C pz 44 4.613775 2 N px
306 -4.599788 11 C py 305 4.572608 11 C px
375 -4.546025 14 N pz 133 -4.515537 5 C pz
Vector 124 Occ=0.000000D+00 E= 4.532284D-01
MO Center= -1.0D+00, -3.8D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.226472 8 C pz 275 7.021882 10 C s
372 6.937359 14 N s 160 6.739317 6 C px
430 -6.127920 16 O s 218 -5.997894 8 C px
374 -5.684552 14 N py 133 5.645475 5 C pz
104 -4.733291 4 C pz 375 -4.206367 14 N pz
Vector 125 Occ=0.000000D+00 E= 4.580278D-01
MO Center= -1.2D+00, -1.6D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.524732 8 C py 220 6.501149 8 C pz
275 5.740453 10 C s 43 5.519044 2 N s
305 5.017665 11 C px 218 -4.825041 8 C px
300 -4.576422 11 C s 335 4.473338 12 C py
307 -4.425677 11 C pz 372 -4.008411 14 N s
Vector 126 Occ=0.000000D+00 E= 4.651345D-01
MO Center= 2.5D-02, -3.0D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.036143 8 C s 220 15.960894 8 C pz
103 14.436080 4 C py 131 13.178373 5 C px
219 -12.530274 8 C py 130 -11.348497 5 C s
162 10.435604 6 C pz 101 -10.363257 4 C s
159 9.806028 6 C s 307 -9.124012 11 C pz
Vector 127 Occ=0.000000D+00 E= 4.698198D-01
MO Center= -8.5D-01, -2.6D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.923954 6 C pz 131 9.751927 5 C px
217 9.670473 8 C s 220 8.216522 8 C pz
372 6.814088 14 N s 43 -6.331051 2 N s
132 6.040256 5 C py 159 5.975679 6 C s
430 -5.573324 16 O s 219 -5.364531 8 C py
Vector 128 Occ=0.000000D+00 E= 4.724052D-01
MO Center= 1.3D-01, 1.0D-02, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.972920 11 C pz 336 -9.179276 12 C pz
375 -7.645657 14 N pz 43 6.615550 2 N s
220 -5.499939 8 C pz 46 -4.782901 2 N pz
218 4.777628 8 C px 401 4.737436 15 O s
72 -4.316394 3 O s 430 -4.317260 16 O s
Vector 129 Occ=0.000000D+00 E= 4.773460D-01
MO Center= -3.1D-01, -8.8D-02, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.460717 6 C pz 372 8.418147 14 N s
131 7.561711 5 C px 43 6.216135 2 N s
219 -6.156887 8 C py 217 5.958244 8 C s
104 -4.771375 4 C pz 188 -4.611684 7 O s
102 -4.430206 4 C px 14 -4.385224 1 O s
Vector 130 Occ=0.000000D+00 E= 4.800241D-01
MO Center= -1.1D-01, -1.8D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.852805 8 C pz 131 14.598234 5 C px
217 13.261533 8 C s 101 -10.134395 4 C s
104 -10.177728 4 C pz 307 -9.505168 11 C pz
132 9.170047 5 C py 130 -8.770385 5 C s
372 -8.406366 14 N s 159 8.169665 6 C s
Vector 131 Occ=0.000000D+00 E= 4.836582D-01
MO Center= 2.4D-01, -4.4D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.178779 14 N s 43 8.227785 2 N s
430 -6.453691 16 O s 155 -5.579578 6 C s
14 -5.189185 1 O s 335 4.862905 12 C py
161 4.694425 6 C py 46 4.310912 2 N pz
352 -4.293837 13 H s 401 -4.266472 15 O s
Vector 132 Occ=0.000000D+00 E= 4.927296D-01
MO Center= -1.4D-01, -4.6D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.678859 5 C pz 372 10.366992 14 N s
131 8.797169 5 C px 160 8.645301 6 C px
459 7.218830 18 H s 401 -6.795830 15 O s
449 -6.229881 17 H s 45 5.859949 2 N py
217 5.581274 8 C s 132 5.477256 5 C py
Vector 133 Occ=0.000000D+00 E= 4.969649D-01
MO Center= -5.1D-01, -8.1D-02, 5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.925677 8 C s 160 17.375783 6 C px
162 16.012126 6 C pz 132 15.485513 5 C py
372 -15.465259 14 N s 131 15.032327 5 C px
220 12.898941 8 C pz 101 -11.583941 4 C s
130 -11.511625 5 C s 218 -11.368238 8 C px
Vector 134 Occ=0.000000D+00 E= 5.055110D-01
MO Center= -2.4D-01, 1.8D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.584177 5 C px 104 -6.961670 4 C pz
103 6.626813 4 C py 188 6.612436 7 O s
305 -6.053658 11 C px 334 6.053905 12 C px
72 5.967430 3 O s 45 -5.847866 2 N py
43 -5.668920 2 N s 217 5.546179 8 C s
center of mass
--------------
x = -0.09760013 y = -0.06465141 z = 0.03504137
moments of inertia (a.u.)
------------------
4219.794226640646 -825.399742778262 -1145.475971505115
-825.399742778262 4210.870528643656 -230.759754368547
-1145.475971505115 -230.759754368547 2953.122906271300
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.059655 7.051472 7.051472 -14.043290
1 0 1 0 -0.945328 8.179841 8.179841 -17.305010
1 0 0 1 -0.676295 -1.593977 -1.593977 2.511659
2 2 0 0 -83.585422 -419.004798 -419.004798 754.424173
2 1 1 0 -7.776622 -219.901194 -219.901194 432.025767
2 1 0 1 -9.104875 -292.668602 -292.668602 576.232328
2 0 2 0 -73.600612 -443.233181 -443.233181 812.865750
2 0 1 1 3.261767 -66.927390 -66.927390 137.116547
2 0 0 2 -90.747338 -752.463493 -752.463493 1414.179648
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.292859 0.751457 5.804788 -0.000508 -0.001146 0.000434
2 N 3.575135 1.863293 3.885933 0.000576 0.000734 0.000013
3 O 4.459025 3.909012 3.206662 -0.000861 -0.000723 -0.000745
4 C 1.591406 0.699508 2.344050 0.001239 0.000642 -0.000576
5 C 0.625316 -1.607820 3.096684 -0.000910 0.000172 0.000249
6 C -1.637854 -2.632152 1.834191 0.002433 -0.000035 0.000796
7 O -4.055440 -1.961459 3.205339 -0.000503 0.001255 0.000627
8 C -1.691912 -1.806938 -0.842074 -0.000476 -0.000970 0.000561
9 O -3.094597 -3.231062 -2.525646 0.000098 0.000410 -0.000303
10 C -1.730700 -5.232957 -3.703187 0.000481 -0.000411 -0.000012
11 C -0.681076 0.520055 -1.486707 -0.000117 0.001676 -0.000454
12 C 0.863566 1.942079 0.128703 -0.000076 0.000140 -0.000312
13 H 1.545383 3.782927 -0.377776 -0.000125 -0.000263 0.000002
14 N -1.134297 1.585321 -3.999218 -0.000117 0.000976 0.000756
15 O -1.765249 3.817503 -4.125993 -0.000155 -0.002019 -0.000027
16 O -0.838943 0.232390 -5.864531 0.000257 0.000878 -0.000274
17 H 1.400943 -2.558682 4.721080 -0.000365 0.000006 0.000404
18 H -1.741990 -4.687311 1.941894 -0.000646 -0.000007 -0.000881
19 H -4.103669 -0.144784 3.237136 0.000156 -0.001055 -0.000445
20 H -3.087909 -6.270162 -4.852429 0.000023 -0.000089 0.000241
21 H -0.923908 -6.515426 -2.295935 -0.000145 -0.000177 -0.000073
22 H -0.231734 -4.485259 -4.904233 -0.000260 0.000005 0.000017
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.77 |
----------------------------------------
| WALL | 0.01 | 19.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -831.89920743 -1.6D-04 0.00190 0.00038 0.02155 0.07862 2213.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23348 0.00075
2 Stretch 2 3 1.23284 -0.00074
3 Stretch 2 4 1.46526 -0.00121
4 Stretch 4 5 1.38231 0.00018
5 Stretch 4 12 1.39822 0.00020
6 Stretch 5 6 1.47460 -0.00094
7 Stretch 5 17 1.07729 0.00018
8 Stretch 6 7 1.51298 0.00043
9 Stretch 6 8 1.48229 -0.00014
10 Stretch 6 18 1.09043 -0.00001
11 Stretch 7 19 0.96183 -0.00107
12 Stretch 8 9 1.38297 0.00012
13 Stretch 8 11 1.38522 0.00098
14 Stretch 9 10 1.42529 0.00048
15 Stretch 10 20 1.08946 -0.00010
16 Stretch 10 21 1.09426 0.00000
17 Stretch 10 22 1.09073 -0.00020
18 Stretch 11 12 1.40183 -0.00043
19 Stretch 11 14 1.46391 -0.00047
20 Stretch 12 13 1.07282 -0.00028
21 Stretch 14 15 1.22933 -0.00190
22 Stretch 14 16 1.22936 -0.00026
23 Bend 1 2 3 122.82267 0.00091
24 Bend 1 2 4 118.58882 -0.00044
25 Bend 2 4 5 118.40935 -0.00061
26 Bend 2 4 12 117.81214 0.00041
27 Bend 3 2 4 118.58832 -0.00047
28 Bend 4 5 6 119.63839 0.00014
29 Bend 4 5 17 120.10304 0.00004
30 Bend 4 12 11 114.80008 -0.00016
31 Bend 4 12 13 122.94474 0.00014
32 Bend 5 4 12 123.71629 0.00020
33 Bend 5 6 7 112.53434 -0.00011
34 Bend 5 6 8 109.89186 0.00029
35 Bend 5 6 18 112.58066 0.00020
36 Bend 6 5 17 119.95017 -0.00017
37 Bend 6 7 19 105.38406 -0.00031
38 Bend 6 8 9 117.73004 -0.00016
39 Bend 6 8 11 119.32207 -0.00013
40 Bend 7 6 8 111.88635 -0.00021
41 Bend 7 6 18 99.56468 0.00009
42 Bend 8 6 18 110.04658 -0.00031
43 Bend 8 9 10 114.51129 0.00014
44 Bend 8 11 12 123.51686 -0.00030
45 Bend 8 11 14 120.17943 0.00034
46 Bend 9 8 11 122.21031 0.00028
47 Bend 9 10 20 106.53948 -0.00005
48 Bend 9 10 21 111.16213 0.00009
49 Bend 9 10 22 110.69511 -0.00002
50 Bend 11 12 13 122.08484 0.00002
51 Bend 11 14 15 117.64960 -0.00017
52 Bend 11 14 16 118.95697 0.00056
53 Bend 12 11 14 116.27358 -0.00004
54 Bend 15 14 16 123.38679 -0.00038
55 Bend 20 10 21 108.94384 -0.00014
56 Bend 20 10 22 109.68804 0.00003
57 Bend 21 10 22 109.74216 0.00009
58 Torsion 1 2 4 5 -0.55961 0.00004
59 Torsion 1 2 4 12 -177.79889 -0.00008
60 Torsion 2 4 5 6 170.21195 0.00012
61 Torsion 2 4 5 17 -3.40826 0.00009
62 Torsion 2 4 12 11 168.65240 -0.00005
63 Torsion 2 4 12 13 -6.68912 -0.00010
64 Torsion 3 2 4 5 179.28440 -0.00002
65 Torsion 3 2 4 12 2.04512 -0.00014
66 Torsion 4 5 6 7 -93.86949 0.00002
67 Torsion 4 5 6 8 31.53308 -0.00011
68 Torsion 4 5 6 18 154.57637 -0.00016
69 Torsion 4 12 11 8 7.83796 -0.00018
70 Torsion 4 12 11 14 -170.16407 -0.00023
71 Torsion 5 4 12 11 -8.42818 -0.00015
72 Torsion 5 4 12 13 176.23030 -0.00019
73 Torsion 5 6 7 19 59.24130 0.00006
74 Torsion 5 6 8 9 157.64003 -0.00000
75 Torsion 5 6 8 11 -31.97782 -0.00006
76 Torsion 6 5 4 12 -12.72378 0.00025
77 Torsion 6 8 9 10 -89.71024 0.00022
78 Torsion 6 8 11 12 13.72728 0.00008
79 Torsion 6 8 11 14 -168.34522 0.00013
80 Torsion 7 6 5 17 79.76059 0.00006
81 Torsion 7 6 8 9 -76.58767 -0.00008
82 Torsion 7 6 8 11 93.79448 -0.00014
83 Torsion 8 6 5 17 -154.83684 -0.00007
84 Torsion 8 6 7 19 -65.06828 -0.00008
85 Torsion 8 9 10 20 175.76370 -0.00011
86 Torsion 8 9 10 21 57.20222 0.00004
87 Torsion 8 9 10 22 -65.03593 -0.00011
88 Torsion 8 11 12 13 -176.77607 -0.00012
89 Torsion 8 11 14 15 133.74119 -0.00040
90 Torsion 8 11 14 16 -47.16442 -0.00029
91 Torsion 9 8 6 18 33.11871 -0.00025
92 Torsion 9 8 11 12 -176.33901 -0.00003
93 Torsion 9 8 11 14 1.58849 0.00002
94 Torsion 10 9 8 11 100.20361 0.00032
95 Torsion 11 8 6 18 -156.49914 -0.00031
96 Torsion 12 4 5 17 173.65601 0.00022
97 Torsion 12 11 14 15 -48.18572 -0.00036
98 Torsion 12 11 14 16 130.90867 -0.00025
99 Torsion 13 12 11 14 5.22189 -0.00018
100 Torsion 17 5 6 18 -31.79355 -0.00011
101 Torsion 18 6 7 19 178.68049 0.00031
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.45684E-07
Largest S eigenvalue : 6.51890E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.46D-07 1.51D-06 2.10D-06 5.72D-06 6.52D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2116.0
Time prior to 1st pass: 2116.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8986990648 -1.86D+03 1.79D-04 3.85D-03 2125.8
d= 0,ls=0.0,diis 2 -831.8992756214 -5.77D-04 2.77D-05 5.81D-05 2135.5
d= 0,ls=0.0,diis 3 -831.8992784768 -2.86D-06 1.55D-05 6.65D-05 2145.3
d= 0,ls=0.0,diis 4 -831.8992800375 -1.56D-06 8.13D-06 5.03D-05 2155.1
d= 0,ls=0.0,diis 5 -831.8992846309 -4.59D-06 2.17D-06 2.40D-06 2164.9
d= 0,ls=0.0,diis 6 -831.8992848374 -2.07D-07 9.30D-07 2.65D-07 2174.6
Total DFT energy = -831.899284837449
One electron energy = -3195.503068440476
Coulomb energy = 1441.267936099481
Exchange-Corr. energy = -106.108025725020
Nuclear repulsion energy = 1028.443873228566
Numeric. integr. density = 112.000060634675
Total iterative time = 58.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004180D+01
MO Center= 3.3D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.111253D+00
MO Center= -6.4D-01, 9.4D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389653 14 N s 422 0.269862 16 O s
393 0.266772 15 O s 368 0.165786 14 N s
426 0.157358 16 O s 397 0.152780 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102269D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390577 2 N s 6 0.267509 1 O s
64 0.267607 3 O s 10 0.157041 1 O s
68 0.156335 3 O s 39 0.150571 2 N s
Vector 18 Occ=2.000000D+00 E=-9.399257D-01
MO Center= -1.0D+00, -3.0D-01, -1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.345379 9 O s 393 -0.267546 15 O s
422 0.249026 16 O s 242 0.220636 9 O s
397 -0.182998 15 O s 426 0.162192 16 O s
Vector 19 Occ=2.000000D+00 E=-9.331482D-01
MO Center= -1.0D+00, -4.3D-01, -1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.360763 9 O s 422 -0.260438 16 O s
393 0.241911 15 O s 242 0.232848 9 O s
426 -0.188950 16 O s 397 0.168513 15 O s
Vector 20 Occ=2.000000D+00 E=-9.267785D-01
MO Center= 2.2D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357514 1 O s 64 -0.357310 3 O s
10 0.264953 1 O s 68 -0.264766 3 O s
37 -0.160265 2 N py
Vector 21 Occ=2.000000D+00 E=-8.689284D-01
MO Center= -1.9D+00, -9.3D-01, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.502866 7 O s 184 0.348539 7 O s
176 -0.170706 7 O s 151 0.168012 6 C s
Vector 22 Occ=2.000000D+00 E=-7.491709D-01
MO Center= 1.1D-01, 2.0D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.253592 11 C s 93 0.239896 4 C s
325 0.212415 12 C s
Vector 23 Occ=2.000000D+00 E=-6.942305D-01
MO Center= 3.5D-01, 4.0D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249976 4 C s 296 -0.240985 11 C s
372 0.156568 14 N s
Vector 24 Occ=2.000000D+00 E=-6.432458D-01
MO Center= -4.2D-01, -6.5D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.268002 6 C s 209 0.204029 8 C s
122 0.164459 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000927D-01
MO Center= -4.3D-01, -1.6D+00, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.354204 10 C s
Vector 26 Occ=2.000000D+00 E=-5.762028D-01
MO Center= 8.8D-02, 3.6D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286709 12 C s 364 -0.221528 14 N s
Vector 27 Occ=2.000000D+00 E=-5.366375D-01
MO Center= 4.0D-02, -7.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.214822 5 C s 209 -0.206457 8 C s
267 -0.196855 10 C s 35 -0.193741 2 N s
238 0.163915 9 O s
Vector 28 Occ=2.000000D+00 E=-5.013929D-01
MO Center= -4.5D-01, -4.1D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248479 6 C s 325 0.170105 12 C s
Vector 29 Occ=2.000000D+00 E=-4.601732D-01
MO Center= -5.5D-04, 5.0D-01, -9.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.217498 16 O s 422 -0.202298 16 O s
364 0.198700 14 N s 397 -0.174597 15 O s
393 -0.168109 15 O s
Vector 30 Occ=2.000000D+00 E=-4.453748D-01
MO Center= 9.9D-01, 7.5D-01, 7.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.197362 1 O s 68 0.184151 3 O s
6 0.180912 1 O s 35 -0.167118 2 N s
64 0.167853 3 O s
Vector 31 Occ=2.000000D+00 E=-4.191583D-01
MO Center= -5.1D-01, 3.8D-01, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.262429 14 N px 361 0.173119 14 N px
369 0.164591 14 N px 220 0.159843 8 C pz
Vector 32 Occ=2.000000D+00 E=-4.090209D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228928 2 N px 38 -0.185220 2 N pz
37 -0.151768 2 N py 32 0.150196 2 N px
Vector 33 Occ=2.000000D+00 E=-4.042667D-01
MO Center= -6.0D-01, 2.5D-01, -1.9D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.196901 15 O s 426 -0.195507 16 O s
395 0.168064 15 O py 393 0.159288 15 O s
422 -0.159114 16 O s 425 0.155254 16 O pz
Vector 34 Occ=2.000000D+00 E=-4.026071D-01
MO Center= -1.0D-01, 4.8D-02, -7.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.145244 15 O s 366 0.142596 14 N py
68 0.134443 3 O s
Vector 35 Occ=2.000000D+00 E=-3.933222D-01
MO Center= 1.6D+00, 9.7D-01, 1.5D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.235082 1 O s 68 -0.210220 3 O s
6 0.188274 1 O s 9 0.174461 1 O pz
37 0.167621 2 N py 64 -0.167856 3 O s
38 -0.160780 2 N pz 66 -0.161366 3 O py
Vector 36 Occ=2.000000D+00 E=-3.829395D-01
MO Center= -2.4D-03, -2.8D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.184673 4 C s
Vector 37 Occ=2.000000D+00 E=-3.662471D-01
MO Center= -1.1D+00, -6.8D-01, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.210328 7 O py
Vector 38 Occ=2.000000D+00 E=-3.541208D-01
MO Center= -6.5D-01, -1.3D+00, -6.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.168141 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494031D-01
MO Center= -8.9D-01, -1.6D+00, -9.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.186712 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.200401D-01
MO Center= -3.4D-01, -1.1D+00, -6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 0.135717 22 H s 269 0.132393 10 C py
328 -0.123600 12 C pz
Vector 41 Occ=2.000000D+00 E=-3.060404D-01
MO Center= -8.8D-01, -1.3D+00, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184402 6 C py 181 0.165606 7 O px
Vector 42 Occ=2.000000D+00 E=-3.014712D-01
MO Center= -1.6D-01, -2.6D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.148502 12 C py 209 0.133709 8 C s
Vector 43 Occ=2.000000D+00 E=-2.636504D-01
MO Center= -2.3D-02, -5.6D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.169887 17 H s 125 0.165604 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.447866D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.233095 9 O px 243 0.203067 9 O px
235 0.160770 9 O px 477 0.156274 20 H s
268 -0.155217 10 C px
Vector 45 Occ=2.000000D+00 E=-2.353947D-01
MO Center= -1.0D+00, -9.0D-01, 9.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.184951 7 O py 184 -0.178382 7 O s
Vector 46 Occ=2.000000D+00 E=-2.193910D-01
MO Center= -4.1D-01, 1.1D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.138999 12 C px 396 -0.126786 15 O pz
297 0.125424 11 C px
Vector 47 Occ=2.000000D+00 E=-2.037680D-01
MO Center= -6.2D-01, 7.7D-01, -2.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.254609 15 O px 398 0.228878 15 O px
423 -0.208411 16 O px 427 -0.189109 16 O px
390 0.175629 15 O px
Vector 48 Occ=2.000000D+00 E=-1.991398D-01
MO Center= -3.1D-01, 6.9D-01, -1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.221552 16 O px 372 0.214928 14 N s
427 -0.203649 16 O px 307 0.187811 11 C pz
425 -0.159894 16 O pz 394 0.155592 15 O px
396 -0.152534 15 O pz 419 -0.152685 16 O px
Vector 49 Occ=2.000000D+00 E=-1.949161D-01
MO Center= 2.3D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.239334 3 O px 69 0.218373 3 O px
7 -0.200753 1 O px 11 -0.183414 1 O px
9 0.177134 1 O pz 61 0.164694 3 O px
13 0.159326 1 O pz 8 0.157193 1 O py
67 -0.151368 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.924734D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.195733 3 O pz 7 0.188605 1 O px
71 0.187702 3 O pz 11 0.170743 1 O px
43 0.165585 2 N s 65 0.154539 3 O px
Vector 51 Occ=2.000000D+00 E=-1.834833D-01
MO Center= -4.7D-01, 6.7D-01, -1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.264370 15 O pz 400 0.249340 15 O pz
424 0.248395 16 O py 428 0.221039 16 O py
392 0.182825 15 O pz 420 0.173594 16 O py
Vector 52 Occ=2.000000D+00 E=-1.725255D-01
MO Center= -1.3D+00, -1.0D+00, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.211978 8 C py 162 0.209058 6 C pz
183 0.199117 7 O pz 187 0.187490 7 O pz
241 0.171895 9 O pz 132 0.165694 5 C py
245 0.163463 9 O pz 181 0.160486 7 O px
217 0.156256 8 C s 131 0.155078 5 C px
Vector 53 Occ=2.000000D+00 E=-1.718571D-01
MO Center= 1.9D+00, 9.8D-01, 2.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.257453 3 O pz 8 0.254670 1 O py
71 -0.236211 3 O pz 12 0.231220 1 O py
7 0.179857 1 O px 63 -0.179171 3 O pz
4 0.177980 1 O py 131 -0.177285 5 C px
11 0.173322 1 O px 65 -0.155756 3 O px
Vector 54 Occ=2.000000D+00 E=-1.460206D-01
MO Center= -1.3D+00, -1.1D+00, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.234627 7 O pz 187 0.229300 7 O pz
241 -0.199279 9 O pz 245 -0.198401 9 O pz
179 0.163602 7 O pz 219 -0.152501 8 C py
Vector 55 Occ=2.000000D+00 E=-1.302202D-01
MO Center= -1.9D-01, -6.7D-02, 1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.174658 11 C px
Vector 56 Occ=2.000000D+00 E=-4.836917D-02
MO Center= -2.1D-01, -3.7D-01, 5.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.181300 8 C px 330 -0.181708 12 C px
214 0.178542 8 C px 326 -0.176370 12 C px
219 -0.158206 8 C py
Vector 57 Occ=0.000000D+00 E= 3.341306D-02
MO Center= 1.6D+00, 8.1D-01, 1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.258353 2 N px 161 -0.241395 6 C py
220 -0.235345 8 C pz 36 0.222574 2 N px
307 0.202752 11 C pz 42 -0.199809 2 N pz
41 -0.176853 2 N py 69 -0.173513 3 O px
38 -0.171570 2 N pz 11 -0.167133 1 O px
Vector 58 Occ=0.000000D+00 E= 3.611149D-02
MO Center= -5.9D-01, 7.2D-01, -2.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.390419 14 N px 365 0.331256 14 N px
220 -0.285339 8 C pz 427 -0.257831 16 O px
398 -0.253589 15 O px 352 -0.247348 13 H s
373 0.232756 14 N px 423 -0.226023 16 O px
394 -0.223150 15 O px 361 0.220833 14 N px
Vector 59 Occ=0.000000D+00 E= 8.256184D-02
MO Center= -7.4D-01, -4.2D+00, -2.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.201152 10 C s 479 -2.060064 20 H s
489 -1.712486 21 H s 220 1.541484 8 C pz
219 1.380652 8 C py 499 -1.239078 22 H s
161 -1.152481 6 C py 459 -1.010543 18 H s
271 0.884904 10 C s 246 -0.818841 9 O s
Vector 60 Occ=0.000000D+00 E= 1.037161D-01
MO Center= -3.2D-01, -2.2D+00, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.673287 17 H s 133 -2.690256 5 C pz
479 -2.447752 20 H s 459 2.426643 18 H s
161 2.005409 6 C py 131 -1.879016 5 C px
102 1.780559 4 C px 275 1.713900 10 C s
43 -1.473371 2 N s 217 -1.320905 8 C s
Vector 61 Occ=0.000000D+00 E= 1.104357D-01
MO Center= -1.4D+00, -3.6D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.041057 13 H s 161 -2.698267 6 C py
335 -2.303803 12 C py 479 2.311739 20 H s
489 -2.216868 21 H s 459 -2.155191 18 H s
469 1.775666 19 H s 133 1.275776 5 C pz
449 -1.055133 17 H s 160 1.047111 6 C px
Vector 62 Occ=0.000000D+00 E= 1.169002D-01
MO Center= -2.6D-01, -2.0D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.436746 10 C s 219 3.715620 8 C py
459 3.582568 18 H s 352 -3.479548 13 H s
335 3.417348 12 C py 499 -3.377569 22 H s
217 -3.267059 8 C s 479 3.278397 20 H s
162 -2.506747 6 C pz 103 -2.393851 4 C py
Vector 63 Occ=0.000000D+00 E= 1.277761D-01
MO Center= -5.6D-01, 3.7D-01, 1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.490177 13 H s 335 -3.314817 12 C py
275 3.049220 10 C s 220 2.784389 8 C pz
307 -2.628785 11 C pz 479 2.556477 20 H s
469 -2.044457 19 H s 489 -2.022892 21 H s
333 -1.951625 12 C s 459 1.750096 18 H s
Vector 64 Occ=0.000000D+00 E= 1.299028D-01
MO Center= 6.0D-01, -1.8D+00, 1.4D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.630133 17 H s 133 -5.558048 5 C pz
131 -4.597089 5 C px 459 -4.380246 18 H s
352 -3.928573 13 H s 161 -3.802286 6 C py
335 3.336189 12 C py 219 2.988312 8 C py
217 -2.380047 8 C s 104 2.225334 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.370751D-01
MO Center= 4.3D-02, -5.0D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 -1.989766 21 H s 499 1.993387 22 H s
459 1.876172 18 H s 352 -1.630190 13 H s
335 1.329571 12 C py 220 0.959090 8 C pz
278 0.944827 10 C pz 161 0.917847 6 C py
479 0.839046 20 H s 219 0.765505 8 C py
Vector 66 Occ=0.000000D+00 E= 1.400956D-01
MO Center= -1.7D-01, -1.5D+00, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.216982 18 H s 161 3.918061 6 C py
499 2.940692 22 H s 307 -2.813963 11 C pz
104 -2.649922 4 C pz 489 -2.573475 21 H s
275 2.038877 10 C s 372 -1.910978 14 N s
160 1.671273 6 C px 449 -1.675429 17 H s
Vector 67 Occ=0.000000D+00 E= 1.486505D-01
MO Center= 1.1D-02, -2.0D+00, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.228556 18 H s 219 -4.810810 8 C py
43 4.462394 2 N s 104 -3.822275 4 C pz
217 3.437748 8 C s 130 -3.399884 5 C s
489 -3.378862 21 H s 131 3.217997 5 C px
101 -3.198983 4 C s 275 -2.896197 10 C s
Vector 68 Occ=0.000000D+00 E= 1.629470D-01
MO Center= 2.2D-01, -1.7D-03, 3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.271231 2 N s 459 -5.097364 18 H s
102 -4.219832 4 C px 104 -4.076460 4 C pz
161 -3.859396 6 C py 449 3.576479 17 H s
307 -3.467392 11 C pz 489 3.338101 21 H s
499 -2.267894 22 H s 372 -2.118253 14 N s
Vector 69 Occ=0.000000D+00 E= 1.795621D-01
MO Center= -6.5D-02, -1.7D+00, 3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.215044 18 H s 489 -3.194316 21 H s
161 3.027007 6 C py 449 -2.975882 17 H s
479 2.981261 20 H s 160 2.542140 6 C px
276 2.537594 10 C px 131 2.483458 5 C px
499 -2.166261 22 H s 335 -1.996979 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811801D-01
MO Center= -1.8D-01, -9.9D-01, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.449063 14 N s 307 3.973681 11 C pz
161 -3.475610 6 C py 479 -2.412220 20 H s
489 2.268161 21 H s 278 -2.214281 10 C pz
449 -2.114452 17 H s 160 2.103393 6 C px
188 1.971279 7 O s 306 -1.980920 11 C py
Vector 71 Occ=0.000000D+00 E= 1.872523D-01
MO Center= 4.4D-02, 2.2D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.258059 11 C pz 459 -5.410292 18 H s
161 -5.340376 6 C py 372 5.204307 14 N s
217 -4.871736 8 C s 103 -4.085130 4 C py
352 3.802615 13 H s 219 3.736563 8 C py
304 -3.318147 11 C s 159 -2.932401 6 C s
Vector 72 Occ=0.000000D+00 E= 1.903555D-01
MO Center= -2.3D-01, -1.1D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.976227 10 C s 161 -5.189636 6 C py
459 -4.634375 18 H s 220 4.440598 8 C pz
219 3.376776 8 C py 102 -2.570362 4 C px
306 -2.460703 11 C py 132 2.277730 5 C py
130 -2.191481 5 C s 278 2.166463 10 C pz
Vector 73 Occ=0.000000D+00 E= 1.972983D-01
MO Center= -6.6D-01, 5.8D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.262313 2 N s 275 -4.976389 10 C s
220 -4.768794 8 C pz 307 4.614825 11 C pz
372 4.349612 14 N s 72 -2.917167 3 O s
102 -2.626097 4 C px 103 -2.423828 4 C py
217 -2.425526 8 C s 304 -2.282082 11 C s
Vector 74 Occ=0.000000D+00 E= 2.001307D-01
MO Center= -7.1D-01, -8.9D-01, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.377839 10 C s 220 8.575232 8 C pz
219 5.325699 8 C py 459 -5.290135 18 H s
161 -4.418974 6 C py 277 3.972723 10 C py
499 -3.635904 22 H s 131 3.027045 5 C px
372 2.188417 14 N s 352 -1.932249 13 H s
Vector 75 Occ=0.000000D+00 E= 2.010343D-01
MO Center= -5.3D-01, -2.4D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.661567 10 C s 161 -5.872220 6 C py
489 -4.682579 21 H s 43 4.646080 2 N s
219 4.574822 8 C py 103 -4.441214 4 C py
130 4.360849 5 C s 217 -4.215675 8 C s
162 -4.016777 6 C pz 459 -3.816215 18 H s
Vector 76 Occ=0.000000D+00 E= 2.111692D-01
MO Center= -5.1D-01, -1.2D+00, 1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.004396 6 C pz 217 6.981198 8 C s
131 4.326019 5 C px 459 -4.331102 18 H s
159 3.867351 6 C s 306 -3.598557 11 C py
275 -3.511661 10 C s 132 3.061938 5 C py
336 -2.885746 12 C pz 489 2.891784 21 H s
Vector 77 Occ=0.000000D+00 E= 2.145726D-01
MO Center= -5.6D-01, -1.9D+00, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.628825 10 C s 372 -5.959595 14 N s
479 -5.280250 20 H s 307 -4.713512 11 C pz
161 4.526935 6 C py 401 4.443140 15 O s
219 -3.761073 8 C py 217 3.327700 8 C s
449 3.332506 17 H s 278 -3.278413 10 C pz
Vector 78 Occ=0.000000D+00 E= 2.190304D-01
MO Center= -2.6D-01, -2.4D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.814505 10 C s 401 -4.812060 15 O s
499 -3.567711 22 H s 132 3.364033 5 C py
334 -3.170715 12 C px 374 3.076436 14 N py
102 2.948012 4 C px 162 2.946389 6 C pz
305 2.651122 11 C px 430 2.535426 16 O s
Vector 79 Occ=0.000000D+00 E= 2.233447D-01
MO Center= -4.2D-01, -5.2D-01, 4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.929062 14 N s 307 7.862328 11 C pz
104 7.150199 4 C pz 43 -7.048001 2 N s
160 -5.756483 6 C px 220 -5.616678 8 C pz
219 -4.650298 8 C py 275 -4.495414 10 C s
336 -3.671879 12 C pz 401 -3.316372 15 O s
Vector 80 Occ=0.000000D+00 E= 2.287626D-01
MO Center= 4.6D-01, -4.7D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.225869 8 C py 217 -10.532127 8 C s
275 10.499104 10 C s 335 8.748920 12 C py
131 -8.682677 5 C px 162 -7.160586 6 C pz
103 -6.819877 4 C py 352 -6.472653 13 H s
305 6.349787 11 C px 133 -6.202754 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.329647D-01
MO Center= 8.9D-02, -8.4D-01, 3.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.115948 10 C s 217 7.623609 8 C s
132 6.889116 5 C py 220 6.484586 8 C pz
131 5.763566 5 C px 219 -5.564813 8 C py
104 -5.427569 4 C pz 43 5.037750 2 N s
130 -4.995436 5 C s 14 -4.825453 1 O s
Vector 82 Occ=0.000000D+00 E= 2.379250D-01
MO Center= 3.9D-01, 7.5D-01, -7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.929529 12 C py 352 -6.312210 13 H s
43 -4.632073 2 N s 220 -4.342695 8 C pz
275 -4.362868 10 C s 499 3.598880 22 H s
102 3.424116 4 C px 430 3.097153 16 O s
131 -2.829919 5 C px 479 -2.596158 20 H s
Vector 83 Occ=0.000000D+00 E= 2.397419D-01
MO Center= -2.0D-01, -2.3D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.452714 2 N s 218 6.686793 8 C px
161 5.741249 6 C py 104 -4.784959 4 C pz
305 -4.706541 11 C px 131 4.610056 5 C px
335 4.601018 12 C py 352 -4.325503 13 H s
102 -4.230697 4 C px 72 -4.031553 3 O s
Vector 84 Occ=0.000000D+00 E= 2.439344D-01
MO Center= -2.2D-01, -1.0D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.818937 10 C s 217 6.741377 8 C s
449 -6.387303 17 H s 459 5.775023 18 H s
103 4.943492 4 C py 219 -4.665590 8 C py
131 4.566095 5 C px 161 4.585617 6 C py
306 -4.522357 11 C py 133 4.414134 5 C pz
Vector 85 Occ=0.000000D+00 E= 2.506843D-01
MO Center= -8.2D-01, -6.3D-01, -4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.338231 6 C pz 160 8.091166 6 C px
130 -7.630829 5 C s 219 -6.318594 8 C py
335 -6.266131 12 C py 103 6.073836 4 C py
217 5.928219 8 C s 218 -5.068198 8 C px
131 5.035724 5 C px 101 -4.899812 4 C s
Vector 86 Occ=0.000000D+00 E= 2.533171D-01
MO Center= 1.2D-01, -1.8D+00, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.875431 5 C pz 449 -9.879869 17 H s
459 8.186141 18 H s 43 6.860696 2 N s
275 6.137961 10 C s 104 -5.941769 4 C pz
161 5.790230 6 C py 131 5.473265 5 C px
220 3.191023 8 C pz 336 3.097540 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.591961D-01
MO Center= 1.2D-01, -2.3D-01, 9.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.666277 6 C pz 217 9.877502 8 C s
131 9.446106 5 C px 220 9.408073 8 C pz
130 -7.342563 5 C s 104 -6.323633 4 C pz
101 -6.289119 4 C s 159 6.175336 6 C s
459 -5.743324 18 H s 103 5.496081 4 C py
Vector 88 Occ=0.000000D+00 E= 2.677697D-01
MO Center= -3.4D-01, -5.3D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.395839 14 N s 218 -6.733717 8 C px
102 6.306750 4 C px 459 6.245793 18 H s
160 6.103062 6 C px 307 6.008401 11 C pz
430 -5.803331 16 O s 305 5.205374 11 C px
489 -5.231113 21 H s 161 4.867599 6 C py
Vector 89 Occ=0.000000D+00 E= 2.688469D-01
MO Center= -2.0D-01, -6.3D-02, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.509146 5 C px 305 -8.634026 11 C px
162 8.576853 6 C pz 132 7.231365 5 C py
102 -6.498672 4 C px 217 6.499792 8 C s
130 -5.757579 5 C s 101 -5.568818 4 C s
160 4.790444 6 C px 219 -4.683615 8 C py
Vector 90 Occ=0.000000D+00 E= 2.755995D-01
MO Center= -2.5D-01, -5.4D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.830860 6 C pz 336 -8.417844 12 C pz
307 8.228781 11 C pz 131 6.052494 5 C px
459 -4.548224 18 H s 133 -4.511295 5 C pz
132 4.163481 5 C py 217 4.097545 8 C s
161 -3.842219 6 C py 220 -3.531596 8 C pz
Vector 91 Occ=0.000000D+00 E= 2.823265D-01
MO Center= 2.5D-02, -1.3D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 10.382755 4 C pz 43 -9.411905 2 N s
307 8.098582 11 C pz 220 -7.662877 8 C pz
131 -5.991258 5 C px 161 -5.776475 6 C py
217 -5.781566 8 C s 14 5.646117 1 O s
133 -5.360490 5 C pz 372 5.342836 14 N s
Vector 92 Occ=0.000000D+00 E= 2.868048D-01
MO Center= 4.2D-01, 2.8D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.725106 14 N s 220 -14.622430 8 C pz
132 -14.032900 5 C py 307 13.891033 11 C pz
217 -13.278677 8 C s 131 -12.832804 5 C px
162 -12.130567 6 C pz 160 -9.706921 6 C px
101 8.505957 4 C s 159 -8.390594 6 C s
Vector 93 Occ=0.000000D+00 E= 2.888177D-01
MO Center= 5.9D-02, 7.7D-02, 9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.233413 8 C s 131 17.965022 5 C px
162 16.743388 6 C pz 132 15.872553 5 C py
130 -14.903607 5 C s 160 14.755122 6 C px
220 14.286559 8 C pz 104 -13.851781 4 C pz
219 -13.364660 8 C py 101 -12.971898 4 C s
Vector 94 Occ=0.000000D+00 E= 2.907523D-01
MO Center= 2.8D-02, 2.2D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.992938 2 N s 104 -8.984686 4 C pz
306 -8.873515 11 C py 102 -7.950662 4 C px
220 7.254932 8 C pz 132 5.862996 5 C py
131 5.540277 5 C px 374 5.489312 14 N py
161 -5.354887 6 C py 160 5.185100 6 C px
Vector 95 Occ=0.000000D+00 E= 2.940891D-01
MO Center= -2.5D-01, -3.1D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.459410 11 C pz 103 -11.030151 4 C py
161 -10.767490 6 C py 219 10.094408 8 C py
372 9.649970 14 N s 220 -9.058222 8 C pz
217 -8.885499 8 C s 72 -6.749903 3 O s
45 6.499903 2 N py 162 -6.399544 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.014691D-01
MO Center= 7.8D-02, -4.9D-02, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.033409 2 N s 220 -11.229703 8 C pz
102 -9.313421 4 C px 219 -8.719219 8 C py
275 -7.022276 10 C s 306 6.945855 11 C py
14 -6.692596 1 O s 104 -6.641219 4 C pz
217 -5.778419 8 C s 103 -5.414008 4 C py
Vector 97 Occ=0.000000D+00 E= 3.071853D-01
MO Center= 3.7D-02, -2.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.006106 5 C px 162 12.862465 6 C pz
217 12.028996 8 C s 219 -12.007808 8 C py
130 -9.461504 5 C s 372 9.069947 14 N s
101 -8.272972 4 C s 132 8.164547 5 C py
104 -7.354314 4 C pz 336 -7.279936 12 C pz
Vector 98 Occ=0.000000D+00 E= 3.136097D-01
MO Center= 2.4D-01, -5.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.435708 14 N s 307 10.764686 11 C pz
219 6.647397 8 C py 306 -6.504086 11 C py
275 6.098383 10 C s 161 -5.698233 6 C py
401 -3.924427 15 O s 336 -3.853195 12 C pz
159 -3.605814 6 C s 130 -2.923613 5 C s
Vector 99 Occ=0.000000D+00 E= 3.233524D-01
MO Center= 4.0D-01, 2.2D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.009155 2 N s 162 6.343926 6 C pz
104 -5.274547 4 C pz 130 -4.936806 5 C s
132 4.750859 5 C py 160 4.444348 6 C px
217 4.044302 8 C s 218 -4.040074 8 C px
97 -3.885202 4 C s 459 -3.789931 18 H s
Vector 100 Occ=0.000000D+00 E= 3.317759D-01
MO Center= -6.5D-01, -7.7D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.387102 10 C s 307 -10.270397 11 C pz
219 8.862945 8 C py 220 8.808921 8 C pz
372 -8.020659 14 N s 336 6.737590 12 C pz
430 4.965540 16 O s 162 -4.710876 6 C pz
459 -4.675800 18 H s 217 -4.354698 8 C s
Vector 101 Occ=0.000000D+00 E= 3.355948D-01
MO Center= 5.8D-01, 5.4D-01, 8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.332960 2 N s 217 -8.660481 8 C s
372 -8.088361 14 N s 103 -7.819204 4 C py
102 -7.262394 4 C px 219 5.486943 8 C py
160 -5.442360 6 C px 336 5.132864 12 C pz
104 -5.076791 4 C pz 307 -4.860939 11 C pz
Vector 102 Occ=0.000000D+00 E= 3.387153D-01
MO Center= 4.7D-01, -5.3D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.261900 8 C s 219 -19.262730 8 C py
162 15.910547 6 C pz 131 15.124397 5 C px
103 13.314034 4 C py 160 12.618764 6 C px
130 -12.223838 5 C s 101 -10.865484 4 C s
161 10.338845 6 C py 220 10.095752 8 C pz
Vector 103 Occ=0.000000D+00 E= 3.453068D-01
MO Center= -7.7D-01, -7.0D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.021169 14 N s 307 5.379333 11 C pz
43 5.012648 2 N s 401 -4.875943 15 O s
132 -3.927565 5 C py 304 -3.525311 11 C s
131 -3.105456 5 C px 97 -3.059382 4 C s
159 -3.034296 6 C s 217 -3.014113 8 C s
Vector 104 Occ=0.000000D+00 E= 3.516677D-01
MO Center= -4.5D-01, -4.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.585902 11 C pz 275 -8.737632 10 C s
220 -8.137027 8 C pz 104 7.914125 4 C pz
336 -7.042643 12 C pz 306 -4.951202 11 C py
372 4.645547 14 N s 133 -4.577633 5 C pz
305 4.170986 11 C px 43 -3.884565 2 N s
Vector 105 Occ=0.000000D+00 E= 3.620674D-01
MO Center= -3.6D-01, -5.4D-02, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.860412 8 C pz 275 12.601111 10 C s
131 8.669059 5 C px 101 -8.596999 4 C s
307 -8.578758 11 C pz 130 -8.508755 5 C s
132 7.872328 5 C py 162 7.464653 6 C pz
160 7.377965 6 C px 104 -6.966737 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.672175D-01
MO Center= -2.6D-01, 9.7D-02, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.720325 14 N s 131 6.802558 5 C px
104 -6.281825 4 C pz 130 -5.507212 5 C s
217 5.395095 8 C s 305 -4.824819 11 C px
101 -4.706012 4 C s 133 4.574106 5 C pz
132 4.302943 5 C py 220 4.309978 8 C pz
Vector 107 Occ=0.000000D+00 E= 3.710956D-01
MO Center= 2.8D-01, -1.2D-01, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.579547 8 C s 220 14.399746 8 C pz
372 -14.182059 14 N s 131 13.720057 5 C px
132 10.670678 5 C py 162 10.630766 6 C pz
101 -9.599674 4 C s 307 -9.069012 11 C pz
130 -8.383661 5 C s 159 8.388506 6 C s
Vector 108 Occ=0.000000D+00 E= 3.760178D-01
MO Center= 4.0D-01, 1.0D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 8.825047 11 C pz 336 -6.786198 12 C pz
372 5.577875 14 N s 132 -4.659296 5 C py
104 4.259207 4 C pz 133 4.248968 5 C pz
374 -4.154332 14 N py 449 -3.993597 17 H s
334 -3.680840 12 C px 430 -3.253701 16 O s
Vector 109 Occ=0.000000D+00 E= 3.824476D-01
MO Center= 2.6D-01, -6.7D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.573693 5 C px 220 14.776356 8 C pz
217 14.440186 8 C s 162 12.205410 6 C pz
132 11.077913 5 C py 160 9.801917 6 C px
130 -9.599132 5 C s 133 9.393873 5 C pz
101 -9.158607 4 C s 306 -9.052067 11 C py
Vector 110 Occ=0.000000D+00 E= 3.871007D-01
MO Center= -9.3D-02, -2.1D-02, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.399870 10 C s 336 5.907057 12 C pz
218 4.996177 8 C px 307 -4.856018 11 C pz
130 4.252919 5 C s 334 4.256574 12 C px
271 3.943088 10 C s 219 3.894244 8 C py
374 3.893050 14 N py 43 -3.772440 2 N s
Vector 111 Occ=0.000000D+00 E= 3.933061D-01
MO Center= -5.5D-02, -6.3D-01, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.479877 10 C s 219 10.876820 8 C py
217 -10.250465 8 C s 132 -6.883001 5 C py
131 -5.624918 5 C px 162 -5.541644 6 C pz
159 -5.059712 6 C s 130 4.976417 5 C s
101 4.594508 4 C s 305 4.482105 11 C px
Vector 112 Occ=0.000000D+00 E= 3.964295D-01
MO Center= 2.1D-01, 2.5D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.706962 8 C py 275 10.632382 10 C s
161 -8.539890 6 C py 103 -6.401115 4 C py
335 6.148467 12 C py 217 -6.056881 8 C s
43 -5.173129 2 N s 155 5.035045 6 C s
130 4.674517 5 C s 305 4.497490 11 C px
Vector 113 Occ=0.000000D+00 E= 3.973448D-01
MO Center= 1.1D-01, 3.5D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.637819 8 C pz 130 -11.091526 5 C s
275 10.040052 10 C s 101 -8.872352 4 C s
104 -8.667233 4 C pz 162 8.506944 6 C pz
131 7.808856 5 C px 307 -6.725997 11 C pz
132 6.003867 5 C py 217 6.001523 8 C s
Vector 114 Occ=0.000000D+00 E= 4.022163D-01
MO Center= -1.5D-01, -2.4D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.105509 10 C s 220 12.737813 8 C pz
335 -10.042090 12 C py 130 -9.277825 5 C s
162 9.082170 6 C pz 218 -8.724387 8 C px
334 -8.151968 12 C px 160 7.904391 6 C px
161 -7.685354 6 C py 352 7.449363 13 H s
Vector 115 Occ=0.000000D+00 E= 4.147674D-01
MO Center= -8.6D-01, -9.2D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -12.577716 11 C pz 220 12.032131 8 C pz
217 11.583879 8 C s 162 9.034941 6 C pz
160 8.950315 6 C px 103 8.398762 4 C py
104 -7.735734 4 C pz 130 -7.670388 5 C s
101 -7.184858 4 C s 372 -7.071865 14 N s
Vector 116 Occ=0.000000D+00 E= 4.179054D-01
MO Center= 2.4D-01, 2.9D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.370814 11 C pz 104 7.616322 4 C pz
161 -7.451551 6 C py 336 -7.462464 12 C pz
372 5.749278 14 N s 335 5.478131 12 C py
133 -5.149544 5 C pz 220 -5.147299 8 C pz
305 4.546972 11 C px 219 4.386784 8 C py
Vector 117 Occ=0.000000D+00 E= 4.199349D-01
MO Center= -5.3D-01, -3.3D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.240623 6 C py 307 -8.165830 11 C pz
459 7.963558 18 H s 275 6.421987 10 C s
305 6.162834 11 C px 217 -5.566552 8 C s
306 5.289201 11 C py 162 -4.594206 6 C pz
46 -4.370428 2 N pz 14 4.152118 1 O s
Vector 118 Occ=0.000000D+00 E= 4.251030D-01
MO Center= -3.8D-01, -2.3D-01, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.334169 4 C py 307 -9.017177 11 C pz
220 8.941119 8 C pz 372 -8.021621 14 N s
45 -7.458689 2 N py 161 7.440768 6 C py
217 6.185064 8 C s 72 5.147751 3 O s
133 5.060477 5 C pz 335 -5.033038 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336429D-01
MO Center= -1.6D-01, -4.5D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 9.539223 14 N py 133 7.902613 5 C pz
220 -6.866822 8 C pz 449 -6.346273 17 H s
430 6.218469 16 O s 132 -6.139509 5 C py
104 -5.612542 4 C pz 219 -5.324217 8 C py
126 4.930899 5 C s 401 -4.836171 15 O s
Vector 120 Occ=0.000000D+00 E= 4.386636D-01
MO Center= 2.2D-01, 5.0D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.988679 14 N s 373 5.769776 14 N px
131 4.456954 5 C px 305 -4.026884 11 C px
307 -3.715065 11 C pz 162 3.652627 6 C pz
375 3.355856 14 N pz 459 3.352245 18 H s
300 -3.333133 11 C s 213 3.189461 8 C s
Vector 121 Occ=0.000000D+00 E= 4.395513D-01
MO Center= -1.1D-01, -3.7D-01, 8.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.602915 5 C py 220 11.534736 8 C pz
217 9.145821 8 C s 162 8.390208 6 C pz
160 7.522683 6 C px 130 -6.563834 5 C s
104 -5.277046 4 C pz 219 -5.301736 8 C py
101 -5.208693 4 C s 159 5.048135 6 C s
Vector 122 Occ=0.000000D+00 E= 4.456374D-01
MO Center= -5.3D-01, 3.7D-01, -5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.479485 8 C py 335 9.313917 12 C py
306 -8.887970 11 C py 104 8.086139 4 C pz
374 5.977845 14 N py 131 -5.899003 5 C px
46 -5.621739 2 N pz 305 4.878681 11 C px
132 -4.721708 5 C py 162 -4.577774 6 C pz
Vector 123 Occ=0.000000D+00 E= 4.505909D-01
MO Center= -1.7D-01, 1.6D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.293505 11 C pz 336 -6.370698 12 C pz
218 -6.010228 8 C px 104 5.208248 4 C pz
162 4.957390 6 C pz 305 4.918400 11 C px
375 -4.886590 14 N pz 306 -4.754663 11 C py
44 4.476224 2 N px 275 4.373814 10 C s
Vector 124 Occ=0.000000D+00 E= 4.529631D-01
MO Center= -8.4D-01, -3.6D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.288250 8 C pz 372 7.215536 14 N s
275 6.935723 10 C s 160 6.400154 6 C px
430 -6.308820 16 O s 374 -6.179545 14 N py
133 5.925698 5 C pz 104 -5.238848 4 C pz
218 -5.187519 8 C px 401 4.330557 15 O s
Vector 125 Occ=0.000000D+00 E= 4.580224D-01
MO Center= -1.3D+00, -2.1D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.119528 8 C pz 219 5.888562 8 C py
275 5.835424 10 C s 43 5.344469 2 N s
307 -5.259231 11 C pz 218 -5.109474 8 C px
305 4.940031 11 C px 300 -4.532500 11 C s
335 4.376499 12 C py 248 -3.671504 9 O py
Vector 126 Occ=0.000000D+00 E= 4.657690D-01
MO Center= -3.2D-03, -2.9D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.189232 8 C s 220 16.546781 8 C pz
103 14.746938 4 C py 131 13.394262 5 C px
219 -12.586376 8 C py 130 -11.585210 5 C s
162 10.557047 6 C pz 101 -10.501469 4 C s
159 10.085487 6 C s 307 -9.324993 11 C pz
Vector 127 Occ=0.000000D+00 E= 4.688707D-01
MO Center= -8.5D-01, -2.6D-01, -4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.296432 6 C pz 131 8.912988 5 C px
217 8.362639 8 C s 43 -6.423771 2 N s
220 6.172502 8 C pz 372 5.880128 14 N s
430 -5.717905 16 O s 159 5.368174 6 C s
132 5.208577 5 C py 219 -5.090494 8 C py
Vector 128 Occ=0.000000D+00 E= 4.730137D-01
MO Center= 1.2D-01, -6.1D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.234677 11 C pz 336 -9.264967 12 C pz
43 8.064443 2 N s 375 -7.151797 14 N pz
218 4.790411 8 C px 72 -4.575435 3 O s
220 -4.586625 8 C pz 401 4.473051 15 O s
131 4.399483 5 C px 271 4.414097 10 C s
Vector 129 Occ=0.000000D+00 E= 4.768548D-01
MO Center= -3.5D-01, -6.4D-02, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.528021 14 N s 162 9.332562 6 C pz
131 6.893880 5 C px 219 -6.239575 8 C py
217 5.386668 8 C s 43 4.866541 2 N s
188 -4.729696 7 O s 401 -4.626045 15 O s
104 -4.510517 4 C pz 102 -4.043039 4 C px
Vector 130 Occ=0.000000D+00 E= 4.797542D-01
MO Center= 1.2D-02, -1.2D-01, 9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.961695 8 C pz 131 14.997164 5 C px
217 13.393653 8 C s 104 -10.784600 4 C pz
101 -10.137157 4 C s 307 -9.669271 11 C pz
132 9.392897 5 C py 130 -8.970466 5 C s
159 8.253358 6 C s 43 7.613569 2 N s
Vector 131 Occ=0.000000D+00 E= 4.837650D-01
MO Center= 2.0D-01, -5.8D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.526532 14 N s 43 7.831030 2 N s
430 -6.617276 16 O s 155 -5.411602 6 C s
14 -4.967470 1 O s 161 4.800184 6 C py
335 4.772455 12 C py 401 -4.235580 15 O s
46 4.179434 2 N pz 352 -4.196983 13 H s
Vector 132 Occ=0.000000D+00 E= 4.927598D-01
MO Center= -1.3D-01, -4.9D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.889583 5 C pz 131 9.948148 5 C px
160 9.930487 6 C px 372 9.537692 14 N s
459 7.498912 18 H s 217 6.919128 8 C s
132 6.519487 5 C py 401 -6.333194 15 O s
449 -6.304213 17 H s 101 -6.024385 4 C s
Vector 133 Occ=0.000000D+00 E= 4.972686D-01
MO Center= -5.2D-01, -2.7D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.429801 8 C s 160 16.570149 6 C px
372 -16.291991 14 N s 162 15.656629 6 C pz
132 14.800260 5 C py 131 14.084578 5 C px
220 12.700892 8 C pz 218 -11.249975 8 C px
101 -11.058425 4 C s 130 -11.075474 5 C s
Vector 134 Occ=0.000000D+00 E= 5.052141D-01
MO Center= -2.1D-01, 1.6D-01, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.768651 5 C px 103 6.925260 4 C py
104 -6.757317 4 C pz 43 -6.318461 2 N s
188 6.341333 7 O s 72 6.221445 3 O s
305 -6.022404 11 C px 217 5.944696 8 C s
45 -5.912473 2 N py 334 5.832929 12 C px
center of mass
--------------
x = -0.09936845 y = -0.06663861 z = 0.03498188
moments of inertia (a.u.)
------------------
4218.143058695076 -827.778239092285 -1144.059145909290
-827.778239092285 4213.122226952443 -232.671569130544
-1144.059145909290 -232.671569130544 2954.979278436820
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.061945 7.139183 7.139183 -14.216422
1 0 1 0 -0.947575 8.276917 8.276917 -17.501409
1 0 0 1 -0.669352 -1.587438 -1.587438 2.505525
2 2 0 0 -83.656487 -419.716213 -419.716213 755.775939
2 1 1 0 -7.867303 -220.462228 -220.462228 433.057154
2 1 0 1 -9.145999 -292.258187 -292.258187 575.370375
2 0 2 0 -73.655718 -442.929407 -442.929407 812.203097
2 0 1 1 3.246736 -67.415879 -67.415879 138.078495
2 0 0 2 -90.692779 -752.384379 -752.384379 1414.075978
Line search:
step= 1.00 grad=-1.1D-04 hess= 3.4D-05 energy= -831.899285 mode=downhill
new step= 1.65 predicted energy= -831.899299
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.28111378 0.40312259 3.06763233
2 N 7.0000 1.89381618 0.98433744 2.05188975
3 O 8.0000 2.36065563 2.06706475 1.69111205
4 C 6.0000 0.83976957 0.36441773 1.24125336
5 C 6.0000 0.32215743 -0.85167372 1.64115689
6 C 6.0000 -0.88158922 -1.38940744 0.97495131
7 O 8.0000 -2.15493588 -1.02604696 1.70159330
8 C 6.0000 -0.90583764 -0.95909171 -0.44109564
9 O 8.0000 -1.64173215 -1.72196745 -1.33149156
10 C 6.0000 -0.90553506 -2.76402010 -1.96637950
11 C 6.0000 -0.36325524 0.26787876 -0.78661198
12 C 6.0000 0.45726149 1.01893064 0.06630476
13 H 1.0000 0.81206237 1.99620516 -0.19851690
14 N 7.0000 -0.60289398 0.83334997 -2.11697609
15 O 8.0000 -0.90390102 2.02619125 -2.18620470
16 O 8.0000 -0.47197283 0.10689039 -3.10013207
17 H 1.0000 0.73333767 -1.36310114 2.49468222
18 H 1.0000 -0.93338824 -2.47657818 1.04066731
19 H 1.0000 -2.16424268 -0.06382993 1.73299798
20 H 1.0000 -1.61698730 -3.32343541 -2.57336060
21 H 1.0000 -0.45662223 -3.43635160 -1.22879079
22 H 1.0000 -0.12418949 -2.35090640 -2.60616090
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.3833542005
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-14.3277629562 -17.6310378344 2.5009843332
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.48590E-07
Largest S eigenvalue : 6.48802E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.49D-07 1.51D-06 2.11D-06 5.71D-06 6.49D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2175.2
Time prior to 1st pass: 2175.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8990488303 -1.86D+03 1.17D-04 1.65D-03 2184.9
d= 0,ls=0.0,diis 2 -831.8992951950 -2.46D-04 1.83D-05 2.53D-05 2194.7
d= 0,ls=0.0,diis 3 -831.8992960665 -8.71D-07 1.06D-05 3.23D-05 2204.5
d= 0,ls=0.0,diis 4 -831.8992970741 -1.01D-06 5.49D-06 2.21D-05 2214.2
d= 0,ls=0.0,diis 5 -831.8992991111 -2.04D-06 1.53D-06 9.86D-07 2224.0
d= 0,ls=0.0,diis 6 -831.8992992002 -8.91D-08 6.00D-07 9.87D-08 2233.8
Total DFT energy = -831.899299200201
One electron energy = -3195.384609048098
Coulomb energy = 1441.208898201591
Exchange-Corr. energy = -106.106942554195
Nuclear repulsion energy = 1028.383354200501
Numeric. integr. density = 112.000059043102
Total iterative time = 58.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004197D+01
MO Center= 3.2D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565186 5 C s 118 0.452640 5 C s
Vector 16 Occ=2.000000D+00 E=-1.110679D+00
MO Center= -6.4D-01, 9.4D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389735 14 N s 422 0.270898 16 O s
393 0.265768 15 O s 368 0.165538 14 N s
426 0.158050 16 O s 397 0.152212 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102370D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390483 2 N s 6 0.267920 1 O s
64 0.267309 3 O s 10 0.157212 1 O s
68 0.156087 3 O s 39 0.150514 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397169D-01
MO Center= -1.0D+00, -3.1D-01, -1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.346916 9 O s 393 -0.267148 15 O s
422 0.247325 16 O s 242 0.221336 9 O s
397 -0.182802 15 O s 426 0.161196 16 O s
Vector 19 Occ=2.000000D+00 E=-9.328920D-01
MO Center= -1.0D+00, -4.2D-01, -1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.359303 9 O s 422 -0.260932 16 O s
393 0.243660 15 O s 242 0.231916 9 O s
426 -0.189373 16 O s 397 0.169793 15 O s
Vector 20 Occ=2.000000D+00 E=-9.265394D-01
MO Center= 2.2D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357315 1 O s 64 -0.357613 3 O s
10 0.264740 1 O s 68 -0.264888 3 O s
37 -0.160110 2 N py
Vector 21 Occ=2.000000D+00 E=-8.693066D-01
MO Center= -1.9D+00, -9.3D-01, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.502859 7 O s 184 0.348304 7 O s
176 -0.170689 7 O s 151 0.168034 6 C s
Vector 22 Occ=2.000000D+00 E=-7.491739D-01
MO Center= 1.1D-01, 2.0D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.253042 11 C s 93 0.240347 4 C s
325 0.212459 12 C s
Vector 23 Occ=2.000000D+00 E=-6.941020D-01
MO Center= 3.4D-01, 3.9D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249744 4 C s 296 -0.241534 11 C s
372 0.156331 14 N s
Vector 24 Occ=2.000000D+00 E=-6.432971D-01
MO Center= -4.2D-01, -6.5D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.268217 6 C s 209 0.203649 8 C s
122 0.164432 5 C s
Vector 25 Occ=2.000000D+00 E=-5.999148D-01
MO Center= -4.3D-01, -1.6D+00, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.353953 10 C s
Vector 26 Occ=2.000000D+00 E=-5.760667D-01
MO Center= 8.6D-02, 3.6D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286163 12 C s 364 -0.222025 14 N s
Vector 27 Occ=2.000000D+00 E=-5.367719D-01
MO Center= 4.0D-02, -7.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.214827 5 C s 209 -0.205895 8 C s
267 -0.197500 10 C s 35 -0.193812 2 N s
238 0.163868 9 O s
Vector 28 Occ=2.000000D+00 E=-5.014524D-01
MO Center= -4.6D-01, -4.1D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248417 6 C s 325 0.170621 12 C s
Vector 29 Occ=2.000000D+00 E=-4.601771D-01
MO Center= -5.3D-03, 4.9D-01, -9.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.217900 16 O s 422 -0.202536 16 O s
364 0.198794 14 N s 397 -0.174250 15 O s
393 -0.167714 15 O s
Vector 30 Occ=2.000000D+00 E=-4.453085D-01
MO Center= 1.0D+00, 7.5D-01, 7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.198166 1 O s 68 0.184736 3 O s
6 0.181561 1 O s 35 -0.167639 2 N s
64 0.168349 3 O s
Vector 31 Occ=2.000000D+00 E=-4.188999D-01
MO Center= -5.2D-01, 3.7D-01, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.262976 14 N px 361 0.173457 14 N px
369 0.165127 14 N px 220 0.160992 8 C pz
Vector 32 Occ=2.000000D+00 E=-4.090016D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228631 2 N px 38 -0.185480 2 N pz
37 -0.151757 2 N py 32 0.150006 2 N px
Vector 33 Occ=2.000000D+00 E=-4.042286D-01
MO Center= -6.0D-01, 2.2D-01, -1.9D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.194184 15 O s 426 -0.192675 16 O s
395 0.165565 15 O py 393 0.156940 15 O s
422 -0.156891 16 O s 425 0.152654 16 O pz
Vector 34 Occ=2.000000D+00 E=-4.025739D-01
MO Center= -9.6D-02, 8.8D-02, -7.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.148646 15 O s 366 0.145631 14 N py
68 0.134981 3 O s
Vector 35 Occ=2.000000D+00 E=-3.932336D-01
MO Center= 1.6D+00, 9.7D-01, 1.5D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.234828 1 O s 68 -0.210035 3 O s
6 0.188047 1 O s 9 0.174273 1 O pz
37 0.167251 2 N py 64 -0.167764 3 O s
38 -0.160856 2 N pz 66 -0.161098 3 O py
Vector 36 Occ=2.000000D+00 E=-3.829277D-01
MO Center= -1.8D-03, -2.8D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.184745 4 C s
Vector 37 Occ=2.000000D+00 E=-3.664399D-01
MO Center= -1.1D+00, -6.8D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211421 7 O py
Vector 38 Occ=2.000000D+00 E=-3.540623D-01
MO Center= -6.4D-01, -1.3D+00, -6.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.167500 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493587D-01
MO Center= -8.9D-01, -1.6D+00, -9.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.187712 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.198950D-01
MO Center= -3.4D-01, -1.1D+00, -6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 0.135835 22 H s 269 0.134955 10 C py
328 -0.123633 12 C pz
Vector 41 Occ=2.000000D+00 E=-3.062927D-01
MO Center= -8.8D-01, -1.3D+00, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183343 6 C py 181 0.164203 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015875D-01
MO Center= -1.7D-01, -2.7D-01, 3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147010 12 C py 209 0.133590 8 C s
Vector 43 Occ=2.000000D+00 E=-2.636295D-01
MO Center= -2.4D-02, -5.6D-01, 9.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.169807 17 H s 125 0.164699 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.446507D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.234083 9 O px 243 0.204089 9 O px
235 0.161461 9 O px 477 0.156502 20 H s
268 -0.155702 10 C px
Vector 45 Occ=2.000000D+00 E=-2.355046D-01
MO Center= -1.0D+00, -8.9D-01, 9.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.184748 7 O py 184 -0.178392 7 O s
Vector 46 Occ=2.000000D+00 E=-2.193240D-01
MO Center= -4.0D-01, 1.1D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.139361 12 C px
Vector 47 Occ=2.000000D+00 E=-2.036790D-01
MO Center= -6.2D-01, 7.8D-01, -2.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.257547 15 O px 398 0.231694 15 O px
423 -0.211664 16 O px 427 -0.192157 16 O px
390 0.177632 15 O px
Vector 48 Occ=2.000000D+00 E=-1.991137D-01
MO Center= -2.9D-01, 6.8D-01, -1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.217694 16 O px 372 0.215488 14 N s
427 -0.200070 16 O px 307 0.185564 11 C pz
425 -0.160635 16 O pz 394 0.152917 15 O px
396 -0.152313 15 O pz 419 -0.150034 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947800D-01
MO Center= 2.3D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.240893 3 O px 69 0.219821 3 O px
7 -0.198534 1 O px 11 -0.181414 1 O px
9 0.178199 1 O pz 61 0.165797 3 O px
13 0.160201 1 O pz 8 0.158349 1 O py
Vector 50 Occ=2.000000D+00 E=-1.925702D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.196181 3 O pz 7 0.190185 1 O px
71 0.187987 3 O pz 11 0.172141 1 O px
43 0.165230 2 N s 65 0.150745 3 O px
Vector 51 Occ=2.000000D+00 E=-1.835076D-01
MO Center= -4.8D-01, 6.7D-01, -1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.264776 15 O pz 400 0.249679 15 O pz
424 0.248605 16 O py 428 0.221234 16 O py
392 0.183125 15 O pz 420 0.173778 16 O py
Vector 52 Occ=2.000000D+00 E=-1.727521D-01
MO Center= -1.3D+00, -1.0D+00, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.209573 8 C py 162 0.203752 6 C pz
183 0.198505 7 O pz 187 0.186974 7 O pz
241 0.173474 9 O pz 245 0.165108 9 O pz
181 0.161182 7 O px 132 0.159125 5 C py
240 -0.158439 9 O py 244 -0.156146 9 O py
Vector 53 Occ=2.000000D+00 E=-1.716170D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.259161 3 O pz 8 0.257316 1 O py
71 -0.237747 3 O pz 12 0.233714 1 O py
131 -0.185726 5 C px 7 0.181384 1 O px
4 0.179802 1 O py 63 -0.180341 3 O pz
11 0.174864 1 O px 65 -0.155293 3 O px
Vector 54 Occ=2.000000D+00 E=-1.458974D-01
MO Center= -1.3D+00, -1.1D+00, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.235325 7 O pz 187 0.230048 7 O pz
241 -0.200229 9 O pz 245 -0.199251 9 O pz
179 0.164077 7 O pz 219 -0.151534 8 C py
Vector 55 Occ=2.000000D+00 E=-1.304135D-01
MO Center= -1.9D-01, -6.5D-02, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.174831 11 C px
Vector 56 Occ=2.000000D+00 E=-4.850379D-02
MO Center= -2.2D-01, -3.7D-01, 5.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.181526 8 C px 330 -0.182214 12 C px
214 0.179356 8 C px 326 -0.176492 12 C px
219 -0.158620 8 C py
Vector 57 Occ=0.000000D+00 E= 3.346066D-02
MO Center= 1.6D+00, 8.2D-01, 1.8D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.257900 2 N px 220 -0.242377 8 C pz
161 -0.240166 6 C py 36 0.222189 2 N px
307 0.202539 11 C pz 42 -0.199859 2 N pz
41 -0.176673 2 N py 69 -0.173087 3 O px
38 -0.171470 2 N pz 11 -0.167045 1 O px
Vector 58 Occ=0.000000D+00 E= 3.592970D-02
MO Center= -5.8D-01, 7.1D-01, -2.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.389326 14 N px 365 0.330585 14 N px
220 -0.273504 8 C pz 427 -0.257609 16 O px
398 -0.253034 15 O px 352 -0.243200 13 H s
373 0.230444 14 N px 423 -0.225868 16 O px
394 -0.222700 15 O px 361 0.220410 14 N px
Vector 59 Occ=0.000000D+00 E= 8.259809D-02
MO Center= -7.3D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.205076 10 C s 479 -2.061282 20 H s
489 -1.705224 21 H s 220 1.570314 8 C pz
219 1.369320 8 C py 499 -1.243286 22 H s
161 -1.152114 6 C py 459 -1.025654 18 H s
271 0.888378 10 C s 246 -0.821492 9 O s
Vector 60 Occ=0.000000D+00 E= 1.036557D-01
MO Center= -3.2D-01, -2.2D+00, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.679608 17 H s 133 -2.692511 5 C pz
479 -2.443276 20 H s 459 2.397987 18 H s
161 1.969572 6 C py 131 -1.907586 5 C px
102 1.775243 4 C px 275 1.728331 10 C s
43 -1.461841 2 N s 217 -1.347196 8 C s
Vector 61 Occ=0.000000D+00 E= 1.104045D-01
MO Center= -1.4D+00, -3.5D-01, 3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.030467 13 H s 161 -2.707739 6 C py
335 -2.308932 12 C py 479 2.308341 20 H s
489 -2.203005 21 H s 459 -2.178492 18 H s
469 1.784360 19 H s 133 1.281064 5 C pz
449 -1.076894 17 H s 160 1.048993 6 C px
Vector 62 Occ=0.000000D+00 E= 1.168844D-01
MO Center= -2.7D-01, -2.0D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.439651 10 C s 219 3.652221 8 C py
459 3.598540 18 H s 352 -3.436721 13 H s
335 3.383299 12 C py 499 -3.382642 22 H s
479 3.296512 20 H s 217 -3.208920 8 C s
162 -2.470918 6 C pz 103 -2.369958 4 C py
Vector 63 Occ=0.000000D+00 E= 1.277934D-01
MO Center= -5.4D-01, 3.8D-01, 1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.524183 13 H s 335 -3.362146 12 C py
275 3.051392 10 C s 220 2.834104 8 C pz
307 -2.629344 11 C pz 479 2.549012 20 H s
469 -2.040208 19 H s 489 -2.045936 21 H s
333 -1.960308 12 C s 306 1.726440 11 C py
Vector 64 Occ=0.000000D+00 E= 1.299242D-01
MO Center= 5.9D-01, -1.8D+00, 1.4D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.649542 17 H s 133 -5.540887 5 C pz
131 -4.593868 5 C px 459 -4.450622 18 H s
352 -3.925995 13 H s 161 -3.863326 6 C py
335 3.349465 12 C py 219 2.978409 8 C py
217 -2.333701 8 C s 104 2.200582 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.370643D-01
MO Center= 6.1D-02, -5.2D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 2.092764 22 H s 489 -2.041605 21 H s
459 1.951224 18 H s 352 -1.716751 13 H s
335 1.382378 12 C py 161 0.984012 6 C py
278 0.971424 10 C pz 220 0.931349 8 C pz
479 0.793708 20 H s 219 0.754547 8 C py
Vector 66 Occ=0.000000D+00 E= 1.402441D-01
MO Center= -1.8D-01, -1.4D+00, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.129567 18 H s 161 3.865547 6 C py
499 2.934767 22 H s 307 -2.730124 11 C pz
104 -2.625130 4 C pz 489 -2.521464 21 H s
275 1.951757 10 C s 372 -1.856119 14 N s
449 -1.625901 17 H s 160 1.599814 6 C px
Vector 67 Occ=0.000000D+00 E= 1.484501D-01
MO Center= 6.4D-04, -2.0D+00, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.188078 18 H s 219 -4.810300 8 C py
43 4.396117 2 N s 104 -3.734720 4 C pz
217 3.399584 8 C s 130 -3.360249 5 C s
489 -3.337480 21 H s 131 3.200034 5 C px
101 -3.147465 4 C s 275 -2.987359 10 C s
Vector 68 Occ=0.000000D+00 E= 1.629388D-01
MO Center= 2.3D-01, 5.9D-03, 3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.314340 2 N s 459 -5.053175 18 H s
102 -4.241374 4 C px 104 -4.109076 4 C pz
161 -3.849963 6 C py 449 3.571609 17 H s
307 -3.471183 11 C pz 489 3.300007 21 H s
499 -2.267681 22 H s 372 -2.115897 14 N s
Vector 69 Occ=0.000000D+00 E= 1.796620D-01
MO Center= -7.5D-02, -1.7D+00, 3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 5.117051 18 H s 489 -3.091423 21 H s
449 -3.009979 17 H s 161 2.911913 6 C py
479 2.909829 20 H s 160 2.637215 6 C px
131 2.575792 5 C px 276 2.488703 10 C px
499 -2.174519 22 H s 335 -2.008185 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811575D-01
MO Center= -1.6D-01, -9.6D-01, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.431988 14 N s 307 4.001092 11 C pz
161 -3.541919 6 C py 479 -2.512306 20 H s
489 2.354779 21 H s 278 -2.200529 10 C pz
449 -2.039417 17 H s 160 2.015212 6 C px
306 -2.011733 11 C py 188 1.966844 7 O s
Vector 71 Occ=0.000000D+00 E= 1.872278D-01
MO Center= 3.5D-02, 2.2D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.242822 11 C pz 372 5.238673 14 N s
459 -5.249203 18 H s 161 -5.157685 6 C py
217 -4.780671 8 C s 103 -3.999180 4 C py
352 3.806521 13 H s 219 3.565611 8 C py
304 -3.306978 11 C s 159 -2.922505 6 C s
Vector 72 Occ=0.000000D+00 E= 1.903319D-01
MO Center= -2.4D-01, -1.1D+00, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.070990 10 C s 161 -5.291635 6 C py
459 -4.745456 18 H s 220 4.520043 8 C pz
219 3.494127 8 C py 102 -2.541577 4 C px
306 -2.461703 11 C py 132 2.284635 5 C py
278 2.241457 10 C pz 130 -2.214520 5 C s
Vector 73 Occ=0.000000D+00 E= 1.972780D-01
MO Center= -6.7D-01, 5.9D-01, 6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.243617 2 N s 275 -4.933452 10 C s
220 -4.784059 8 C pz 307 4.613971 11 C pz
372 4.330333 14 N s 72 -2.906174 3 O s
102 -2.658118 4 C px 217 -2.472799 8 C s
103 -2.456254 4 C py 304 -2.274323 11 C s
Vector 74 Occ=0.000000D+00 E= 2.000848D-01
MO Center= -7.2D-01, -8.7D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.223558 10 C s 220 8.653119 8 C pz
219 5.193643 8 C py 459 -5.211997 18 H s
161 -4.323369 6 C py 277 3.954052 10 C py
499 -3.604203 22 H s 131 3.113357 5 C px
372 2.180088 14 N s 352 -1.965650 13 H s
Vector 75 Occ=0.000000D+00 E= 2.010036D-01
MO Center= -5.1D-01, -2.4D+00, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.805891 10 C s 161 -5.972459 6 C py
43 4.699941 2 N s 219 4.601684 8 C py
489 -4.601833 21 H s 103 -4.380918 4 C py
130 4.276688 5 C s 217 -4.119198 8 C s
459 -3.967451 18 H s 162 -3.892574 6 C pz
Vector 76 Occ=0.000000D+00 E= 2.109875D-01
MO Center= -5.1D-01, -1.2D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.076735 6 C pz 217 7.043303 8 C s
131 4.384086 5 C px 459 -4.263031 18 H s
159 3.890636 6 C s 306 -3.604562 11 C py
275 -3.543920 10 C s 132 3.083011 5 C py
336 -2.896772 12 C pz 489 2.892688 21 H s
Vector 77 Occ=0.000000D+00 E= 2.145952D-01
MO Center= -5.6D-01, -1.9D+00, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.888142 10 C s 372 -6.019504 14 N s
479 -5.244283 20 H s 307 -4.905489 11 C pz
161 4.558174 6 C py 401 4.372080 15 O s
219 -3.694882 8 C py 449 3.384217 17 H s
217 3.337581 8 C s 278 -3.243726 10 C pz
Vector 78 Occ=0.000000D+00 E= 2.190147D-01
MO Center= -2.5D-01, -1.8D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.645271 10 C s 401 -4.860403 15 O s
499 -3.506202 22 H s 132 3.343398 5 C py
334 -3.210810 12 C px 374 3.090502 14 N py
102 2.960838 4 C px 162 2.912099 6 C pz
305 2.662927 11 C px 430 2.481343 16 O s
Vector 79 Occ=0.000000D+00 E= 2.230921D-01
MO Center= -4.4D-01, -5.3D-01, 4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.794192 11 C pz 372 7.822100 14 N s
104 7.178355 4 C pz 43 -7.069863 2 N s
160 -5.805633 6 C px 220 -5.623664 8 C pz
219 -4.646600 8 C py 275 -4.384030 10 C s
336 -3.625577 12 C pz 132 -3.275939 5 C py
Vector 80 Occ=0.000000D+00 E= 2.287967D-01
MO Center= 4.5D-01, -5.1D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.138819 8 C py 217 -10.403736 8 C s
275 10.438707 10 C s 335 8.631275 12 C py
131 -8.576231 5 C px 162 -7.075398 6 C pz
103 -6.803833 4 C py 305 6.377444 11 C px
352 -6.342725 13 H s 133 -6.110032 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.330479D-01
MO Center= 8.7D-02, -8.4D-01, 3.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.253474 10 C s 217 7.830537 8 C s
132 6.915104 5 C py 220 6.555332 8 C pz
131 5.972497 5 C px 219 -5.771807 8 C py
104 -5.550359 4 C pz 43 5.144072 2 N s
130 -5.117264 5 C s 305 -4.971603 11 C px
Vector 82 Occ=0.000000D+00 E= 2.380338D-01
MO Center= 4.1D-01, 7.4D-01, -3.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.749325 12 C py 352 -6.091297 13 H s
43 -5.473964 2 N s 220 -4.665958 8 C pz
275 -4.273118 10 C s 102 3.764331 4 C px
499 3.503775 22 H s 131 -3.235194 5 C px
430 3.094022 16 O s 333 2.543941 12 C s
Vector 83 Occ=0.000000D+00 E= 2.398652D-01
MO Center= -2.0D-01, -1.8D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.090214 2 N s 218 6.703593 8 C px
161 5.673754 6 C py 335 5.098848 12 C py
352 -4.747108 13 H s 104 -4.699637 4 C pz
305 -4.651332 11 C px 131 4.220220 5 C px
72 -3.983819 3 O s 102 -3.990885 4 C px
Vector 84 Occ=0.000000D+00 E= 2.439361D-01
MO Center= -2.0D-01, -1.0D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.811507 10 C s 217 6.579750 8 C s
449 -6.439594 17 H s 459 5.815270 18 H s
103 4.849066 4 C py 161 4.675861 6 C py
219 -4.544027 8 C py 131 4.500791 5 C px
306 -4.496328 11 C py 133 4.407605 5 C pz
Vector 85 Occ=0.000000D+00 E= 2.507420D-01
MO Center= -8.2D-01, -6.3D-01, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.235271 6 C pz 160 8.063915 6 C px
130 -7.590156 5 C s 219 -6.267774 8 C py
335 -6.291678 12 C py 103 6.051162 4 C py
217 5.871704 8 C s 131 5.077385 5 C px
218 -5.082762 8 C px 101 -4.874514 4 C s
Vector 86 Occ=0.000000D+00 E= 2.532697D-01
MO Center= 1.2D-01, -1.8D+00, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.875166 5 C pz 449 -9.888528 17 H s
459 8.246068 18 H s 43 6.842166 2 N s
275 6.073838 10 C s 104 -5.926023 4 C pz
161 5.840201 6 C py 131 5.463626 5 C px
220 3.131934 8 C pz 336 3.082231 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.590242D-01
MO Center= 1.1D-01, -2.5D-01, 9.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.542199 6 C pz 217 9.739946 8 C s
131 9.524696 5 C px 220 9.349655 8 C pz
130 -7.257095 5 C s 104 -6.336431 4 C pz
101 -6.201931 4 C s 159 6.221807 6 C s
459 -5.823982 18 H s 103 5.506407 4 C py
Vector 88 Occ=0.000000D+00 E= 2.677680D-01
MO Center= -3.6D-01, -5.4D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.315083 14 N s 218 -6.825092 8 C px
102 6.233801 4 C px 160 6.227914 6 C px
459 6.022122 18 H s 307 5.782156 11 C pz
430 -5.756199 16 O s 305 5.168198 11 C px
489 -5.129762 21 H s 161 4.847721 6 C py
Vector 89 Occ=0.000000D+00 E= 2.687580D-01
MO Center= -2.1D-01, -7.4D-02, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.601331 5 C px 162 8.749595 6 C pz
305 -8.606680 11 C px 132 7.269002 5 C py
217 6.572544 8 C s 102 -6.504197 4 C px
130 -5.852210 5 C s 101 -5.600602 4 C s
160 4.851886 6 C px 219 -4.746185 8 C py
Vector 90 Occ=0.000000D+00 E= 2.756660D-01
MO Center= -2.5D-01, -5.3D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.909282 6 C pz 336 -8.325942 12 C pz
307 7.942925 11 C pz 131 6.166425 5 C px
133 -4.425899 5 C pz 459 -4.375403 18 H s
217 4.274563 8 C s 132 4.170188 5 C py
161 -3.586419 6 C py 352 -3.507394 13 H s
Vector 91 Occ=0.000000D+00 E= 2.823402D-01
MO Center= 4.0D-02, -1.2D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -9.954857 4 C pz 43 9.072138 2 N s
307 -7.547720 11 C pz 220 6.780910 8 C pz
14 -5.897809 1 O s 161 5.669399 6 C py
133 5.213981 5 C pz 131 5.024752 5 C px
372 -4.864355 14 N s 217 4.795468 8 C s
Vector 92 Occ=0.000000D+00 E= 2.867564D-01
MO Center= 3.6D-01, 2.4D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.533857 14 N s 220 -14.811858 8 C pz
307 13.878929 11 C pz 132 -13.681237 5 C py
217 -13.017287 8 C s 131 -12.657642 5 C px
162 -11.831547 6 C pz 160 -9.575432 6 C px
101 8.375777 4 C s 159 -8.411270 6 C s
Vector 93 Occ=0.000000D+00 E= 2.886022D-01
MO Center= 1.1D-01, 6.2D-02, 9.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.543344 8 C s 131 18.314861 5 C px
162 16.972672 6 C pz 132 16.184748 5 C py
130 -14.983557 5 C s 160 15.016477 6 C px
220 14.748352 8 C pz 104 -14.018009 4 C pz
219 -13.680520 8 C py 101 -13.154117 4 C s
Vector 94 Occ=0.000000D+00 E= 2.906318D-01
MO Center= 5.3D-02, 2.4D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.218703 2 N s 104 -9.182693 4 C pz
306 -9.003327 11 C py 102 -8.158189 4 C px
220 6.754841 8 C pz 132 5.814683 5 C py
131 5.590048 5 C px 161 -5.601779 6 C py
374 5.576934 14 N py 130 -5.276676 5 C s
Vector 95 Occ=0.000000D+00 E= 2.940030D-01
MO Center= -2.6D-01, -2.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.456252 11 C pz 103 -11.039070 4 C py
161 -10.565176 6 C py 219 10.121767 8 C py
372 9.432139 14 N s 220 -9.083231 8 C pz
217 -8.968101 8 C s 72 -6.713695 3 O s
45 6.568373 2 N py 162 -6.459006 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.014937D-01
MO Center= 8.1D-02, -4.2D-02, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.991993 2 N s 220 -11.306242 8 C pz
102 -9.300527 4 C px 219 -8.654063 8 C py
275 -7.062228 10 C s 306 7.014413 11 C py
14 -6.642796 1 O s 104 -6.544369 4 C pz
217 -5.866693 8 C s 103 -5.492517 4 C py
Vector 97 Occ=0.000000D+00 E= 3.070635D-01
MO Center= -3.9D-03, -2.3D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.937199 5 C px 162 12.795699 6 C pz
219 -11.873265 8 C py 217 11.794315 8 C s
372 9.640549 14 N s 130 -9.463233 5 C s
101 -8.155028 4 C s 132 7.993667 5 C py
336 -7.479092 12 C pz 307 7.239785 11 C pz
Vector 98 Occ=0.000000D+00 E= 3.136561D-01
MO Center= 2.6D-01, -5.4D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.096109 14 N s 307 10.548693 11 C pz
219 7.123866 8 C py 306 -6.467397 11 C py
275 6.070383 10 C s 161 -5.824407 6 C py
401 -3.925818 15 O s 159 -3.731633 6 C s
336 -3.616491 12 C pz 305 3.067395 11 C px
Vector 99 Occ=0.000000D+00 E= 3.233991D-01
MO Center= 3.8D-01, 2.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.265789 2 N s 162 6.443152 6 C pz
104 -5.526898 4 C pz 130 -5.013352 5 C s
132 4.780345 5 C py 160 4.458101 6 C px
217 4.112178 8 C s 218 -4.018650 8 C px
97 -3.909447 4 C s 459 -3.752415 18 H s
Vector 100 Occ=0.000000D+00 E= 3.316926D-01
MO Center= -6.7D-01, -7.7D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.451687 10 C s 307 -10.209497 11 C pz
219 9.099972 8 C py 220 8.531093 8 C pz
372 -7.944183 14 N s 336 6.903955 12 C pz
430 4.991515 16 O s 162 -4.965505 6 C pz
217 -4.705218 8 C s 459 -4.645631 18 H s
Vector 101 Occ=0.000000D+00 E= 3.356983D-01
MO Center= 6.3D-01, 4.9D-01, 9.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.788773 2 N s 217 -9.747066 8 C s
103 -8.553844 4 C py 372 -8.178282 14 N s
102 -7.626504 4 C px 219 6.578687 8 C py
160 -6.055534 6 C px 336 5.342022 12 C pz
162 -5.156695 6 C pz 220 -4.836074 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.386433D-01
MO Center= 4.5D-01, -4.8D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.531110 8 C s 219 -18.832418 8 C py
162 15.506469 6 C pz 131 14.847539 5 C px
103 12.805643 4 C py 160 12.211768 6 C px
130 -12.035703 5 C s 101 -10.637801 4 C s
161 10.201829 6 C py 220 9.958136 8 C pz
Vector 103 Occ=0.000000D+00 E= 3.452973D-01
MO Center= -7.7D-01, -6.2D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.163080 14 N s 307 5.574190 11 C pz
43 5.139869 2 N s 401 -4.960370 15 O s
132 -4.006254 5 C py 304 -3.591167 11 C s
159 -3.177740 6 C s 217 -3.150107 8 C s
131 -3.127111 5 C px 97 -3.062865 4 C s
Vector 104 Occ=0.000000D+00 E= 3.518014D-01
MO Center= -4.5D-01, -4.1D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.394729 11 C pz 275 -8.902116 10 C s
220 -8.210897 8 C pz 104 7.877456 4 C pz
336 -6.934356 12 C pz 306 -4.898056 11 C py
133 -4.569782 5 C pz 372 4.332476 14 N s
305 4.124720 11 C px 43 -4.057770 2 N s
Vector 105 Occ=0.000000D+00 E= 3.621832D-01
MO Center= -3.5D-01, -5.5D-02, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.089682 8 C pz 275 12.513708 10 C s
131 9.028852 5 C px 101 -8.755094 4 C s
130 -8.728703 5 C s 307 -8.648074 11 C pz
132 8.078247 5 C py 162 7.728716 6 C pz
160 7.570792 6 C px 104 -7.125434 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.673527D-01
MO Center= -2.7D-01, 7.8D-02, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.357546 14 N s 131 7.071380 5 C px
104 -6.306708 4 C pz 130 -5.596237 5 C s
217 5.621021 8 C s 305 -4.913133 11 C px
101 -4.812338 4 C s 133 4.656839 5 C pz
220 4.438970 8 C pz 132 4.373882 5 C py
Vector 107 Occ=0.000000D+00 E= 3.709725D-01
MO Center= 2.6D-01, -1.1D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -14.333443 14 N s 217 14.073979 8 C s
220 13.889309 8 C pz 131 13.333358 5 C px
132 10.351311 5 C py 162 10.280410 6 C pz
101 -9.208777 4 C s 307 -8.957372 11 C pz
159 8.262382 6 C s 130 -8.038045 5 C s
Vector 108 Occ=0.000000D+00 E= 3.760812D-01
MO Center= 4.0D-01, 1.0D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 8.587910 11 C pz 336 -6.840925 12 C pz
372 5.219840 14 N s 132 -4.704010 5 C py
104 4.359797 4 C pz 374 -4.232492 14 N py
133 4.049723 5 C pz 449 -3.883022 17 H s
334 -3.718379 12 C px 430 -3.237579 16 O s
Vector 109 Occ=0.000000D+00 E= 3.821951D-01
MO Center= 2.7D-01, -6.6D-01, 8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.485124 5 C px 220 14.642207 8 C pz
217 14.360845 8 C s 162 12.115679 6 C pz
132 10.850172 5 C py 160 9.753806 6 C px
130 -9.579333 5 C s 133 9.357669 5 C pz
101 -9.080981 4 C s 306 -9.066696 11 C py
Vector 110 Occ=0.000000D+00 E= 3.870784D-01
MO Center= -1.3D-01, -2.5D-02, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.508167 10 C s 336 6.186833 12 C pz
218 5.211013 8 C px 307 -4.959552 11 C pz
130 4.586990 5 C s 334 4.456745 12 C px
131 -4.091399 5 C px 219 4.059453 8 C py
271 3.988795 10 C s 43 -3.954857 2 N s
Vector 111 Occ=0.000000D+00 E= 3.930861D-01
MO Center= -5.9D-02, -6.1D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.809726 10 C s 219 10.608150 8 C py
217 -10.338359 8 C s 132 -7.171612 5 C py
131 -5.946234 5 C px 162 -5.829842 6 C pz
130 5.351468 5 C s 159 -5.128410 6 C s
101 4.878821 4 C s 305 4.394618 11 C px
Vector 112 Occ=0.000000D+00 E= 3.962707D-01
MO Center= 2.2D-01, 2.5D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.678197 8 C py 275 9.814072 10 C s
161 -8.769348 6 C py 103 -6.595331 4 C py
217 -6.260095 8 C s 335 6.019321 12 C py
43 -5.478491 2 N s 130 5.327111 5 C s
155 5.076688 6 C s 101 4.663848 4 C s
Vector 113 Occ=0.000000D+00 E= 3.972594D-01
MO Center= 1.5D-01, 3.6D-01, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.332648 8 C pz 275 11.140962 10 C s
130 -10.509323 5 C s 104 -8.369139 4 C pz
101 -8.315394 4 C s 162 8.021491 6 C pz
131 7.342819 5 C px 307 -6.630772 11 C pz
132 5.856380 5 C py 160 5.646183 6 C px
Vector 114 Occ=0.000000D+00 E= 4.020925D-01
MO Center= -1.6D-01, -3.6D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.325270 10 C s 220 12.712398 8 C pz
335 -9.991442 12 C py 130 -9.297146 5 C s
162 9.092953 6 C pz 218 -8.780102 8 C px
334 -8.080565 12 C px 160 7.900681 6 C px
161 -7.675789 6 C py 352 7.417104 13 H s
Vector 115 Occ=0.000000D+00 E= 4.149726D-01
MO Center= -8.6D-01, -8.9D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.202913 11 C pz 220 -12.243543 8 C pz
217 -11.573861 8 C s 162 -9.016246 6 C pz
160 -8.819662 6 C px 103 -8.680417 4 C py
104 8.138253 4 C pz 130 7.788538 5 C s
372 7.532918 14 N s 101 7.282614 4 C s
Vector 116 Occ=0.000000D+00 E= 4.178921D-01
MO Center= 2.4D-01, 2.7D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.824474 11 C pz 104 7.208800 4 C pz
336 -7.174065 12 C pz 161 -6.715430 6 C py
335 5.675930 12 C py 133 -5.155618 5 C pz
372 4.943551 14 N s 305 4.651409 11 C px
219 4.192719 8 C py 220 -4.018268 8 C pz
Vector 117 Occ=0.000000D+00 E= 4.199933D-01
MO Center= -5.3D-01, -3.5D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.484187 6 C py 307 -8.877484 11 C pz
459 8.082110 18 H s 275 6.307529 10 C s
305 5.907023 11 C px 306 5.406915 11 C py
217 -5.370259 8 C s 220 4.408375 8 C pz
162 -4.377530 6 C pz 46 -4.337162 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.249113D-01
MO Center= -4.0D-01, -2.4D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.271246 4 C py 307 -9.016848 11 C pz
220 8.959101 8 C pz 372 -7.948647 14 N s
161 7.549270 6 C py 45 -7.294455 2 N py
217 6.140068 8 C s 335 -5.090041 12 C py
72 5.043842 3 O s 133 4.993052 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336719D-01
MO Center= -1.7D-01, -4.5D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 9.577567 14 N py 133 7.914018 5 C pz
220 -6.433401 8 C pz 449 -6.363326 17 H s
430 6.240488 16 O s 132 -5.941550 5 C py
104 -5.801590 4 C pz 219 -5.429078 8 C py
401 -4.905956 15 O s 126 4.853680 5 C s
Vector 120 Occ=0.000000D+00 E= 4.389383D-01
MO Center= 3.0D-01, 5.0D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 5.842770 14 N px 372 5.769268 14 N s
305 -4.310260 11 C px 131 4.152812 5 C px
300 -3.699520 11 C s 307 -3.387934 11 C pz
459 3.400648 18 H s 375 3.361948 14 N pz
336 3.301756 12 C pz 46 -3.252338 2 N pz
Vector 121 Occ=0.000000D+00 E= 4.394872D-01
MO Center= -1.8D-01, -3.6D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.984814 5 C py 220 11.696395 8 C pz
217 9.256108 8 C s 162 8.747075 6 C pz
160 7.759906 6 C px 130 -6.688725 5 C s
101 -5.425921 4 C s 104 -5.293244 4 C pz
219 -5.264602 8 C py 159 5.158207 6 C s
Vector 122 Occ=0.000000D+00 E= 4.455599D-01
MO Center= -5.2D-01, 3.6D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.639740 8 C py 335 9.307852 12 C py
306 -8.720662 11 C py 104 8.090415 4 C pz
131 -6.144016 5 C px 374 5.825432 14 N py
46 -5.537332 2 N pz 132 -4.867227 5 C py
162 -4.878201 6 C pz 305 4.781668 11 C px
Vector 123 Occ=0.000000D+00 E= 4.505289D-01
MO Center= -2.4D-01, 1.5D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.257662 11 C pz 218 -6.377061 8 C px
336 -6.401134 12 C pz 305 5.091813 11 C px
375 -5.099476 14 N pz 104 5.061917 4 C pz
275 4.910843 10 C s 306 -4.777444 11 C py
162 4.728689 6 C pz 44 4.372533 2 N px
Vector 124 Occ=0.000000D+00 E= 4.528044D-01
MO Center= -7.2D-01, -3.5D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.226085 8 C pz 372 7.364279 14 N s
275 6.795980 10 C s 374 -6.445613 14 N py
430 -6.378538 16 O s 160 6.141602 6 C px
133 6.085101 5 C pz 104 -5.574332 4 C pz
218 -4.616039 8 C px 401 4.478946 15 O s
Vector 125 Occ=0.000000D+00 E= 4.580396D-01
MO Center= -1.3D+00, -2.5D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.131076 8 C pz 275 5.928580 10 C s
307 -5.764966 11 C pz 219 5.495023 8 C py
218 -5.263006 8 C px 43 5.156550 2 N s
305 4.854813 11 C px 300 -4.494292 11 C s
335 4.290030 12 C py 248 -3.699143 9 O py
Vector 126 Occ=0.000000D+00 E= 4.661956D-01
MO Center= -3.2D-02, -2.9D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.424464 8 C s 220 16.958984 8 C pz
103 15.010258 4 C py 131 13.728663 5 C px
219 -12.728679 8 C py 130 -11.749040 5 C s
162 10.869187 6 C pz 101 -10.611097 4 C s
159 10.383107 6 C s 307 -9.441727 11 C pz
Vector 127 Occ=0.000000D+00 E= 4.682370D-01
MO Center= -8.2D-01, -2.5D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.464839 6 C pz 131 7.845605 5 C px
217 6.809836 8 C s 43 -6.751607 2 N s
430 -5.649620 16 O s 372 5.327844 14 N s
132 4.617656 5 C py 159 4.619009 6 C s
220 4.476270 8 C pz 219 -4.394386 8 C py
Vector 128 Occ=0.000000D+00 E= 4.733909D-01
MO Center= 7.6D-02, -1.5D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.499456 11 C pz 336 -9.288717 12 C pz
43 8.900970 2 N s 375 -6.816725 14 N pz
131 5.466558 5 C px 72 -4.850460 3 O s
218 4.673766 8 C px 219 -4.678554 8 C py
162 4.623829 6 C pz 271 4.377121 10 C s
Vector 129 Occ=0.000000D+00 E= 4.765591D-01
MO Center= -3.6D-01, -3.0D-02, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.270462 14 N s 162 8.981254 6 C pz
131 6.089823 5 C px 219 -6.116255 8 C py
401 -5.037442 15 O s 188 -4.700175 7 O s
217 4.687368 8 C s 104 -4.215750 4 C pz
155 3.836060 6 C s 43 3.700959 2 N s
Vector 130 Occ=0.000000D+00 E= 4.796094D-01
MO Center= 9.6D-02, -7.7D-02, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.025317 8 C pz 131 15.205968 5 C px
217 13.427003 8 C s 104 -11.186507 4 C pz
101 -10.100403 4 C s 307 -9.845920 11 C pz
132 9.555097 5 C py 130 -9.088786 5 C s
159 8.283455 6 C s 43 7.611217 2 N s
Vector 131 Occ=0.000000D+00 E= 4.838408D-01
MO Center= 1.8D-01, -6.5D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.672855 14 N s 43 7.598404 2 N s
430 -6.705586 16 O s 155 -5.311478 6 C s
14 -4.836789 1 O s 161 4.857676 6 C py
335 4.715483 12 C py 401 -4.181146 15 O s
352 -4.142095 13 H s 46 4.100430 2 N pz
Vector 132 Occ=0.000000D+00 E= 4.927780D-01
MO Center= -1.3D-01, -5.0D-01, 7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.983768 5 C pz 160 10.655293 6 C px
131 10.596328 5 C px 372 9.036975 14 N s
217 7.691333 8 C s 459 7.632076 18 H s
132 7.091438 5 C py 101 -6.499497 4 C s
449 -6.332069 17 H s 130 -6.179750 5 C s
Vector 133 Occ=0.000000D+00 E= 4.974480D-01
MO Center= -5.3D-01, 5.5D-03, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.069987 8 C s 372 -16.680852 14 N s
160 16.021141 6 C px 162 15.380695 6 C pz
132 14.332275 5 C py 131 13.451652 5 C px
220 12.561017 8 C pz 218 -11.144219 8 C px
130 -10.761632 5 C s 101 -10.697178 4 C s
Vector 134 Occ=0.000000D+00 E= 5.050338D-01
MO Center= -1.9D-01, 1.5D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.908286 5 C px 103 7.132615 4 C py
43 -6.748633 2 N s 104 -6.625369 4 C pz
72 6.386387 3 O s 217 6.249941 8 C s
188 6.125942 7 O s 305 -5.983215 11 C px
45 -5.941553 2 N py 372 -5.698847 14 N s
center of mass
--------------
x = -0.10050605 y = -0.06794995 z = 0.03493775
moments of inertia (a.u.)
------------------
4217.024968795344 -829.366070275591 -1143.114134350936
-829.366070275591 4214.591080014252 -233.915355922544
-1143.114134350936 -233.915355922544 2956.175778654089
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.063439 7.195601 7.195601 -14.327763
1 0 1 0 -0.948650 8.341194 8.341194 -17.631038
1 0 0 1 -0.664779 -1.582882 -1.582882 2.500984
2 2 0 0 -83.703615 -420.184278 -420.184278 756.664941
2 1 1 0 -7.926103 -220.837697 -220.837697 433.749291
2 1 0 1 -9.172987 -291.985516 -291.985516 574.798045
2 0 2 0 -73.690276 -442.722994 -442.722994 811.755711
2 0 1 1 3.237412 -67.732986 -67.732986 138.703384
2 0 0 2 -90.659394 -752.330484 -752.330484 1414.001574
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.310680 0.761791 5.796985 0.000460 0.001000 -0.000127
2 N 3.578794 1.860128 3.877509 -0.000276 -0.000147 -0.000496
3 O 4.460992 3.906186 3.195738 0.000130 -0.000738 0.000670
4 C 1.586934 0.688650 2.345629 0.000440 -0.001171 0.000172
5 C 0.608789 -1.609430 3.101337 -0.000129 0.001209 0.000114
6 C -1.665962 -2.625599 1.842391 0.000362 -0.000048 -0.001426
7 O -4.072238 -1.938948 3.215545 -0.000277 0.000258 0.000712
8 C -1.711785 -1.812421 -0.833550 -0.000109 -0.000035 0.002258
9 O -3.102424 -3.254047 -2.516154 -0.000119 -0.000140 -0.000925
10 C -1.711213 -5.223241 -3.715918 -0.000318 -0.000405 0.000330
11 C -0.686453 0.506217 -1.486481 0.000492 0.000269 0.000193
12 C 0.864099 1.925500 0.125298 0.000204 -0.000160 -0.000568
13 H 1.534575 3.772281 -0.375143 -0.000225 -0.000084 0.000172
14 N -1.139304 1.574803 -4.000505 -0.000904 -0.000628 -0.000465
15 O -1.708125 3.828946 -4.131328 -0.000613 0.001652 0.000444
16 O -0.891899 0.201994 -5.858400 0.000938 -0.000552 0.000096
17 H 1.385807 -2.575888 4.714266 -0.000745 0.000002 -0.000169
18 H -1.763848 -4.680054 1.966576 0.000068 -0.000034 -0.000312
19 H -4.089826 -0.120621 3.274891 0.000277 -0.000113 -0.000381
20 H -3.055663 -6.280382 -4.862946 0.000023 -0.000111 -0.000105
21 H -0.862891 -6.493763 -2.322078 0.000248 0.000020 -0.000117
22 H -0.234684 -4.442569 -4.924930 0.000074 -0.000043 -0.000072
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.66 |
----------------------------------------
| WALL | 0.01 | 19.35 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -831.89929920 -9.2D-05 0.00172 0.00032 0.01950 0.06096 2358.0
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 1.23270 -0.00043
2 Stretch 2 3 1.23304 -0.00079
3 Stretch 2 4 1.46712 0.00030
4 Stretch 4 5 1.38084 -0.00063
5 Stretch 4 12 1.39829 0.00011
6 Stretch 5 6 1.47716 -0.00008
7 Stretch 5 17 1.07663 -0.00042
8 Stretch 6 7 1.51045 0.00019
9 Stretch 6 8 1.48019 -0.00120
10 Stretch 6 18 1.09039 0.00001
11 Stretch 7 19 0.96277 -0.00013
12 Stretch 8 9 1.38431 0.00100
13 Stretch 8 11 1.38536 0.00035
14 Stretch 9 10 1.42511 0.00039
15 Stretch 10 20 1.08974 0.00010
16 Stretch 10 21 1.09434 0.00001
17 Stretch 10 22 1.09109 0.00008
18 Stretch 11 12 1.40171 -0.00042
19 Stretch 11 14 1.46528 0.00021
20 Stretch 12 13 1.07288 -0.00019
21 Stretch 14 15 1.23218 0.00172
22 Stretch 14 16 1.22942 0.00035
23 Bend 1 2 3 122.42267 -0.00067
24 Bend 1 2 4 118.80222 0.00059
25 Bend 2 4 5 118.77816 0.00043
26 Bend 2 4 12 117.58300 -0.00017
27 Bend 3 2 4 118.77507 0.00008
28 Bend 4 5 6 119.69975 0.00024
29 Bend 4 5 17 120.31694 0.00016
30 Bend 4 12 11 114.87381 -0.00004
31 Bend 4 12 13 122.90942 0.00001
32 Bend 5 4 12 123.57606 -0.00026
33 Bend 5 6 7 112.48531 -0.00028
34 Bend 5 6 8 109.81485 0.00025
35 Bend 5 6 18 111.99281 -0.00002
36 Bend 6 5 17 119.72550 -0.00039
37 Bend 6 7 19 105.32340 -0.00041
38 Bend 6 8 9 117.63461 -0.00003
39 Bend 6 8 11 119.31826 -0.00005
40 Bend 7 6 8 112.11611 0.00001
41 Bend 7 6 18 99.83512 0.00017
42 Bend 8 6 18 110.28799 -0.00015
43 Bend 8 9 10 114.51237 0.00010
44 Bend 8 11 12 123.50794 -0.00009
45 Bend 8 11 14 120.27677 0.00014
46 Bend 9 8 11 122.40233 0.00007
47 Bend 9 10 20 106.63316 0.00009
48 Bend 9 10 21 111.15394 0.00012
49 Bend 9 10 22 110.75119 -0.00001
50 Bend 11 12 13 122.10347 0.00004
51 Bend 11 14 15 117.68140 -0.00014
52 Bend 11 14 16 118.72504 -0.00037
53 Bend 12 11 14 116.19407 -0.00005
54 Bend 15 14 16 123.58095 0.00050
55 Bend 20 10 21 109.13791 -0.00001
56 Bend 20 10 22 109.58987 -0.00006
57 Bend 21 10 22 109.51593 -0.00012
58 Torsion 1 2 4 5 -0.28034 -0.00000
59 Torsion 1 2 4 12 -177.50310 -0.00010
60 Torsion 2 4 5 6 170.07729 0.00017
61 Torsion 2 4 5 17 -4.07461 0.00014
62 Torsion 2 4 12 11 168.65320 0.00008
63 Torsion 2 4 12 13 -7.54723 -0.00003
64 Torsion 3 2 4 5 179.64359 0.00000
65 Torsion 3 2 4 12 2.42083 -0.00009
66 Torsion 4 5 6 7 -93.85693 -0.00004
67 Torsion 4 5 6 8 31.75151 -0.00004
68 Torsion 4 5 6 18 154.64023 -0.00006
69 Torsion 4 12 11 8 7.94544 -0.00008
70 Torsion 4 12 11 14 -170.37917 -0.00012
71 Torsion 5 4 12 11 -8.42497 -0.00004
72 Torsion 5 4 12 13 175.37459 -0.00015
73 Torsion 5 6 7 19 58.03812 0.00011
74 Torsion 5 6 8 9 156.90489 0.00002
75 Torsion 5 6 8 11 -32.07497 0.00002
76 Torsion 6 5 4 12 -12.87740 0.00028
77 Torsion 6 8 9 10 -90.90417 0.00012
78 Torsion 6 8 11 12 13.72360 0.00015
79 Torsion 6 8 11 14 -168.01719 0.00019
80 Torsion 7 6 5 17 80.32987 0.00003
81 Torsion 7 6 8 9 -77.27604 -0.00016
82 Torsion 7 6 8 11 93.74410 -0.00016
83 Torsion 8 6 5 17 -154.06168 0.00002
84 Torsion 8 6 7 19 -66.30988 -0.00001
85 Torsion 8 9 10 20 175.80082 -0.00003
86 Torsion 8 9 10 21 56.95323 -0.00013
87 Torsion 8 9 10 22 -65.02980 -0.00005
88 Torsion 8 11 12 13 -175.82017 0.00003
89 Torsion 8 11 14 15 135.07892 -0.00014
90 Torsion 8 11 14 16 -46.16663 -0.00043
91 Torsion 9 8 6 18 33.01595 -0.00004
92 Torsion 9 8 11 12 -175.70283 0.00014
93 Torsion 9 8 11 14 2.55638 0.00018
94 Torsion 10 9 8 11 98.37186 0.00013
95 Torsion 11 8 6 18 -155.96391 -0.00004
96 Torsion 12 4 5 17 172.97069 0.00024
97 Torsion 12 11 14 15 -46.53866 -0.00010
98 Torsion 12 11 14 16 132.21579 -0.00039
99 Torsion 13 12 11 14 5.85522 -0.00001
100 Torsion 17 5 6 18 -31.17297 0.00000
101 Torsion 18 6 7 19 176.92646 0.00007
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.47790E-07
Largest S eigenvalue : 6.46668E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.48D-07 1.50D-06 2.12D-06 5.72D-06 6.47D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2255.6
Time prior to 1st pass: 2255.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8986764215 -1.86D+03 1.81D-04 4.60D-03 2265.4
d= 0,ls=0.0,diis 2 -831.8993453723 -6.69D-04 3.10D-05 7.50D-05 2275.1
d= 0,ls=0.0,diis 3 -831.8993495086 -4.14D-06 1.67D-05 7.39D-05 2284.9
d= 0,ls=0.0,diis 4 -831.8993537807 -4.27D-06 7.83D-06 3.22D-05 2294.6
d= 0,ls=0.0,diis 5 -831.8993565038 -2.72D-06 3.21D-06 5.39D-06 2304.4
d= 0,ls=0.0,diis 6 -831.8993570039 -5.00D-07 1.37D-06 4.54D-07 2314.2
Total DFT energy = -831.899357003918
One electron energy = -3195.566037704720
Coulomb energy = 1441.303285621503
Exchange-Corr. energy = -106.107118356748
Nuclear repulsion energy = 1028.470513436047
Numeric. integr. density = 112.000062806330
Total iterative time = 58.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004191D+01
MO Center= 3.2D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565187 5 C s 118 0.452642 5 C s
Vector 16 Occ=2.000000D+00 E=-1.111001D+00
MO Center= -6.4D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389559 14 N s 422 0.270594 16 O s
393 0.265986 15 O s 368 0.165391 14 N s
426 0.157924 16 O s 397 0.152305 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101893D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390597 2 N s 6 0.268641 1 O s
64 0.266662 3 O s 10 0.157709 1 O s
68 0.155750 3 O s 39 0.150363 2 N s
Vector 18 Occ=2.000000D+00 E=-9.399052D-01
MO Center= -1.1D+00, -4.2D-01, -1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.360608 9 O s 393 -0.257248 15 O s
422 0.237082 16 O s 242 0.229435 9 O s
397 -0.176210 15 O s 426 0.154082 16 O s
Vector 19 Occ=2.000000D+00 E=-9.328895D-01
MO Center= -1.0D+00, -3.2D-01, -1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.345641 9 O s 422 -0.270345 16 O s
393 0.253570 15 O s 242 0.223141 9 O s
426 -0.195714 16 O s 397 0.176835 15 O s
Vector 20 Occ=2.000000D+00 E=-9.265116D-01
MO Center= 2.2D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356720 1 O s 64 -0.358334 3 O s
10 0.264304 1 O s 68 -0.265363 3 O s
37 -0.160373 2 N py
Vector 21 Occ=2.000000D+00 E=-8.692980D-01
MO Center= -1.9D+00, -9.3D-01, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503194 7 O s 184 0.348329 7 O s
176 -0.170775 7 O s 151 0.167702 6 C s
Vector 22 Occ=2.000000D+00 E=-7.490951D-01
MO Center= 1.1D-01, 2.0D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.253464 11 C s 93 0.240015 4 C s
325 0.212566 12 C s
Vector 23 Occ=2.000000D+00 E=-6.939726D-01
MO Center= 3.4D-01, 3.9D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.250095 4 C s 296 -0.241229 11 C s
372 0.156252 14 N s
Vector 24 Occ=2.000000D+00 E=-6.431400D-01
MO Center= -4.3D-01, -6.5D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.268217 6 C s 209 0.203939 8 C s
122 0.163802 5 C s
Vector 25 Occ=2.000000D+00 E=-5.997078D-01
MO Center= -4.2D-01, -1.6D+00, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.353404 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759497D-01
MO Center= 8.6D-02, 3.6D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.285830 12 C s 364 -0.221957 14 N s
Vector 27 Occ=2.000000D+00 E=-5.366284D-01
MO Center= 4.3D-02, -7.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.213927 5 C s 209 0.205674 8 C s
267 0.197921 10 C s 35 0.194518 2 N s
238 -0.163900 9 O s
Vector 28 Occ=2.000000D+00 E=-5.014959D-01
MO Center= -4.6D-01, -4.1D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248418 6 C s 325 0.170958 12 C s
Vector 29 Occ=2.000000D+00 E=-4.599835D-01
MO Center= -3.7D-03, 4.8D-01, -9.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218293 16 O s 422 0.202590 16 O s
364 -0.198376 14 N s 397 0.174161 15 O s
393 0.167225 15 O s
Vector 30 Occ=2.000000D+00 E=-4.453149D-01
MO Center= 9.9D-01, 7.4D-01, 7.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.197232 1 O s 68 0.183975 3 O s
6 0.180735 1 O s 35 -0.166934 2 N s
64 0.167701 3 O s
Vector 31 Occ=2.000000D+00 E=-4.189526D-01
MO Center= -5.2D-01, 3.7D-01, -1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.265587 14 N px 361 0.175133 14 N px
369 0.166784 14 N px 220 0.162039 8 C pz
Vector 32 Occ=2.000000D+00 E=-4.087767D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228420 2 N px 38 -0.185756 2 N pz
37 -0.151654 2 N py
Vector 33 Occ=2.000000D+00 E=-4.041961D-01
MO Center= -5.9D-01, 9.8D-02, -1.8D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.184673 15 O s 426 -0.184244 16 O s
395 0.156621 15 O py 422 -0.150244 16 O s
Vector 34 Occ=2.000000D+00 E=-4.025061D-01
MO Center= -7.9D-02, 2.1D-01, -8.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.158974 15 O s 366 0.153705 14 N py
Vector 35 Occ=2.000000D+00 E=-3.932641D-01
MO Center= 1.6D+00, 9.7D-01, 1.5D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.234068 1 O s 68 -0.208801 3 O s
6 0.187430 1 O s 9 0.173762 1 O pz
37 0.166417 2 N py 64 -0.166730 3 O s
38 -0.160564 2 N pz 66 -0.160207 3 O py
Vector 36 Occ=2.000000D+00 E=-3.827187D-01
MO Center= -1.2D-03, -2.8D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.184727 4 C s
Vector 37 Occ=2.000000D+00 E=-3.667154D-01
MO Center= -1.1D+00, -6.9D-01, 4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.210618 7 O py
Vector 38 Occ=2.000000D+00 E=-3.541687D-01
MO Center= -6.4D-01, -1.3D+00, -6.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.166670 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494054D-01
MO Center= -9.0D-01, -1.6D+00, -9.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.188564 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.196288D-01
MO Center= -3.5D-01, -1.1D+00, -6.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.138044 10 C py 497 0.135881 22 H s
Vector 41 Occ=2.000000D+00 E=-3.063861D-01
MO Center= -8.6D-01, -1.3D+00, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.181492 6 C py 181 0.161062 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015079D-01
MO Center= -1.9D-01, -3.2D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.143049 12 C py 123 0.135044 5 C px
209 0.133316 8 C s
Vector 43 Occ=2.000000D+00 E=-2.634563D-01
MO Center= -2.3D-02, -5.6D-01, 9.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.169885 17 H s 125 0.163596 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.445377D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.235267 9 O px 243 0.205248 9 O px
235 0.162282 9 O px 268 -0.156597 10 C px
477 0.157219 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353037D-01
MO Center= -1.0D+00, -8.8D-01, 9.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.185416 7 O py 184 -0.178659 7 O s
Vector 46 Occ=2.000000D+00 E=-2.190386D-01
MO Center= -3.9D-01, 1.0D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.140411 12 C px
Vector 47 Occ=2.000000D+00 E=-2.034988D-01
MO Center= -6.1D-01, 7.6D-01, -2.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.254736 15 O px 398 0.229217 15 O px
423 -0.207564 16 O px 427 -0.188551 16 O px
390 0.175687 15 O px
Vector 48 Occ=2.000000D+00 E=-1.989829D-01
MO Center= -3.2D-01, 6.9D-01, -1.7D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.221581 16 O px 372 0.219556 14 N s
427 -0.203440 16 O px 307 0.188385 11 C pz
394 0.160037 15 O px 425 -0.156082 16 O pz
396 -0.152770 15 O pz 419 -0.152704 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948952D-01
MO Center= 2.3D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.239742 3 O px 69 0.218797 3 O px
7 -0.200141 1 O px 11 -0.182860 1 O px
9 0.177315 1 O pz 61 0.164986 3 O px
13 0.159537 1 O pz 8 0.156832 1 O py
67 -0.151804 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.924379D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.194978 3 O pz 7 0.188566 1 O px
71 0.186918 3 O pz 11 0.170719 1 O px
43 0.165432 2 N s 65 0.154024 3 O px
Vector 51 Occ=2.000000D+00 E=-1.830157D-01
MO Center= -4.9D-01, 6.4D-01, -1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.262403 15 O pz 424 0.249556 16 O py
400 0.247558 15 O pz 428 0.222346 16 O py
392 0.181445 15 O pz 420 0.174471 16 O py
Vector 52 Occ=2.000000D+00 E=-1.729179D-01
MO Center= -1.3D+00, -1.0D+00, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.211166 8 C py 162 0.205924 6 C pz
183 0.198036 7 O pz 187 0.186522 7 O pz
241 0.169840 9 O pz 132 0.160805 5 C py
245 0.161563 9 O pz 181 0.160708 7 O px
240 -0.157204 9 O py 244 -0.155196 9 O py
Vector 53 Occ=2.000000D+00 E=-1.718224D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.258652 3 O pz 8 0.255731 1 O py
71 -0.237240 3 O pz 12 0.232211 1 O py
7 0.181104 1 O px 131 -0.181393 5 C px
63 -0.180003 3 O pz 4 0.178725 1 O py
11 0.174503 1 O px 65 -0.155558 3 O px
Vector 54 Occ=2.000000D+00 E=-1.455950D-01
MO Center= -1.3D+00, -1.1D+00, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.237147 7 O pz 187 0.232003 7 O pz
241 -0.200895 9 O pz 245 -0.199897 9 O pz
179 0.165337 7 O pz 219 -0.151317 8 C py
244 0.150174 9 O py
Vector 55 Occ=2.000000D+00 E=-1.306148D-01
MO Center= -1.7D-01, -6.1D-02, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.175003 11 C px
Vector 56 Occ=2.000000D+00 E=-4.860131D-02
MO Center= -2.1D-01, -3.7D-01, 5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.182824 12 C px 210 0.181173 8 C px
214 0.179826 8 C px 326 -0.176800 12 C px
219 -0.158846 8 C py
Vector 57 Occ=0.000000D+00 E= 3.334241D-02
MO Center= 1.6D+00, 8.2D-01, 1.8D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.258018 2 N px 220 -0.245065 8 C pz
161 -0.237668 6 C py 36 0.222293 2 N px
307 0.202698 11 C pz 42 -0.200477 2 N pz
41 -0.176185 2 N py 69 -0.173006 3 O px
38 -0.171831 2 N pz 11 -0.167168 1 O px
Vector 58 Occ=0.000000D+00 E= 3.616517D-02
MO Center= -5.8D-01, 6.9D-01, -2.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.389534 14 N px 365 0.330772 14 N px
220 -0.261859 8 C pz 427 -0.257930 16 O px
398 -0.253447 15 O px 352 -0.235902 13 H s
373 0.228558 14 N px 423 -0.226113 16 O px
394 -0.222975 15 O px 361 0.220531 14 N px
Vector 59 Occ=0.000000D+00 E= 8.275085D-02
MO Center= -7.2D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.227263 10 C s 479 -2.067041 20 H s
489 -1.696238 21 H s 220 1.621469 8 C pz
219 1.354816 8 C py 499 -1.250222 22 H s
161 -1.154664 6 C py 459 -1.048480 18 H s
271 0.895904 10 C s 246 -0.827741 9 O s
Vector 60 Occ=0.000000D+00 E= 1.036248D-01
MO Center= -3.3D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.676495 17 H s 133 -2.682404 5 C pz
479 -2.424498 20 H s 459 2.337791 18 H s
131 -1.941644 5 C px 161 1.896654 6 C py
102 1.774260 4 C px 275 1.764524 10 C s
43 -1.455259 2 N s 217 -1.380662 8 C s
Vector 61 Occ=0.000000D+00 E= 1.103262D-01
MO Center= -1.4D+00, -3.9D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.001426 13 H s 161 2.746909 6 C py
479 -2.321321 20 H s 335 2.309270 12 C py
459 2.236668 18 H s 489 2.188135 21 H s
469 -1.791963 19 H s 133 -1.320097 5 C pz
449 1.149065 17 H s 160 -1.048066 6 C px
Vector 62 Occ=0.000000D+00 E= 1.169047D-01
MO Center= -2.7D-01, -2.0D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.424307 10 C s 459 3.606608 18 H s
219 3.567193 8 C py 352 -3.417514 13 H s
335 3.364253 12 C py 499 -3.380475 22 H s
479 3.291612 20 H s 217 -3.130630 8 C s
162 -2.428600 6 C pz 103 -2.340812 4 C py
Vector 63 Occ=0.000000D+00 E= 1.277464D-01
MO Center= -5.2D-01, 3.5D-01, 1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.521835 13 H s 335 -3.371934 12 C py
275 3.097106 10 C s 220 2.871187 8 C pz
307 -2.620836 11 C pz 479 2.583137 20 H s
489 -2.097457 21 H s 469 -2.015289 19 H s
333 -1.968878 12 C s 306 1.744434 11 C py
Vector 64 Occ=0.000000D+00 E= 1.299686D-01
MO Center= 5.9D-01, -1.8D+00, 1.5D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.673296 17 H s 133 -5.536472 5 C pz
131 -4.638554 5 C px 459 -4.563115 18 H s
161 -3.964598 6 C py 352 -3.946044 13 H s
335 3.384537 12 C py 219 2.999059 8 C py
217 -2.320502 8 C s 104 2.202205 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.372475D-01
MO Center= 8.6D-02, -5.7D-01, -6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 2.244417 22 H s 489 -2.156046 21 H s
459 2.140527 18 H s 352 -1.801909 13 H s
335 1.427014 12 C py 161 1.129426 6 C py
278 1.016371 10 C pz 220 0.918919 8 C pz
479 0.731240 20 H s 131 0.704687 5 C px
Vector 66 Occ=0.000000D+00 E= 1.405362D-01
MO Center= -2.0D-01, -1.4D+00, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.987946 18 H s 161 3.779533 6 C py
499 2.895892 22 H s 307 -2.639400 11 C pz
104 -2.603526 4 C pz 489 -2.441839 21 H s
275 1.863695 10 C s 372 -1.803882 14 N s
449 -1.534798 17 H s 160 1.518072 6 C px
Vector 67 Occ=0.000000D+00 E= 1.482943D-01
MO Center= -8.5D-03, -2.0D+00, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.116623 18 H s 219 4.821067 8 C py
43 -4.332087 2 N s 104 3.637312 4 C pz
217 -3.362312 8 C s 130 3.320427 5 C s
489 3.277483 21 H s 131 -3.168613 5 C px
275 3.125031 10 C s 101 3.069424 4 C s
Vector 68 Occ=0.000000D+00 E= 1.629981D-01
MO Center= 2.6D-01, 1.4D-02, 3.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.365585 2 N s 459 -5.004904 18 H s
102 -4.270337 4 C px 104 -4.155179 4 C pz
161 -3.832562 6 C py 449 3.571739 17 H s
307 -3.490138 11 C pz 489 3.254974 21 H s
499 -2.281221 22 H s 372 -2.134647 14 N s
Vector 69 Occ=0.000000D+00 E= 1.798250D-01
MO Center= -1.0D-01, -1.7D+00, 4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.996814 18 H s 449 -3.105833 17 H s
489 -2.905661 21 H s 160 2.813841 6 C px
131 2.741574 5 C px 479 2.747658 20 H s
161 2.720326 6 C py 276 2.377225 10 C px
499 -2.167100 22 H s 133 2.025031 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.811917D-01
MO Center= -1.3D-01, -9.1D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.367464 14 N s 307 3.989833 11 C pz
161 -3.635036 6 C py 479 -2.697122 20 H s
489 2.525639 21 H s 278 -2.185714 10 C pz
306 -2.033772 11 C py 430 -1.997152 16 O s
188 1.938480 7 O s 449 -1.867629 17 H s
Vector 71 Occ=0.000000D+00 E= 1.872260D-01
MO Center= 2.2D-02, 2.0D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.216337 11 C pz 372 5.286991 14 N s
459 -4.963235 18 H s 161 -4.856608 6 C py
217 -4.737482 8 C s 103 -3.926493 4 C py
352 3.779375 13 H s 219 3.322878 8 C py
304 -3.289356 11 C s 159 -2.927256 6 C s
Vector 72 Occ=0.000000D+00 E= 1.903370D-01
MO Center= -2.6D-01, -1.1D+00, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.184282 10 C s 161 -5.516984 6 C py
459 -4.972553 18 H s 220 4.602941 8 C pz
219 3.675192 8 C py 102 -2.548305 4 C px
306 -2.510054 11 C py 278 2.331107 10 C pz
132 2.297335 5 C py 130 -2.255110 5 C s
Vector 73 Occ=0.000000D+00 E= 1.971919D-01
MO Center= -6.8D-01, 6.2D-01, 6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.205867 2 N s 275 -4.741343 10 C s
220 -4.660834 8 C pz 307 4.559723 11 C pz
372 4.380644 14 N s 72 -2.904422 3 O s
102 -2.667936 4 C px 217 -2.584762 8 C s
103 -2.517623 4 C py 304 -2.264898 11 C s
Vector 74 Occ=0.000000D+00 E= 2.000466D-01
MO Center= -7.9D-01, -8.0D-01, -6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.566748 10 C s 220 8.952405 8 C pz
459 -4.842010 18 H s 219 4.750489 8 C py
277 3.952861 10 C py 161 -3.850199 6 C py
499 -3.531608 22 H s 131 3.363709 5 C px
162 2.255900 6 C pz 372 2.205917 14 N s
Vector 75 Occ=0.000000D+00 E= 2.010743D-01
MO Center= -4.3D-01, -2.5D+00, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.547691 10 C s 161 -6.282431 6 C py
43 4.921457 2 N s 219 4.884783 8 C py
459 -4.392331 18 H s 489 -4.388944 21 H s
103 -4.323825 4 C py 130 4.083416 5 C s
217 -3.978044 8 C s 162 -3.617630 6 C pz
Vector 76 Occ=0.000000D+00 E= 2.108601D-01
MO Center= -5.0D-01, -1.2D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.126164 6 C pz 217 7.096495 8 C s
131 4.459428 5 C px 459 -4.194410 18 H s
159 3.868619 6 C s 275 -3.719530 10 C s
306 -3.651355 11 C py 132 3.080467 5 C py
336 -2.923838 12 C pz 489 2.908479 21 H s
Vector 77 Occ=0.000000D+00 E= 2.147666D-01
MO Center= -5.5D-01, -1.9D+00, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.050899 10 C s 372 -6.132711 14 N s
479 -5.204659 20 H s 307 -5.162890 11 C pz
161 4.593569 6 C py 401 4.323179 15 O s
219 -3.651655 8 C py 217 3.457789 8 C s
449 3.428732 17 H s 220 3.317710 8 C pz
Vector 78 Occ=0.000000D+00 E= 2.190583D-01
MO Center= -2.3D-01, -1.3D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.508065 10 C s 401 -4.841269 15 O s
499 -3.469763 22 H s 132 3.362561 5 C py
334 -3.250150 12 C px 374 3.051624 14 N py
102 2.950749 4 C px 162 2.917124 6 C pz
305 2.607751 11 C px 372 2.450167 14 N s
Vector 79 Occ=0.000000D+00 E= 2.228388D-01
MO Center= -4.7D-01, -5.4D-01, 4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -7.711044 11 C pz 372 -7.740239 14 N s
104 -7.148859 4 C pz 43 7.064894 2 N s
160 5.840204 6 C px 220 5.611021 8 C pz
219 4.758835 8 C py 275 4.308781 10 C s
336 3.583968 12 C pz 132 3.298001 5 C py
Vector 80 Occ=0.000000D+00 E= 2.288658D-01
MO Center= 4.5D-01, -5.4D-01, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.986706 8 C py 275 10.336630 10 C s
217 -10.247793 8 C s 131 -8.456444 5 C px
335 8.476275 12 C py 162 -6.985136 6 C pz
103 -6.759341 4 C py 305 6.461451 11 C px
352 -6.174196 13 H s 133 -5.983726 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.331832D-01
MO Center= 8.8D-02, -8.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.423294 10 C s 217 8.033803 8 C s
132 6.992546 5 C py 220 6.606730 8 C pz
131 6.127580 5 C px 219 -5.948806 8 C py
104 -5.673465 4 C pz 130 -5.208554 5 C s
43 5.123425 2 N s 305 -5.142260 11 C px
Vector 82 Occ=0.000000D+00 E= 2.383046D-01
MO Center= 4.3D-01, 7.3D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.573958 2 N s 335 -6.469770 12 C py
352 5.763158 13 H s 220 5.097396 8 C pz
102 -4.161114 4 C px 275 4.031641 10 C s
131 3.745175 5 C px 499 -3.328146 22 H s
430 -2.993985 16 O s 130 -2.674514 5 C s
Vector 83 Occ=0.000000D+00 E= 2.400936D-01
MO Center= -1.9D-01, -8.9D-02, 5.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.605318 2 N s 218 6.717959 8 C px
335 5.822370 12 C py 161 5.460697 6 C py
352 -5.327296 13 H s 104 -4.599361 4 C pz
305 -4.573048 11 C px 72 -3.908738 3 O s
102 -3.649801 4 C px 131 3.662614 5 C px
Vector 84 Occ=0.000000D+00 E= 2.439655D-01
MO Center= -1.8D-01, -1.0D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.886899 10 C s 217 6.537229 8 C s
449 -6.532406 17 H s 459 5.811098 18 H s
103 4.792357 4 C py 161 4.759336 6 C py
131 4.568614 5 C px 306 -4.496901 11 C py
133 4.468323 5 C pz 219 -4.489380 8 C py
Vector 85 Occ=0.000000D+00 E= 2.507995D-01
MO Center= -8.3D-01, -6.5D-01, -4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.116493 6 C pz 160 8.088317 6 C px
130 -7.525431 5 C s 219 -6.172551 8 C py
335 -6.159707 12 C py 103 5.964712 4 C py
217 5.841043 8 C s 131 5.097249 5 C px
218 -5.067397 8 C px 101 -4.826906 4 C s
Vector 86 Occ=0.000000D+00 E= 2.531930D-01
MO Center= 1.3D-01, -1.8D+00, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.883366 5 C pz 449 -9.892676 17 H s
459 8.329533 18 H s 43 6.812226 2 N s
275 6.026837 10 C s 104 -5.949023 4 C pz
161 5.933044 6 C py 131 5.549081 5 C px
220 3.125855 8 C pz 336 3.079039 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.588990D-01
MO Center= 9.4D-02, -3.0D-01, 9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.414648 6 C pz 131 9.649587 5 C px
217 9.571395 8 C s 220 9.352876 8 C pz
130 -7.144992 5 C s 104 -6.361415 4 C pz
159 6.261996 6 C s 101 -6.072968 4 C s
459 -5.967849 18 H s 103 5.549156 4 C py
Vector 88 Occ=0.000000D+00 E= 2.677821D-01
MO Center= -3.9D-01, -4.8D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.306786 14 N s 218 -6.989760 8 C px
102 6.449379 4 C px 160 6.083166 6 C px
305 5.613523 11 C px 430 -5.567387 16 O s
459 5.542849 18 H s 307 5.403255 11 C pz
334 -4.993457 12 C px 161 4.772078 6 C py
Vector 89 Occ=0.000000D+00 E= 2.686853D-01
MO Center= -2.1D-01, -1.2D-01, -9.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.437062 5 C px 162 8.943514 6 C pz
305 -8.254579 11 C px 132 7.254559 5 C py
217 6.639533 8 C s 102 -6.091918 4 C px
130 -6.044147 5 C s 101 -5.597107 4 C s
160 5.190148 6 C px 219 -4.835910 8 C py
Vector 90 Occ=0.000000D+00 E= 2.757725D-01
MO Center= -2.3D-01, -5.0D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.973257 6 C pz 336 -8.288160 12 C pz
307 7.619109 11 C pz 131 6.267651 5 C px
217 4.448670 8 C s 133 -4.335044 5 C pz
132 4.188254 5 C py 459 -4.084361 18 H s
352 -3.600528 13 H s 102 -3.459642 4 C px
Vector 91 Occ=0.000000D+00 E= 2.826237D-01
MO Center= 8.1D-02, -1.2D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -9.521125 4 C pz 43 8.717630 2 N s
307 -6.865961 11 C pz 14 -6.326042 1 O s
220 5.620904 8 C pz 161 5.572734 6 C py
133 5.048580 5 C pz 46 4.527760 2 N pz
372 -4.237127 14 N s 102 -4.133241 4 C px
Vector 92 Occ=0.000000D+00 E= 2.868028D-01
MO Center= 3.1D-01, 1.7D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -16.576973 14 N s 220 15.507254 8 C pz
307 -14.443375 11 C pz 132 13.672679 5 C py
217 13.181211 8 C s 131 12.867472 5 C px
162 11.786536 6 C pz 160 9.790792 6 C px
159 8.591547 6 C s 101 -8.537896 4 C s
Vector 93 Occ=0.000000D+00 E= 2.884361D-01
MO Center= 1.0D-01, 6.7D-02, 9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.788607 8 C s 131 18.605398 5 C px
162 17.115654 6 C pz 132 16.427824 5 C py
160 15.295466 6 C px 130 -15.189156 5 C s
220 15.169619 8 C pz 104 -14.497868 4 C pz
219 -13.593229 8 C py 101 -13.238576 4 C s
Vector 94 Occ=0.000000D+00 E= 2.906699D-01
MO Center= 1.1D-01, 2.2D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.108412 2 N s 306 -8.791328 11 C py
104 -8.351406 4 C pz 102 -8.165657 4 C px
161 -6.357261 6 C py 374 5.479359 14 N py
220 5.230368 8 C pz 401 -5.191430 15 O s
132 4.941330 5 C py 335 4.936826 12 C py
Vector 95 Occ=0.000000D+00 E= 2.941453D-01
MO Center= -2.8D-01, -2.5D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.383432 11 C pz 103 -11.021887 4 C py
161 -10.131753 6 C py 219 9.864799 8 C py
220 -9.263612 8 C pz 217 -9.103918 8 C s
372 9.108888 14 N s 45 6.578680 2 N py
72 -6.605958 3 O s 104 6.589906 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.015961D-01
MO Center= 7.3D-02, -3.4D-02, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.923397 2 N s 220 -11.191411 8 C pz
102 -9.286056 4 C px 219 -8.822061 8 C py
275 -7.212406 10 C s 306 7.089496 11 C py
14 -6.646667 1 O s 104 -6.620704 4 C pz
217 -5.738965 8 C s 372 -5.656311 14 N s
Vector 97 Occ=0.000000D+00 E= 3.070951D-01
MO Center= -5.5D-02, -2.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.991647 5 C px 162 12.853367 6 C pz
217 11.597642 8 C s 219 -11.539612 8 C py
372 10.309870 14 N s 130 -9.574796 5 C s
101 -8.070953 4 C s 307 8.010578 11 C pz
132 7.953745 5 C py 336 -7.817589 12 C pz
Vector 98 Occ=0.000000D+00 E= 3.137319D-01
MO Center= 3.1D-01, -5.4D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.430391 14 N s 307 10.107394 11 C pz
219 7.736518 8 C py 306 -6.292357 11 C py
275 5.960770 10 C s 161 -5.915734 6 C py
159 -3.916088 6 C s 401 -3.910241 15 O s
305 3.314331 11 C px 336 -3.187605 12 C pz
Vector 99 Occ=0.000000D+00 E= 3.234051D-01
MO Center= 3.8D-01, 1.9D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.325084 2 N s 162 6.422378 6 C pz
104 -5.631465 4 C pz 130 -4.986138 5 C s
132 4.658739 5 C py 160 4.415456 6 C px
217 4.069159 8 C s 218 -3.987423 8 C px
97 -3.898626 4 C s 220 3.830066 8 C pz
Vector 100 Occ=0.000000D+00 E= 3.315244D-01
MO Center= -6.8D-01, -7.7D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.523367 10 C s 307 -10.061705 11 C pz
219 9.479294 8 C py 220 8.124807 8 C pz
372 -7.894868 14 N s 336 7.054885 12 C pz
162 -5.324278 6 C pz 217 -5.133175 8 C s
430 5.028023 16 O s 459 -4.641642 18 H s
Vector 101 Occ=0.000000D+00 E= 3.359477D-01
MO Center= 6.5D-01, 3.8D-01, 9.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.524240 2 N s 217 -11.897100 8 C s
103 -9.961804 4 C py 219 8.889688 8 C py
372 -8.581465 14 N s 102 -8.176464 4 C px
160 -7.309357 6 C px 162 -6.820276 6 C pz
131 -6.217933 5 C px 220 -5.874561 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.386899D-01
MO Center= 4.3D-01, -3.6D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.214914 8 C s 219 -17.743615 8 C py
162 14.805418 6 C pz 131 14.407296 5 C px
103 11.721333 4 C py 130 -11.605787 5 C s
160 11.492773 6 C px 101 -10.181391 4 C s
220 9.794328 8 C pz 104 -9.731424 4 C pz
Vector 103 Occ=0.000000D+00 E= 3.452914D-01
MO Center= -7.7D-01, -6.7D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.304185 14 N s 307 5.789225 11 C pz
43 5.186211 2 N s 401 -5.187752 15 O s
132 -4.073719 5 C py 304 -3.632904 11 C s
159 -3.331790 6 C s 217 -3.192625 8 C s
131 -3.100505 5 C px 97 -3.035371 4 C s
Vector 104 Occ=0.000000D+00 E= 3.520989D-01
MO Center= -4.4D-01, -3.9D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.905677 11 C pz 275 -8.902256 10 C s
220 -8.018231 8 C pz 104 7.791391 4 C pz
336 -6.796592 12 C pz 306 -4.796516 11 C py
133 -4.586174 5 C pz 43 -4.315556 2 N s
305 4.056785 11 C px 372 3.775851 14 N s
Vector 105 Occ=0.000000D+00 E= 3.623714D-01
MO Center= -3.5D-01, -6.2D-02, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.351036 8 C pz 275 12.500070 10 C s
131 9.292866 5 C px 101 -8.821623 4 C s
130 -8.834593 5 C s 307 -8.765150 11 C pz
132 8.269083 5 C py 162 7.869316 6 C pz
160 7.720911 6 C px 104 -7.222156 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.676557D-01
MO Center= -2.7D-01, 3.2D-02, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.774760 5 C px 104 -6.388429 4 C pz
217 6.252787 8 C s 372 6.231244 14 N s
130 -5.908789 5 C s 220 5.261820 8 C pz
101 -5.216568 4 C s 305 -5.022164 11 C px
133 4.841125 5 C pz 132 4.800181 5 C py
Vector 107 Occ=0.000000D+00 E= 3.709728D-01
MO Center= 2.2D-01, -8.0D-02, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.993870 14 N s 217 -13.296631 8 C s
220 -13.148982 8 C pz 131 -12.550798 5 C px
132 -9.962904 5 C py 162 -9.705210 6 C pz
307 9.049353 11 C pz 101 8.526695 4 C s
159 -8.028732 6 C s 130 7.401001 5 C s
Vector 108 Occ=0.000000D+00 E= 3.762715D-01
MO Center= 3.7D-01, 8.5D-02, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 8.053507 11 C pz 336 -7.146583 12 C pz
372 4.414688 14 N s 132 -4.391819 5 C py
374 -4.379017 14 N py 104 4.279503 4 C pz
133 3.969120 5 C pz 334 -3.931109 12 C px
449 -3.803259 17 H s 219 -3.604106 8 C py
Vector 109 Occ=0.000000D+00 E= 3.820444D-01
MO Center= 3.2D-01, -6.1D-01, 9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.257452 5 C px 220 14.477622 8 C pz
217 14.084005 8 C s 162 11.917334 6 C pz
132 10.638781 5 C py 160 9.584289 6 C px
130 -9.348894 5 C s 133 9.148858 5 C pz
306 -9.109425 11 C py 101 -8.810121 4 C s
Vector 110 Occ=0.000000D+00 E= 3.868720D-01
MO Center= -1.8D-01, -4.6D-02, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.714499 10 C s 336 6.569091 12 C pz
218 5.644446 8 C px 130 5.178967 5 C s
131 -5.058181 5 C px 307 -4.927971 11 C pz
334 4.769799 12 C px 160 -4.525116 6 C px
162 -4.334319 6 C pz 43 -4.251297 2 N s
Vector 111 Occ=0.000000D+00 E= 3.931232D-01
MO Center= -7.6D-02, -6.3D-01, -3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.606064 10 C s 219 10.943651 8 C py
217 -10.752928 8 C s 132 -7.434782 5 C py
131 -6.459644 5 C px 162 -6.280284 6 C pz
130 5.890965 5 C s 101 5.296267 4 C s
159 -5.320461 6 C s 305 4.671043 11 C px
Vector 112 Occ=0.000000D+00 E= 3.960988D-01
MO Center= 2.2D-01, 2.8D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.953464 8 C py 161 -9.115548 6 C py
275 7.684676 10 C s 103 -6.634779 4 C py
130 6.218152 5 C s 217 -6.053057 8 C s
43 -5.618386 2 N s 335 5.544559 12 C py
155 5.266077 6 C s 101 5.200107 4 C s
Vector 113 Occ=0.000000D+00 E= 3.970988D-01
MO Center= 2.0D-01, 3.7D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.853868 8 C pz 275 12.147132 10 C s
130 -9.526786 5 C s 104 -8.045132 4 C pz
101 -7.512706 4 C s 162 7.279111 6 C pz
131 6.736622 5 C px 307 -6.684275 11 C pz
132 5.794620 5 C py 46 5.215080 2 N pz
Vector 114 Occ=0.000000D+00 E= 4.019864D-01
MO Center= -1.8D-01, -5.8D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.969200 10 C s 220 13.024595 8 C pz
335 -9.905039 12 C py 130 -9.527373 5 C s
162 9.279157 6 C pz 218 -8.855131 8 C px
160 8.038434 6 C px 334 -7.985535 12 C px
161 -7.600012 6 C py 352 7.382513 13 H s
Vector 115 Occ=0.000000D+00 E= 4.151470D-01
MO Center= -8.6D-01, -8.4D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.916215 11 C pz 220 -12.623948 8 C pz
217 -11.674043 8 C s 103 -9.100232 4 C py
162 -8.985438 6 C pz 160 -8.677581 6 C px
104 8.524620 4 C pz 372 8.068663 14 N s
130 7.955719 5 C s 101 7.407255 4 C s
Vector 116 Occ=0.000000D+00 E= 4.179608D-01
MO Center= 2.2D-01, 2.4D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 8.222011 11 C pz 336 -6.815314 12 C pz
104 6.719448 4 C pz 161 -6.045530 6 C py
335 5.771831 12 C py 133 -5.141068 5 C pz
305 4.791588 11 C px 372 4.125877 14 N s
219 3.972778 8 C py 155 3.948103 6 C s
Vector 117 Occ=0.000000D+00 E= 4.201569D-01
MO Center= -5.1D-01, -3.7D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.746745 6 C py 307 -9.610848 11 C pz
459 8.227891 18 H s 275 6.291059 10 C s
305 5.759592 11 C px 306 5.451895 11 C py
220 5.195504 8 C pz 217 -5.056132 8 C s
372 -4.398078 14 N s 46 -4.277011 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.246267D-01
MO Center= -4.1D-01, -2.6D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.235192 4 C py 220 8.842734 8 C pz
307 -8.506837 11 C pz 372 -7.437903 14 N s
45 -7.226682 2 N py 161 7.177257 6 C py
217 6.278341 8 C s 335 -5.112184 12 C py
72 4.994917 3 O s 133 4.852153 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337313D-01
MO Center= -1.5D-01, -4.3D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 9.770619 14 N py 133 8.010372 5 C pz
449 -6.456698 17 H s 430 6.347315 16 O s
104 -6.056497 4 C pz 220 -5.799043 8 C pz
132 -5.695608 5 C py 219 -5.627002 8 C py
131 5.392991 5 C px 161 5.256095 6 C py
Vector 120 Occ=0.000000D+00 E= 4.393326D-01
MO Center= 5.0D-01, 1.6D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 5.194354 8 C pz 132 5.046540 5 C py
373 -4.644430 14 N px 300 4.570050 11 C s
217 4.411028 8 C s 102 4.271523 4 C px
336 -4.143908 12 C pz 305 3.912052 11 C px
459 -3.854504 18 H s 334 -3.690137 12 C px
Vector 121 Occ=0.000000D+00 E= 4.396700D-01
MO Center= -3.5D-01, -2.8D-02, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.096530 5 C py 220 10.345406 8 C pz
162 8.948592 6 C pz 217 8.163936 8 C s
160 7.398794 6 C px 372 6.231141 14 N s
130 -6.036149 5 C s 101 -5.688332 4 C s
45 5.014959 2 N py 104 -4.840871 4 C pz
Vector 122 Occ=0.000000D+00 E= 4.453128D-01
MO Center= -4.9D-01, 3.4D-01, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.733990 8 C py 335 9.206088 12 C py
306 -8.363907 11 C py 104 8.185566 4 C pz
131 -6.511101 5 C px 374 5.657490 14 N py
46 -5.438225 2 N pz 162 -5.361972 6 C pz
132 -5.309783 5 C py 305 4.658846 11 C px
Vector 123 Occ=0.000000D+00 E= 4.510661D-01
MO Center= -1.5D-01, 1.1D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.195985 11 C pz 336 -6.836856 12 C pz
218 -6.270946 8 C px 104 5.639146 4 C pz
305 5.395701 11 C px 306 -5.166259 11 C py
375 -4.682774 14 N pz 162 4.459389 6 C pz
275 4.390450 10 C s 44 4.367732 2 N px
Vector 124 Occ=0.000000D+00 E= 4.527627D-01
MO Center= -7.7D-01, -3.2D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.900215 8 C pz 372 7.688177 14 N s
275 7.433029 10 C s 430 -6.558933 16 O s
160 6.313315 6 C px 374 -6.174691 14 N py
133 5.709995 5 C pz 104 -5.246065 4 C pz
218 -5.027737 8 C px 375 -4.282112 14 N pz
Vector 125 Occ=0.000000D+00 E= 4.582084D-01
MO Center= -1.4D+00, -2.9D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.310355 8 C pz 307 -6.767569 11 C pz
275 5.805768 10 C s 218 -5.198414 8 C px
219 5.060739 8 C py 43 4.841808 2 N s
305 4.730686 11 C px 300 -4.495899 11 C s
335 4.325899 12 C py 248 -3.745067 9 O py
Vector 126 Occ=0.000000D+00 E= 4.661168D-01
MO Center= 7.1D-02, -2.6D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.873465 8 C s 220 16.137868 8 C pz
103 14.899386 4 C py 131 13.353569 5 C px
219 -12.776678 8 C py 130 -11.517541 5 C s
162 10.498638 6 C pz 101 -10.235979 4 C s
159 10.022498 6 C s 307 -8.427161 11 C pz
Vector 127 Occ=0.000000D+00 E= 4.678367D-01
MO Center= -8.3D-01, -2.6D-01, 2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.763871 6 C pz 131 7.845880 5 C px
43 -7.097065 2 N s 217 6.763586 8 C s
372 5.866597 14 N s 430 -5.514840 16 O s
132 4.606893 5 C py 159 4.527950 6 C s
219 -4.526230 8 C py 220 4.267942 8 C pz
Vector 128 Occ=0.000000D+00 E= 4.737245D-01
MO Center= -3.9D-02, -2.5D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.524515 2 N s 307 9.186214 11 C pz
336 -9.200105 12 C pz 375 -6.525912 14 N pz
131 6.219188 5 C px 162 5.529471 6 C pz
72 -5.460525 3 O s 219 -4.921870 8 C py
217 4.417565 8 C s 449 -4.328389 17 H s
Vector 129 Occ=0.000000D+00 E= 4.769642D-01
MO Center= -2.7D-01, 1.3D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.432748 14 N s 162 8.577649 6 C pz
131 6.135730 5 C px 219 -5.844665 8 C py
401 -5.180343 15 O s 217 5.052164 8 C s
104 -4.855501 4 C pz 188 -4.536142 7 O s
14 -3.901086 1 O s 375 3.781991 14 N pz
Vector 130 Occ=0.000000D+00 E= 4.796348D-01
MO Center= 4.8D-02, -9.2D-02, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.866037 8 C pz 131 14.949481 5 C px
217 13.196172 8 C s 104 -11.053299 4 C pz
101 -9.851552 4 C s 307 -9.737992 11 C pz
132 9.325071 5 C py 130 -9.023486 5 C s
159 8.209196 6 C s 306 -7.411186 11 C py
Vector 131 Occ=0.000000D+00 E= 4.839977D-01
MO Center= 1.3D-01, -8.2D-02, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.985454 14 N s 43 7.612662 2 N s
430 -6.649041 16 O s 155 -5.083933 6 C s
161 4.972731 6 C py 14 -4.889898 1 O s
335 4.753169 12 C py 401 -4.366518 15 O s
46 4.245016 2 N pz 352 -4.106323 13 H s
Vector 132 Occ=0.000000D+00 E= 4.931355D-01
MO Center= -9.5D-02, -5.1D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.346688 6 C px 131 12.095285 5 C px
133 11.125035 5 C pz 217 9.408155 8 C s
132 8.627033 5 C py 459 7.948179 18 H s
101 -7.566786 4 C s 220 7.550159 8 C pz
372 7.546839 14 N s 130 -7.327963 5 C s
Vector 133 Occ=0.000000D+00 E= 4.976504D-01
MO Center= -5.5D-01, 2.8D-02, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 17.336063 14 N s 217 -15.906157 8 C s
160 -14.545061 6 C px 162 -14.589366 6 C pz
132 -13.230206 5 C py 220 -11.970008 8 C pz
131 -11.820518 5 C px 218 10.706568 8 C px
130 9.803991 5 C s 101 9.689068 4 C s
Vector 134 Occ=0.000000D+00 E= 5.048820D-01
MO Center= -1.7D-01, 1.2D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.427986 5 C px 103 7.573894 4 C py
43 -7.370298 2 N s 217 7.074400 8 C s
372 -6.883923 14 N s 72 6.587868 3 O s
104 -6.604513 4 C pz 45 -5.911759 2 N py
130 -5.918946 5 C s 305 -5.859257 11 C px
center of mass
--------------
x = -0.10200299 y = -0.07142364 z = 0.03412320
moments of inertia (a.u.)
------------------
4217.182888175787 -831.885552990364 -1141.088379750552
-831.885552990364 4217.387894375685 -233.710900342747
-1141.088379750552 -233.710900342747 2952.449998128442
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.066989 7.271756 7.271756 -14.476523
1 0 1 0 -0.941212 8.518782 8.518782 -17.978776
1 0 0 1 -0.655324 -1.537429 -1.537429 2.419534
2 2 0 0 -83.684889 -420.042672 -420.042672 756.400454
2 1 1 0 -8.018749 -221.468041 -221.468041 434.917333
2 1 0 1 -9.194404 -291.435468 -291.435468 573.676533
2 0 2 0 -73.748429 -441.837157 -441.837157 809.925885
2 0 1 1 3.250944 -67.637061 -67.637061 138.525067
2 0 0 2 -90.657394 -753.263879 -753.263879 1415.870364
Line search:
step= 1.00 grad=-8.3D-05 hess= 2.5D-05 energy= -831.899357 mode=downhill
new step= 1.66 predicted energy= -831.899368
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.27763041 0.39636551 3.06352273
2 N 7.0000 1.89289580 0.98319965 2.04976813
3 O 8.0000 2.35956741 2.06820117 1.69056619
4 C 6.0000 0.83758325 0.36250171 1.23995853
5 C 6.0000 0.31844950 -0.85121479 1.64461147
6 C 6.0000 -0.88944246 -1.38782804 0.98133025
7 O 8.0000 -2.16165194 -1.02509377 1.70862046
8 C 6.0000 -0.91274963 -0.95997637 -0.43735957
9 O 8.0000 -1.64513484 -1.72819081 -1.32380835
10 C 6.0000 -0.89815977 -2.75336256 -1.97118534
11 C 6.0000 -0.36306714 0.26156290 -0.78894334
12 C 6.0000 0.45926138 1.01347109 0.06231056
13 H 1.0000 0.80893530 1.99358906 -0.20065571
14 N 7.0000 -0.60041139 0.82373732 -2.12156581
15 O 8.0000 -0.86690089 2.02286282 -2.20046040
16 O 8.0000 -0.50620845 0.08804339 -3.10118695
17 H 1.0000 0.73726111 -1.36354164 2.49455424
18 H 1.0000 -0.93896381 -2.47460186 1.05398055
19 H 1.0000 -2.16941143 -0.06257635 1.75517988
20 H 1.0000 -1.60558522 -3.31920423 -2.57679773
21 H 1.0000 -0.43301194 -3.42159965 -1.23995876
22 H 1.0000 -0.12779408 -2.32436590 -2.61396049
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.5294973759
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-14.5726498342 -18.2080987359 2.3661693226
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.47299E-07
Largest S eigenvalue : 6.45336E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.47D-07 1.49D-06 2.12D-06 5.72D-06 6.45D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2314.7
Time prior to 1st pass: 2314.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8990741894 -1.86D+03 1.19D-04 1.99D-03 2324.5
d= 0,ls=0.0,diis 2 -831.8993634257 -2.89D-04 2.04D-05 3.25D-05 2334.2
d= 0,ls=0.0,diis 3 -831.8993651685 -1.74D-06 1.11D-05 3.38D-05 2344.0
d= 0,ls=0.0,diis 4 -831.8993668518 -1.68D-06 5.41D-06 1.72D-05 2353.7
d= 0,ls=0.0,diis 5 -831.8993681640 -1.31D-06 2.37D-06 3.32D-06 2363.5
d= 0,ls=0.0,diis 6 -831.8993684781 -3.14D-07 8.03D-07 1.47D-07 2373.3
Total DFT energy = -831.899368478135
One electron energy = -3195.688372996289
Coulomb energy = 1441.366728708091
Exchange-Corr. energy = -106.107221565848
Nuclear repulsion energy = 1028.529497375911
Numeric. integr. density = 112.000064570645
Total iterative time = 58.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004190D+01
MO Center= 3.2D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565187 5 C s 118 0.452643 5 C s
Vector 16 Occ=2.000000D+00 E=-1.111215D+00
MO Center= -6.4D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389439 14 N s 422 0.270416 16 O s
393 0.266109 15 O s 368 0.165294 14 N s
426 0.157857 16 O s 397 0.152361 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101581D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390671 2 N s 6 0.269121 1 O s
64 0.266231 3 O s 10 0.158040 1 O s
68 0.155522 3 O s 39 0.150265 2 N s
Vector 18 Occ=2.000000D+00 E=-9.400457D-01
MO Center= -1.1D+00, -4.9D-01, -1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.369127 9 O s 393 -0.250694 15 O s
242 0.234444 9 O s 422 0.230304 16 O s
397 -0.171853 15 O s
Vector 19 Occ=2.000000D+00 E=-9.328828D-01
MO Center= -9.9D-01, -2.6D-01, -1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.336596 9 O s 422 -0.276175 16 O s
393 0.259728 15 O s 242 0.217354 9 O s
426 -0.199651 16 O s 397 0.181235 15 O s
Vector 20 Occ=2.000000D+00 E=-9.264938D-01
MO Center= 2.2D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.358813 3 O s 6 0.356324 1 O s
68 -0.265676 3 O s 10 0.264015 1 O s
37 -0.160544 2 N py
Vector 21 Occ=2.000000D+00 E=-8.692930D-01
MO Center= -1.9D+00, -9.3D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503416 7 O s 184 0.348352 7 O s
176 -0.170833 7 O s 151 0.167480 6 C s
Vector 22 Occ=2.000000D+00 E=-7.490335D-01
MO Center= 1.0D-01, 2.0D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.253711 11 C s 93 0.239821 4 C s
325 0.212610 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938844D-01
MO Center= 3.4D-01, 3.9D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.250301 4 C s 296 -0.241040 11 C s
372 0.156263 14 N s
Vector 24 Occ=2.000000D+00 E=-6.430331D-01
MO Center= -4.3D-01, -6.6D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.268219 6 C s 209 0.204110 8 C s
122 0.163391 5 C s
Vector 25 Occ=2.000000D+00 E=-5.995729D-01
MO Center= -4.2D-01, -1.6D+00, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.353041 10 C s
Vector 26 Occ=2.000000D+00 E=-5.758640D-01
MO Center= 8.6D-02, 3.5D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.285618 12 C s 364 -0.221925 14 N s
Vector 27 Occ=2.000000D+00 E=-5.365350D-01
MO Center= 4.5D-02, -7.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.213331 5 C s 209 0.205528 8 C s
267 0.198180 10 C s 35 0.194993 2 N s
238 -0.163918 9 O s
Vector 28 Occ=2.000000D+00 E=-5.015188D-01
MO Center= -4.6D-01, -4.1D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248407 6 C s 325 0.171193 12 C s
Vector 29 Occ=2.000000D+00 E=-4.598568D-01
MO Center= -2.7D-03, 4.7D-01, -9.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218576 16 O s 422 0.202642 16 O s
364 -0.198089 14 N s 397 0.174070 15 O s
393 0.166886 15 O s
Vector 30 Occ=2.000000D+00 E=-4.453198D-01
MO Center= 9.8D-01, 7.4D-01, 7.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.196632 1 O s 68 0.183476 3 O s
6 0.180203 1 O s 35 -0.166477 2 N s
64 0.167279 3 O s
Vector 31 Occ=2.000000D+00 E=-4.189869D-01
MO Center= -5.3D-01, 3.7D-01, -1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.267245 14 N px 361 0.176196 14 N px
369 0.167830 14 N px 220 0.162682 8 C pz
Vector 32 Occ=2.000000D+00 E=-4.086295D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228261 2 N px 38 -0.185946 2 N pz
37 -0.151560 2 N py
Vector 33 Occ=2.000000D+00 E=-4.041841D-01
MO Center= -5.8D-01, 2.3D-02, -1.7D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.178472 15 O s 426 -0.178655 16 O s
395 0.150713 15 O py
Vector 34 Occ=2.000000D+00 E=-4.024557D-01
MO Center= -6.8D-02, 2.9D-01, -8.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.165036 15 O s 366 0.158479 14 N py
Vector 35 Occ=2.000000D+00 E=-3.932839D-01
MO Center= 1.6D+00, 9.6D-01, 1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.233521 1 O s 68 -0.207955 3 O s
6 0.186987 1 O s 9 0.173394 1 O pz
37 0.165834 2 N py 64 -0.166023 3 O s
38 -0.160355 2 N pz 66 -0.159595 3 O py
Vector 36 Occ=2.000000D+00 E=-3.825802D-01
MO Center= -7.5D-04, -2.8D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.184735 4 C s
Vector 37 Occ=2.000000D+00 E=-3.668940D-01
MO Center= -1.1D+00, -6.9D-01, 4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.210078 7 O py
Vector 38 Occ=2.000000D+00 E=-3.542409D-01
MO Center= -6.3D-01, -1.3D+00, -5.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.166128 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494357D-01
MO Center= -9.0D-01, -1.6D+00, -1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189105 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.194437D-01
MO Center= -3.6D-01, -1.1D+00, -6.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.139999 10 C py 497 0.135822 22 H s
Vector 41 Occ=2.000000D+00 E=-3.064473D-01
MO Center= -8.5D-01, -1.2D+00, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.180204 6 C py 181 0.159009 7 O px
Vector 42 Occ=2.000000D+00 E=-3.014412D-01
MO Center= -2.0D-01, -3.5D-01, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.140577 12 C py 123 0.136738 5 C px
209 0.133067 8 C s
Vector 43 Occ=2.000000D+00 E=-2.633477D-01
MO Center= -2.3D-02, -5.7D-01, 9.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.169897 17 H s 125 0.162839 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.444696D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.236002 9 O px 243 0.205973 9 O px
235 0.162791 9 O px 268 -0.157148 10 C px
477 0.157665 20 H s
Vector 45 Occ=2.000000D+00 E=-2.351626D-01
MO Center= -1.0D+00, -8.8D-01, 9.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.185834 7 O py 184 -0.178810 7 O s
Vector 46 Occ=2.000000D+00 E=-2.188431D-01
MO Center= -3.9D-01, 9.7D-02, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.141068 12 C px
Vector 47 Occ=2.000000D+00 E=-2.033887D-01
MO Center= -6.1D-01, 7.5D-01, -2.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.252782 15 O px 398 0.227496 15 O px
423 -0.204727 16 O px 427 -0.186059 16 O px
390 0.174335 15 O px
Vector 48 Occ=2.000000D+00 E=-1.988949D-01
MO Center= -3.4D-01, 6.9D-01, -1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.223989 16 O px 372 0.222127 14 N s
427 -0.205531 16 O px 307 0.189986 11 C pz
394 0.164592 15 O px 398 0.153791 15 O px
419 -0.154357 16 O px 396 -0.152981 15 O pz
425 -0.152991 16 O pz
Vector 49 Occ=2.000000D+00 E=-1.949723D-01
MO Center= 2.3D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.239127 3 O px 69 0.218250 3 O px
7 -0.200989 1 O px 11 -0.183624 1 O px
9 0.176810 1 O pz 61 0.164553 3 O px
13 0.159158 1 O pz 8 0.155940 1 O py
67 -0.153084 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923493D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.194306 3 O pz 7 0.187721 1 O px
71 0.186322 3 O pz 11 0.169984 1 O px
43 0.165602 2 N s 65 0.155929 3 O px
Vector 51 Occ=2.000000D+00 E=-1.826922D-01
MO Center= -5.0D-01, 6.3D-01, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.260733 15 O pz 424 0.249837 16 O py
400 0.246063 15 O pz 428 0.222767 16 O py
392 0.180267 15 O pz 420 0.174687 16 O py
Vector 52 Occ=2.000000D+00 E=-1.730264D-01
MO Center= -1.3D+00, -9.9D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.211551 8 C py 162 0.206664 6 C pz
183 0.197367 7 O pz 187 0.185887 7 O pz
241 0.167416 9 O pz 132 0.161293 5 C py
181 0.160259 7 O px 245 0.159209 9 O pz
240 -0.156309 9 O py 244 -0.154489 9 O py
Vector 53 Occ=2.000000D+00 E=-1.719576D-01
MO Center= 1.9D+00, 9.9D-01, 2.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.258308 3 O pz 8 0.254699 1 O py
71 -0.236896 3 O pz 12 0.231232 1 O py
7 0.180935 1 O px 63 -0.179774 3 O pz
4 0.178024 1 O py 131 -0.178786 5 C px
11 0.174281 1 O px 65 -0.155652 3 O px
Vector 54 Occ=2.000000D+00 E=-1.454092D-01
MO Center= -1.3D+00, -1.1D+00, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.238458 7 O pz 187 0.233393 7 O pz
241 -0.201181 9 O pz 245 -0.200179 9 O pz
179 0.166243 7 O pz 219 -0.151239 8 C py
244 0.150848 9 O py
Vector 55 Occ=2.000000D+00 E=-1.307366D-01
MO Center= -1.7D-01, -6.0D-02, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.175134 11 C px
Vector 56 Occ=2.000000D+00 E=-4.865816D-02
MO Center= -2.1D-01, -3.7D-01, 5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.183217 12 C px 210 0.180925 8 C px
214 0.180116 8 C px 326 -0.176998 12 C px
219 -0.158991 8 C py
Vector 57 Occ=0.000000D+00 E= 3.326482D-02
MO Center= 1.6D+00, 8.2D-01, 1.8D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.258100 2 N px 220 -0.246599 8 C pz
161 -0.235968 6 C py 36 0.222363 2 N px
307 0.202697 11 C pz 42 -0.200881 2 N pz
41 -0.175862 2 N py 69 -0.172953 3 O px
38 -0.172070 2 N pz 11 -0.167247 1 O px
Vector 58 Occ=0.000000D+00 E= 3.631891D-02
MO Center= -5.8D-01, 6.8D-01, -2.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.389600 14 N px 365 0.330826 14 N px
427 -0.258078 16 O px 220 -0.253626 8 C pz
398 -0.253663 15 O px 352 -0.230911 13 H s
373 0.227252 14 N px 423 -0.226220 16 O px
394 -0.223116 15 O px 361 0.220565 14 N px
Vector 59 Occ=0.000000D+00 E= 8.284984D-02
MO Center= -7.2D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.241975 10 C s 479 -2.070759 20 H s
489 -1.690377 21 H s 220 1.654833 8 C pz
219 1.345119 8 C py 499 -1.255031 22 H s
161 -1.156170 6 C py 459 -1.063272 18 H s
271 0.900768 10 C s 246 -0.831731 9 O s
Vector 60 Occ=0.000000D+00 E= 1.036031D-01
MO Center= -3.4D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.674004 17 H s 133 -2.675358 5 C pz
479 -2.412378 20 H s 459 2.298115 18 H s
131 -1.963684 5 C px 161 1.848409 6 C py
275 1.788169 10 C s 102 1.772872 4 C px
43 -1.450230 2 N s 217 -1.402349 8 C s
Vector 61 Occ=0.000000D+00 E= 1.102755D-01
MO Center= -1.4D+00, -4.2D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.981541 13 H s 161 2.771419 6 C py
479 -2.329818 20 H s 335 2.308721 12 C py
459 2.273433 18 H s 489 2.178640 21 H s
469 -1.796659 19 H s 133 -1.344730 5 C pz
449 1.195630 17 H s 131 -1.066819 5 C px
Vector 62 Occ=0.000000D+00 E= 1.169171D-01
MO Center= -2.6D-01, -2.0D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.413877 10 C s 459 3.611737 18 H s
219 3.510478 8 C py 352 -3.404297 13 H s
499 -3.379821 22 H s 335 3.350981 12 C py
479 3.288714 20 H s 217 -3.079273 8 C s
162 -2.400301 6 C pz 489 -2.348074 21 H s
Vector 63 Occ=0.000000D+00 E= 1.277190D-01
MO Center= -5.0D-01, 3.3D-01, 1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.520842 13 H s 335 -3.378839 12 C py
275 3.126058 10 C s 220 2.894810 8 C pz
307 -2.613857 11 C pz 479 2.605416 20 H s
489 -2.130230 21 H s 469 -1.998865 19 H s
333 -1.974057 12 C s 306 1.755697 11 C py
Vector 64 Occ=0.000000D+00 E= 1.299967D-01
MO Center= 6.0D-01, -1.8D+00, 1.5D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.687397 17 H s 133 -5.532170 5 C pz
131 -4.667070 5 C px 459 -4.633886 18 H s
161 -4.029299 6 C py 352 -3.959456 13 H s
335 3.407751 12 C py 219 3.013007 8 C py
217 -2.311187 8 C s 104 2.202431 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.373639D-01
MO Center= 1.0D-01, -6.1D-01, -6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 2.342177 22 H s 459 2.255120 18 H s
489 -2.227442 21 H s 352 -1.855354 13 H s
335 1.455564 12 C py 161 1.217663 6 C py
278 1.043408 10 C pz 220 0.901918 8 C pz
131 0.720763 5 C px 479 0.689981 20 H s
Vector 66 Occ=0.000000D+00 E= 1.407310D-01
MO Center= -2.1D-01, -1.3D+00, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.898604 18 H s 161 3.723981 6 C py
499 2.869888 22 H s 104 -2.590531 4 C pz
307 -2.578428 11 C pz 489 -2.390345 21 H s
275 1.799787 10 C s 372 -1.766542 14 N s
352 -1.477376 13 H s 449 -1.477337 17 H s
Vector 67 Occ=0.000000D+00 E= 1.481957D-01
MO Center= -1.5D-02, -2.0D+00, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.065503 18 H s 219 4.825494 8 C py
43 -4.289893 2 N s 104 3.571177 4 C pz
217 -3.337179 8 C s 130 3.293733 5 C s
489 3.235578 21 H s 275 3.216471 10 C s
131 -3.147142 5 C px 101 3.017775 4 C s
Vector 68 Occ=0.000000D+00 E= 1.630398D-01
MO Center= 2.7D-01, 1.8D-02, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398273 2 N s 459 -4.973979 18 H s
102 -4.289199 4 C px 104 -4.185862 4 C pz
161 -3.820697 6 C py 449 3.572108 17 H s
307 -3.504412 11 C pz 489 3.225724 21 H s
499 -2.290624 22 H s 372 -2.147655 14 N s
Vector 69 Occ=0.000000D+00 E= 1.799242D-01
MO Center= -1.3D-01, -1.7D+00, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.904751 18 H s 449 -3.173304 17 H s
160 2.933354 6 C px 131 2.849498 5 C px
489 -2.765709 21 H s 479 2.620310 20 H s
161 2.574101 6 C py 276 2.287447 10 C px
499 -2.150700 22 H s 133 2.098043 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.812206D-01
MO Center= -1.0D-01, -8.7D-01, -4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.316388 14 N s 307 3.975290 11 C pz
161 -3.705773 6 C py 479 -2.826775 20 H s
489 2.646065 21 H s 278 -2.168900 10 C pz
306 -2.049385 11 C py 430 -2.028011 16 O s
188 1.912162 7 O s 276 -1.898003 10 C px
Vector 71 Occ=0.000000D+00 E= 1.872213D-01
MO Center= 1.3D-02, 1.8D-01, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.201647 11 C pz 372 5.319123 14 N s
459 -4.775694 18 H s 217 -4.704486 8 C s
161 -4.658695 6 C py 103 -3.875648 4 C py
352 3.757282 13 H s 304 -3.275128 11 C s
219 3.162600 8 C py 159 -2.929292 6 C s
Vector 72 Occ=0.000000D+00 E= 1.903467D-01
MO Center= -2.8D-01, -1.2D+00, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.249922 10 C s 161 -5.650703 6 C py
459 -5.107162 18 H s 220 4.654590 8 C pz
219 3.782579 8 C py 102 -2.548367 4 C px
306 -2.536968 11 C py 278 2.385119 10 C pz
132 2.304693 5 C py 130 -2.281469 5 C s
Vector 73 Occ=0.000000D+00 E= 1.971354D-01
MO Center= -6.8D-01, 6.4D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.175284 2 N s 275 -4.629723 10 C s
220 -4.583322 8 C pz 307 4.519409 11 C pz
372 4.412223 14 N s 72 -2.900527 3 O s
102 -2.669038 4 C px 217 -2.651822 8 C s
103 -2.552989 4 C py 304 -2.257374 11 C s
Vector 74 Occ=0.000000D+00 E= 2.000267D-01
MO Center= -8.2D-01, -7.7D-01, -6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.197402 10 C s 220 9.093514 8 C pz
459 -4.621030 18 H s 219 4.492034 8 C py
277 3.936347 10 C py 161 -3.582307 6 C py
131 3.500874 5 C px 499 -3.489695 22 H s
162 2.460592 6 C pz 489 2.324696 21 H s
Vector 75 Occ=0.000000D+00 E= 2.011215D-01
MO Center= -3.9D-01, -2.6D+00, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.928473 10 C s 161 -6.433444 6 C py
43 5.041087 2 N s 219 5.008523 8 C py
459 -4.612457 18 H s 103 -4.268347 4 C py
489 -4.260969 21 H s 130 3.953980 5 C s
217 -3.867280 8 C s 162 -3.441143 6 C pz
Vector 76 Occ=0.000000D+00 E= 2.107770D-01
MO Center= -5.0D-01, -1.2D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.156638 6 C pz 217 7.130422 8 C s
131 4.506741 5 C px 459 -4.147568 18 H s
159 3.853434 6 C s 275 -3.833374 10 C s
306 -3.679466 11 C py 132 3.077328 5 C py
336 -2.941203 12 C pz 489 2.917682 21 H s
Vector 77 Occ=0.000000D+00 E= 2.148745D-01
MO Center= -5.5D-01, -1.9D+00, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.161289 10 C s 372 -6.205414 14 N s
307 -5.335785 11 C pz 479 -5.176916 20 H s
161 4.614909 6 C py 401 4.285498 15 O s
219 -3.623559 8 C py 217 3.532436 8 C s
220 3.480382 8 C pz 449 3.458144 17 H s
Vector 78 Occ=0.000000D+00 E= 2.190938D-01
MO Center= -2.2D-01, -1.0D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.415669 10 C s 401 -4.829212 15 O s
499 -3.443498 22 H s 132 3.371869 5 C py
334 -3.272734 12 C px 374 3.025223 14 N py
102 2.940881 4 C px 162 2.915447 6 C pz
305 2.574351 11 C px 372 2.528218 14 N s
Vector 79 Occ=0.000000D+00 E= 2.226745D-01
MO Center= -4.9D-01, -5.5D-01, 4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -7.648927 11 C pz 372 -7.680590 14 N s
104 -7.125016 4 C pz 43 7.056472 2 N s
160 5.858049 6 C px 220 5.595372 8 C pz
219 4.826964 8 C py 275 4.247405 10 C s
336 3.557539 12 C pz 132 3.304423 5 C py
Vector 80 Occ=0.000000D+00 E= 2.289117D-01
MO Center= 4.4D-01, -5.6D-01, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.890215 8 C py 275 10.277638 10 C s
217 -10.150067 8 C s 131 -8.379483 5 C px
335 8.370943 12 C py 162 -6.928979 6 C pz
103 -6.727404 4 C py 305 6.513911 11 C px
352 -6.062334 13 H s 133 -5.899529 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.332722D-01
MO Center= 9.0D-02, -8.4D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.520234 10 C s 217 8.148894 8 C s
132 7.039046 5 C py 220 6.635899 8 C pz
131 6.214647 5 C px 219 -6.045740 8 C py
104 -5.749804 4 C pz 130 -5.262085 5 C s
305 -5.245691 11 C px 43 5.108711 2 N s
Vector 82 Occ=0.000000D+00 E= 2.384721D-01
MO Center= 4.3D-01, 7.1D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.317549 2 N s 335 -6.217787 12 C py
352 5.492763 13 H s 220 5.355606 8 C pz
102 -4.416809 4 C px 131 4.057775 5 C px
275 3.858358 10 C s 499 -3.183560 22 H s
430 -2.908032 16 O s 130 -2.832952 5 C s
Vector 83 Occ=0.000000D+00 E= 2.402643D-01
MO Center= -1.7D-01, -1.5D-02, -8.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.202162 2 N s 218 6.698797 8 C px
335 6.320157 12 C py 352 -5.721409 13 H s
161 5.284326 6 C py 104 -4.495667 4 C pz
305 -4.484099 11 C px 72 -3.830220 3 O s
102 -3.385811 4 C px 131 3.249246 5 C px
Vector 84 Occ=0.000000D+00 E= 2.439873D-01
MO Center= -1.6D-01, -1.1D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.936670 10 C s 449 -6.589569 17 H s
217 6.508179 8 C s 459 5.808197 18 H s
161 4.811809 6 C py 103 4.756279 4 C py
131 4.611515 5 C px 133 4.505428 5 C pz
306 -4.493718 11 C py 219 -4.455131 8 C py
Vector 85 Occ=0.000000D+00 E= 2.508413D-01
MO Center= -8.3D-01, -6.7D-01, -4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.041772 6 C pz 160 8.100710 6 C px
130 -7.482560 5 C s 219 -6.107827 8 C py
335 -6.063062 12 C py 103 5.903949 4 C py
217 5.823173 8 C s 131 5.111702 5 C px
218 -5.051388 8 C px 101 -4.796079 4 C s
Vector 86 Occ=0.000000D+00 E= 2.531380D-01
MO Center= 1.3D-01, -1.8D+00, 1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.881855 5 C pz 449 -9.890480 17 H s
459 8.384311 18 H s 43 6.786860 2 N s
161 5.994502 6 C py 275 5.993666 10 C s
104 -5.958342 4 C pz 131 5.601796 5 C px
220 3.114851 8 C pz 336 3.073986 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.588050D-01
MO Center= 8.3D-02, -3.3D-01, 9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.320323 6 C pz 131 9.727764 5 C px
217 9.453488 8 C s 220 9.347542 8 C pz
130 -7.065491 5 C s 104 -6.375295 4 C pz
159 6.282605 6 C s 459 -6.045086 18 H s
101 -5.984918 4 C s 103 5.568922 4 C py
Vector 88 Occ=0.000000D+00 E= 2.677895D-01
MO Center= -4.0D-01, -4.4D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.281840 14 N s 218 -7.074521 8 C px
102 6.588508 4 C px 160 5.945983 6 C px
305 5.918884 11 C px 430 -5.422468 16 O s
459 5.210956 18 H s 307 5.143404 11 C pz
334 -5.114722 12 C px 161 4.705913 6 C py
Vector 89 Occ=0.000000D+00 E= 2.686504D-01
MO Center= -2.1D-01, -1.5D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.326478 5 C px 162 9.088010 6 C pz
305 -7.988048 11 C px 132 7.245314 5 C py
217 6.704966 8 C s 130 -6.192060 5 C s
102 -5.797282 4 C px 101 -5.608277 4 C s
160 5.438531 6 C px 219 -4.900063 8 C py
Vector 90 Occ=0.000000D+00 E= 2.758381D-01
MO Center= -2.2D-01, -4.8D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.006137 6 C pz 336 -8.257073 12 C pz
307 7.414095 11 C pz 131 6.323840 5 C px
217 4.552206 8 C s 133 -4.279862 5 C pz
132 4.189917 5 C py 459 -3.903827 18 H s
352 -3.656871 13 H s 102 -3.449432 4 C px
Vector 91 Occ=0.000000D+00 E= 2.827910D-01
MO Center= 1.1D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -9.147842 4 C pz 43 8.438907 2 N s
14 -6.596057 1 O s 307 -6.317955 11 C pz
161 5.473822 6 C py 133 4.906049 5 C pz
46 4.781340 2 N pz 220 4.752688 8 C pz
336 4.258262 12 C pz 45 -4.233359 2 N py
Vector 92 Occ=0.000000D+00 E= 2.868353D-01
MO Center= 2.8D-01, 1.3D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -16.550709 14 N s 220 15.790755 8 C pz
307 -14.691270 11 C pz 132 13.495695 5 C py
217 13.095707 8 C s 131 12.832354 5 C px
162 11.587613 6 C pz 160 9.774893 6 C px
159 8.627212 6 C s 101 -8.511867 4 C s
Vector 93 Occ=0.000000D+00 E= 2.883340D-01
MO Center= 9.9D-02, 6.9D-02, 9.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.016556 8 C s 131 18.864934 5 C px
162 17.261532 6 C pz 132 16.640906 5 C py
160 15.523855 6 C px 220 15.542146 8 C pz
130 -15.357306 5 C s 104 -14.876414 4 C pz
219 -13.560869 8 C py 101 -13.337016 4 C s
Vector 94 Occ=0.000000D+00 E= 2.907048D-01
MO Center= 1.5D-01, 2.0D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.003666 2 N s 306 -8.631252 11 C py
102 -8.147509 4 C px 104 -7.752918 4 C pz
161 -6.859688 6 C py 219 5.488347 8 C py
374 5.386620 14 N py 372 5.328571 14 N s
401 -5.244336 15 O s 335 5.073510 12 C py
Vector 95 Occ=0.000000D+00 E= 2.942609D-01
MO Center= -3.0D-01, -2.3D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.269840 11 C pz 103 -10.967358 4 C py
161 -9.807061 6 C py 219 9.648816 8 C py
220 -9.317321 8 C pz 217 -9.128008 8 C s
372 8.838396 14 N s 104 6.740051 4 C pz
45 6.585372 2 N py 72 -6.527456 3 O s
Vector 96 Occ=0.000000D+00 E= 3.016596D-01
MO Center= 6.7D-02, -3.0D-02, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.874697 2 N s 220 -11.117231 8 C pz
102 -9.272920 4 C px 219 -8.918755 8 C py
275 -7.308601 10 C s 306 7.136267 11 C py
14 -6.649952 1 O s 104 -6.667528 4 C pz
372 -5.850947 14 N s 217 -5.664550 8 C s
Vector 97 Occ=0.000000D+00 E= 3.070838D-01
MO Center= -8.6D-02, -2.0D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.989911 5 C px 162 12.863153 6 C pz
217 11.439353 8 C s 219 -11.314129 8 C py
372 10.713759 14 N s 130 -9.621703 5 C s
307 8.490897 11 C pz 101 -7.995896 4 C s
336 -8.018284 12 C pz 132 7.908247 5 C py
Vector 98 Occ=0.000000D+00 E= 3.138056D-01
MO Center= 3.3D-01, -5.4D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.978773 14 N s 307 9.792938 11 C pz
219 8.102539 8 C py 306 -6.168619 11 C py
161 -5.966574 6 C py 275 5.878154 10 C s
159 -4.019277 6 C s 401 -3.885597 15 O s
305 3.463321 11 C px 217 -3.250318 8 C s
Vector 99 Occ=0.000000D+00 E= 3.234132D-01
MO Center= 3.8D-01, 1.8D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.359757 2 N s 162 6.403880 6 C pz
104 -5.698231 4 C pz 130 -4.964271 5 C s
132 4.572781 5 C py 160 4.380957 6 C px
217 4.035448 8 C s 218 -3.961257 8 C px
220 3.932723 8 C pz 97 -3.889392 4 C s
Vector 100 Occ=0.000000D+00 E= 3.314149D-01
MO Center= -6.9D-01, -7.7D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.566648 10 C s 307 -9.968637 11 C pz
219 9.735471 8 C py 220 7.845458 8 C pz
372 -7.877350 14 N s 336 7.160454 12 C pz
162 -5.565440 6 C pz 217 -5.420298 8 C s
430 5.055795 16 O s 160 -4.816108 6 C px
Vector 101 Occ=0.000000D+00 E= 3.360547D-01
MO Center= 6.6D-01, 2.8D-01, 9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.916584 2 N s 217 -13.288442 8 C s
103 -10.861311 4 C py 219 10.386387 8 C py
372 -8.770793 14 N s 102 -8.477560 4 C px
160 -8.127915 6 C px 162 -7.920634 6 C pz
131 -7.276938 5 C px 220 -6.622203 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.387578D-01
MO Center= 4.2D-01, -2.6D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.179033 8 C s 219 -16.832416 8 C py
162 14.224506 6 C pz 131 14.011652 5 C px
130 -11.221322 5 C s 103 10.876620 4 C py
160 10.925641 6 C px 104 -10.120032 4 C pz
101 -9.800431 4 C s 220 9.603526 8 C pz
Vector 103 Occ=0.000000D+00 E= 3.452990D-01
MO Center= -7.6D-01, -7.0D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.360275 14 N s 307 5.890151 11 C pz
401 -5.329199 15 O s 43 5.221440 2 N s
132 -4.094994 5 C py 304 -3.652478 11 C s
159 -3.418588 6 C s 217 -3.197951 8 C s
131 -3.059240 5 C px 97 -3.014216 4 C s
Vector 104 Occ=0.000000D+00 E= 3.522987D-01
MO Center= -4.3D-01, -3.7D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -9.573284 11 C pz 275 8.893609 10 C s
220 7.877617 8 C pz 104 -7.728150 4 C pz
336 6.701508 12 C pz 306 4.725593 11 C py
133 4.596493 5 C pz 43 4.482882 2 N s
305 -4.011330 11 C px 162 -3.692527 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.624998D-01
MO Center= -3.5D-01, -6.8D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.519204 8 C pz 275 12.497369 10 C s
131 9.464002 5 C px 101 -8.859642 4 C s
130 -8.900322 5 C s 307 -8.841237 11 C pz
132 8.394082 5 C py 162 7.958351 6 C pz
160 7.819886 6 C px 104 -7.273894 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.678619D-01
MO Center= -2.7D-01, -1.7D-04, -4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.265243 5 C px 217 6.699189 8 C s
104 -6.439454 4 C pz 130 -6.122754 5 C s
220 5.823151 8 C pz 101 -5.491091 4 C s
372 5.408142 14 N s 132 5.104292 5 C py
305 -5.100842 11 C px 162 4.985914 6 C pz
Vector 107 Occ=0.000000D+00 E= 3.709763D-01
MO Center= 1.9D-01, -5.9D-02, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.387813 14 N s 217 -12.713019 8 C s
220 -12.575052 8 C pz 131 -11.948857 5 C px
132 -9.656275 5 C py 162 -9.269841 6 C pz
307 9.059805 11 C pz 101 8.025146 4 C s
159 -7.831245 6 C s 103 -6.915675 4 C py
Vector 108 Occ=0.000000D+00 E= 3.764113D-01
MO Center= 3.5D-01, 7.3D-02, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.717394 11 C pz 336 -7.334460 12 C pz
374 -4.470039 14 N py 104 4.242663 4 C pz
132 -4.209439 5 C py 334 -4.063703 12 C px
133 3.893979 5 C pz 219 -3.874401 8 C py
372 3.881489 14 N s 103 3.765135 4 C py
Vector 109 Occ=0.000000D+00 E= 3.819314D-01
MO Center= 3.5D-01, -5.7D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.076169 5 C px 220 14.334170 8 C pz
217 13.883551 8 C s 162 11.764075 6 C pz
132 10.474680 5 C py 160 9.444729 6 C px
130 -9.174139 5 C s 306 -9.120745 11 C py
133 8.998109 5 C pz 101 -8.615521 4 C s
Vector 110 Occ=0.000000D+00 E= 3.867409D-01
MO Center= -2.1D-01, -6.2D-02, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.808383 10 C s 336 6.816907 12 C pz
218 5.934653 8 C px 131 -5.730065 5 C px
130 5.583917 5 C s 334 4.975364 12 C px
160 -4.943708 6 C px 307 -4.895062 11 C pz
162 -4.802480 6 C pz 217 -4.683104 8 C s
Vector 111 Occ=0.000000D+00 E= 3.931415D-01
MO Center= -8.6D-02, -6.5D-01, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.495100 10 C s 219 11.230496 8 C py
217 -11.022595 8 C s 132 -7.592515 5 C py
131 -6.799036 5 C px 162 -6.588274 6 C pz
130 6.279662 5 C s 101 5.586644 4 C s
159 -5.437698 6 C s 220 -5.022954 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.959879D-01
MO Center= 2.3D-01, 3.0D-01, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.286056 8 C py 161 -9.273617 6 C py
130 6.568968 5 C s 103 -6.500297 4 C py
275 6.261701 10 C s 217 -5.711213 8 C s
43 -5.597175 2 N s 101 5.368155 4 C s
155 5.366794 6 C s 335 5.131411 12 C py
Vector 113 Occ=0.000000D+00 E= 3.970075D-01
MO Center= 2.4D-01, 3.8D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.493582 8 C pz 275 12.578410 10 C s
130 -8.897832 5 C s 104 -7.836792 4 C pz
101 -7.015635 4 C s 162 6.800138 6 C pz
307 -6.725583 11 C pz 131 6.359607 5 C px
132 5.731024 5 C py 46 5.207195 2 N pz
Vector 114 Occ=0.000000D+00 E= 4.019145D-01
MO Center= -1.9D-01, -7.0D-02, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.351796 10 C s 220 13.199000 8 C pz
335 -9.849879 12 C py 130 -9.663794 5 C s
162 9.386321 6 C pz 218 -8.891588 8 C px
160 8.117850 6 C px 334 -7.918175 12 C px
161 -7.538157 6 C py 132 7.399148 5 C py
Vector 115 Occ=0.000000D+00 E= 4.152340D-01
MO Center= -8.5D-01, -7.9D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.368151 11 C pz 220 -12.864051 8 C pz
217 -11.722023 8 C s 103 -9.370507 4 C py
162 -8.945913 6 C pz 104 8.771029 4 C pz
160 -8.569271 6 C px 372 8.407951 14 N s
130 8.060796 5 C s 101 7.480826 4 C s
Vector 116 Occ=0.000000D+00 E= 4.180135D-01
MO Center= 2.0D-01, 2.1D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.132178 11 C pz 336 -6.556881 12 C pz
104 6.347811 4 C pz 335 5.795263 12 C py
161 -5.609522 6 C py 133 -5.105150 5 C pz
305 4.834130 11 C px 275 4.208812 10 C s
155 3.921334 6 C s 352 -3.854815 13 H s
Vector 117 Occ=0.000000D+00 E= 4.202639D-01
MO Center= -5.1D-01, -3.8D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.880541 6 C py 307 -9.969666 11 C pz
459 8.311900 18 H s 275 6.234874 10 C s
305 5.675960 11 C px 220 5.644348 8 C pz
306 5.460486 11 C py 217 -4.873932 8 C s
372 -4.549434 14 N s 14 4.243569 1 O s
Vector 118 Occ=0.000000D+00 E= 4.244532D-01
MO Center= -4.1D-01, -2.8D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.203114 4 C py 220 8.703640 8 C pz
307 -8.103458 11 C pz 45 -7.187524 2 N py
372 -7.078148 14 N s 161 6.888918 6 C py
217 6.366510 8 C s 335 -5.127021 12 C py
72 4.967912 3 O s 133 4.770150 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337426D-01
MO Center= -1.5D-01, -4.2D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 9.894875 14 N py 133 8.035520 5 C pz
449 -6.483894 17 H s 430 6.408539 16 O s
104 -6.198302 4 C pz 219 -5.744202 8 C py
131 5.710173 5 C px 161 5.576136 6 C py
132 -5.506955 5 C py 220 -5.405743 8 C pz
Vector 120 Occ=0.000000D+00 E= 4.394060D-01
MO Center= 3.6D-01, -1.2D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.160755 5 C py 220 7.962165 8 C pz
217 6.689986 8 C s 102 4.860541 4 C px
160 4.830855 6 C px 162 4.849607 6 C pz
130 -4.476633 5 C s 334 -4.498279 12 C px
300 4.321101 11 C s 336 -4.191630 12 C pz
Vector 121 Occ=0.000000D+00 E= 4.399751D-01
MO Center= -1.9D-01, 2.4D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.095514 5 C py 220 8.187332 8 C pz
162 7.812030 6 C pz 372 6.845540 14 N s
217 6.366182 8 C s 160 6.210123 6 C px
101 -5.029901 4 C s 373 4.866542 14 N px
130 -4.836467 5 C s 131 4.820615 5 C px
Vector 122 Occ=0.000000D+00 E= 4.451544D-01
MO Center= -4.7D-01, 3.3D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.798225 8 C py 335 9.101817 12 C py
104 8.253434 4 C pz 306 -8.084863 11 C py
131 -6.784199 5 C px 162 -5.724726 6 C pz
132 -5.655753 5 C py 374 5.553622 14 N py
46 -5.337484 2 N pz 305 4.616422 11 C px
Vector 123 Occ=0.000000D+00 E= 4.513609D-01
MO Center= -5.8D-02, 6.1D-02, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -7.158426 12 C pz 307 6.933716 11 C pz
104 6.193835 4 C pz 218 -5.959260 8 C px
305 5.547954 11 C px 306 -5.452480 11 C py
133 -4.929981 5 C pz 219 4.642140 8 C py
374 4.409802 14 N py 44 4.307973 2 N px
Vector 124 Occ=0.000000D+00 E= 4.527634D-01
MO Center= -8.4D-01, -2.9D-01, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.574856 8 C pz 275 7.990633 10 C s
372 7.874148 14 N s 430 -6.625926 16 O s
160 6.516383 6 C px 374 -5.796056 14 N py
218 -5.579678 8 C px 133 5.237100 5 C pz
375 -4.796218 14 N pz 104 -4.764310 4 C pz
Vector 125 Occ=0.000000D+00 E= 4.583500D-01
MO Center= -1.4D+00, -3.2D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.041944 8 C pz 307 -7.439457 11 C pz
275 5.702028 10 C s 218 -5.091237 8 C px
219 4.772585 8 C py 43 4.579850 2 N s
305 4.595579 11 C px 300 -4.494668 11 C s
335 4.337096 12 C py 374 -3.862079 14 N py
Vector 126 Occ=0.000000D+00 E= 4.660385D-01
MO Center= 1.4D-01, -2.4D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.389795 8 C s 220 15.535933 8 C pz
103 14.740288 4 C py 131 12.980702 5 C px
219 -12.719117 8 C py 130 -11.327603 5 C s
162 10.131702 6 C pz 101 -9.943384 4 C s
159 9.704582 6 C s 45 -8.100935 2 N py
Vector 127 Occ=0.000000D+00 E= 4.675568D-01
MO Center= -8.5D-01, -2.6D-01, 7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.101677 6 C pz 131 8.056256 5 C px
43 -7.215308 2 N s 217 7.026868 8 C s
372 6.154239 14 N s 430 -5.442050 16 O s
219 -4.819153 8 C py 132 4.611306 5 C py
159 4.604999 6 C s 220 4.301419 8 C pz
Vector 128 Occ=0.000000D+00 E= 4.739594D-01
MO Center= -9.3D-02, -3.1D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.992915 2 N s 336 -9.055475 12 C pz
307 8.744582 11 C pz 131 6.829063 5 C px
375 -6.232148 14 N pz 162 6.154803 6 C pz
72 -5.805926 3 O s 219 -5.106787 8 C py
217 4.782090 8 C s 449 -4.502760 17 H s
Vector 129 Occ=0.000000D+00 E= 4.772856D-01
MO Center= -2.2D-01, 2.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.849778 14 N s 162 8.180100 6 C pz
131 6.015947 5 C px 219 -5.607755 8 C py
401 -5.238777 15 O s 104 -5.157764 4 C pz
217 5.167497 8 C s 188 -4.368229 7 O s
375 4.313994 14 N pz 14 -3.953684 1 O s
Vector 130 Occ=0.000000D+00 E= 4.796730D-01
MO Center= 1.9D-02, -9.9D-02, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.737060 8 C pz 131 14.741970 5 C px
217 13.013268 8 C s 104 -10.966673 4 C pz
101 -9.666753 4 C s 307 -9.672616 11 C pz
132 9.167269 5 C py 130 -8.972759 5 C s
159 8.140151 6 C s 306 -7.453047 11 C py
Vector 131 Occ=0.000000D+00 E= 4.841180D-01
MO Center= 1.0D-01, -9.4D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.172715 14 N s 43 7.604611 2 N s
430 -6.589825 16 O s 161 5.051716 6 C py
14 -4.937128 1 O s 155 -4.926864 6 C s
335 4.775147 12 C py 401 -4.482259 15 O s
46 4.353583 2 N pz 352 -4.081505 13 H s
Vector 132 Occ=0.000000D+00 E= 4.933230D-01
MO Center= -7.7D-02, -5.0D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.395386 6 C px 131 13.013435 5 C px
133 11.143242 5 C pz 217 10.502054 8 C s
132 9.592135 5 C py 220 8.540884 8 C pz
101 -8.233672 4 C s 459 8.104897 18 H s
130 -8.057383 5 C s 334 -7.040434 12 C px
Vector 133 Occ=0.000000D+00 E= 4.978000D-01
MO Center= -5.7D-01, 3.3D-02, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 17.617229 14 N s 217 -14.992454 8 C s
162 -13.939850 6 C pz 160 -13.423393 6 C px
132 -12.375963 5 C py 220 -11.451343 8 C pz
131 -10.612664 5 C px 218 10.311117 8 C px
130 9.070768 5 C s 219 9.058691 8 C py
Vector 134 Occ=0.000000D+00 E= 5.048033D-01
MO Center= -1.6D-01, 9.7D-02, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.721939 5 C px 103 7.850941 4 C py
43 -7.798230 2 N s 372 -7.718758 14 N s
217 7.592089 8 C s 72 6.728006 3 O s
104 -6.546189 4 C pz 130 -6.193125 5 C s
160 5.993839 6 C px 45 -5.889951 2 N py
center of mass
--------------
x = -0.10297029 y = -0.07371446 z = 0.03358951
moments of inertia (a.u.)
------------------
4217.248199885335 -833.572844830808 -1139.735236328032
-833.572844830808 4219.259021191135 -233.575616458734
-1139.735236328032 -233.575616458734 2949.986527858889
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.068994 7.320822 7.320822 -14.572650
1 0 1 0 -0.935870 8.636114 8.636114 -18.208099
1 0 0 1 -0.649596 -1.507883 -1.507883 2.366169
2 2 0 0 -83.674029 -419.957692 -419.957692 756.241356
2 1 1 0 -8.080363 -221.891255 -221.891255 435.702148
2 1 0 1 -9.208985 -291.069077 -291.069077 572.929170
2 0 2 0 -73.785077 -441.243697 -441.243697 808.702317
2 0 1 1 3.259989 -67.573507 -67.573507 138.407003
2 0 0 2 -90.659724 -753.880508 -753.880508 1417.101291
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.304097 0.749022 5.789219 -0.000421 -0.000455 0.000076
2 N 3.577054 1.857978 3.873500 0.000120 -0.000228 -0.000044
3 O 4.458936 3.908333 3.194707 0.000603 0.001269 -0.000405
4 C 1.582803 0.685029 2.343182 -0.000143 -0.001951 0.000308
5 C 0.601782 -1.608563 3.107865 0.000646 0.001406 0.000478
6 C -1.680803 -2.622615 1.854445 -0.000818 -0.000768 -0.002049
7 O -4.084930 -1.937146 3.228824 -0.000134 -0.000612 0.000657
8 C -1.724847 -1.814092 -0.826490 0.000024 0.000899 0.001090
9 O -3.108854 -3.265807 -2.501635 0.000325 -0.000198 -0.000899
10 C -1.697276 -5.203101 -3.725000 -0.000695 0.000152 0.000630
11 C -0.686097 0.494282 -1.490887 0.000211 -0.000926 0.000377
12 C 0.867878 1.915183 0.117750 0.000535 -0.000365 -0.000506
13 H 1.528666 3.767337 -0.379184 -0.000275 0.000339 0.000255
14 N -1.134613 1.556638 -4.009178 -0.000524 -0.000129 -0.000455
15 O -1.638205 3.822656 -4.158267 -0.000261 -0.000446 -0.000538
16 O -0.956595 0.166378 -5.860394 0.000297 0.000841 0.000734
17 H 1.393221 -2.576720 4.714024 -0.000221 -0.000023 0.000132
18 H -1.774384 -4.676319 1.991734 0.000316 -0.000002 0.000456
19 H -4.099593 -0.118252 3.316809 -0.000135 0.000777 -0.000047
20 H -3.034116 -6.272386 -4.869442 -0.000037 0.000088 -0.000119
21 H -0.818274 -6.465886 -2.343182 0.000328 0.000286 0.000001
22 H -0.241496 -4.392415 -4.939669 0.000260 0.000044 -0.000131
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 17.29 |
----------------------------------------
| WALL | 0.01 | 20.08 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -831.89936848 -6.9D-05 0.00146 0.00030 0.01892 0.06995 2503.5
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 1.23292 0.00015
2 Stretch 2 3 1.23452 0.00146
3 Stretch 2 4 1.46790 0.00026
4 Stretch 4 5 1.38071 -0.00094
5 Stretch 4 12 1.39776 0.00019
6 Stretch 5 6 1.47882 0.00066
7 Stretch 5 17 1.07717 0.00003
8 Stretch 6 7 1.50965 0.00056
9 Stretch 6 8 1.48199 -0.00032
10 Stretch 6 18 1.09032 0.00002
11 Stretch 7 19 0.96367 0.00077
12 Stretch 8 9 1.38287 0.00003
13 Stretch 8 11 1.38489 -0.00076
14 Stretch 9 10 1.42409 -0.00066
15 Stretch 10 20 1.08968 0.00005
16 Stretch 10 21 1.09435 -0.00003
17 Stretch 10 22 1.09117 0.00028
18 Stretch 11 12 1.40222 -0.00006
19 Stretch 11 14 1.46569 0.00042
20 Stretch 12 13 1.07334 0.00016
21 Stretch 14 15 1.23091 -0.00034
22 Stretch 14 16 1.22873 -0.00107
23 Bend 1 2 3 122.65678 0.00023
24 Bend 1 2 4 118.46940 -0.00051
25 Bend 2 4 5 118.70700 0.00013
26 Bend 2 4 12 117.54582 -0.00012
27 Bend 3 2 4 118.87381 0.00028
28 Bend 4 5 6 119.64579 -0.00006
29 Bend 4 5 17 120.20963 0.00012
30 Bend 4 12 11 114.86436 -0.00004
31 Bend 4 12 13 122.92317 -0.00003
32 Bend 5 4 12 123.67988 -0.00001
33 Bend 5 6 7 112.64748 -0.00010
34 Bend 5 6 8 109.72164 -0.00016
35 Bend 5 6 18 111.64762 -0.00012
36 Bend 6 5 17 119.92709 -0.00005
37 Bend 6 7 19 105.66725 0.00007
38 Bend 6 8 9 117.48987 0.00025
39 Bend 6 8 11 119.43493 0.00019
40 Bend 7 6 8 112.24469 0.00018
41 Bend 7 6 18 99.73658 -0.00003
42 Bend 8 6 18 110.53828 0.00025
43 Bend 8 9 10 114.42562 -0.00043
44 Bend 8 11 12 123.47876 0.00011
45 Bend 8 11 14 120.32226 -0.00032
46 Bend 9 8 11 122.51159 -0.00043
47 Bend 9 10 20 106.61477 0.00002
48 Bend 9 10 21 111.02491 -0.00002
49 Bend 9 10 22 110.79815 -0.00000
50 Bend 11 12 13 122.13908 0.00007
51 Bend 11 14 15 117.83872 0.00043
52 Bend 11 14 16 118.86931 -0.00013
53 Bend 12 11 14 116.18377 0.00021
54 Bend 15 14 16 123.28336 -0.00030
55 Bend 20 10 21 109.28207 0.00016
56 Bend 20 10 22 109.57888 -0.00002
57 Bend 21 10 22 109.48703 -0.00013
58 Torsion 1 2 4 5 0.00814 -0.00004
59 Torsion 1 2 4 12 -177.11938 -0.00009
60 Torsion 2 4 5 6 169.91644 0.00010
61 Torsion 2 4 5 17 -4.72196 0.00003
62 Torsion 2 4 12 11 168.68271 0.00003
63 Torsion 2 4 12 13 -8.25978 -0.00006
64 Torsion 3 2 4 5 179.97715 0.00001
65 Torsion 3 2 4 12 2.84963 -0.00004
66 Torsion 4 5 6 7 -94.02974 -0.00017
67 Torsion 4 5 6 8 31.79591 -0.00013
68 Torsion 4 5 6 18 154.70113 -0.00001
69 Torsion 4 12 11 8 8.11583 0.00002
70 Torsion 4 12 11 14 -170.46644 0.00004
71 Torsion 5 4 12 11 -8.28954 -0.00003
72 Torsion 5 4 12 13 174.76797 -0.00012
73 Torsion 5 6 7 19 57.18875 0.00005
74 Torsion 5 6 8 9 156.51954 0.00001
75 Torsion 5 6 8 11 -31.87086 0.00003
76 Torsion 6 5 4 12 -13.14432 0.00016
77 Torsion 6 8 9 10 -92.00231 -0.00005
78 Torsion 6 8 11 12 13.39837 0.00012
79 Torsion 6 8 11 14 -168.07552 0.00011
80 Torsion 7 6 5 17 80.62399 -0.00009
81 Torsion 7 6 8 9 -77.42528 -0.00012
82 Torsion 7 6 8 11 94.18432 -0.00010
83 Torsion 8 6 5 17 -153.55036 -0.00005
84 Torsion 8 6 7 19 -67.26185 0.00021
85 Torsion 8 9 10 20 175.96366 -0.00001
86 Torsion 8 9 10 21 57.02474 -0.00020
87 Torsion 8 9 10 22 -64.86524 -0.00002
88 Torsion 8 11 12 13 -174.91508 0.00011
89 Torsion 8 11 14 15 136.51874 -0.00016
90 Torsion 8 11 14 16 -44.51302 -0.00022
91 Torsion 9 8 6 18 32.96120 0.00009
92 Torsion 9 8 11 12 -175.43132 0.00020
93 Torsion 9 8 11 14 3.09479 0.00020
94 Torsion 10 9 8 11 96.66510 -0.00013
95 Torsion 11 8 6 18 -155.42920 0.00012
96 Torsion 12 4 5 17 172.21728 0.00009
97 Torsion 12 11 14 15 -44.85118 -0.00017
98 Torsion 12 11 14 16 134.11706 -0.00023
99 Torsion 13 12 11 14 6.50265 0.00013
100 Torsion 17 5 6 18 -30.64514 0.00007
101 Torsion 18 6 7 19 175.68842 -0.00014
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.46176E-07
Largest S eigenvalue : 6.41288E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.46D-07 1.48D-06 2.14D-06 5.73D-06 6.41D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2395.7
Time prior to 1st pass: 2395.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8989483420 -1.86D+03 1.52D-04 3.16D-03 2405.4
d= 0,ls=0.0,diis 2 -831.8994049800 -4.57D-04 2.73D-05 5.07D-05 2415.2
d= 0,ls=0.0,diis 3 -831.8994075869 -2.61D-06 1.83D-05 4.30D-05 2425.0
d= 0,ls=0.0,diis 4 -831.8994091195 -1.53D-06 9.13D-06 3.20D-05 2434.7
d= 0,ls=0.0,diis 5 -831.8994127542 -3.63D-06 2.68D-06 2.99D-06 2444.5
d= 0,ls=0.0,diis 6 -831.8994130304 -2.76D-07 1.23D-06 3.42D-07 2454.3
Total DFT energy = -831.899413030443
One electron energy = -3195.475197237551
Coulomb energy = 1441.263244520630
Exchange-Corr. energy = -106.107080232656
Nuclear repulsion energy = 1028.419619919134
Numeric. integr. density = 112.000066441339
Total iterative time = 58.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004186D+01
MO Center= 3.2D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565187 5 C s 118 0.452644 5 C s
Vector 16 Occ=2.000000D+00 E=-1.110523D+00
MO Center= -6.4D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389560 14 N s 422 0.269502 16 O s
393 0.266931 15 O s 368 0.165059 14 N s
426 0.157501 16 O s 397 0.152789 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101874D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390617 2 N s 6 0.268331 1 O s
64 0.267012 3 O s 10 0.157546 1 O s
68 0.155979 3 O s 39 0.150238 2 N s
Vector 18 Occ=2.000000D+00 E=-9.399016D-01
MO Center= -1.1D+00, -5.9D-01, -1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.381115 9 O s 242 0.241831 9 O s
393 -0.240608 15 O s 422 0.220798 16 O s
397 -0.165074 15 O s
Vector 19 Occ=2.000000D+00 E=-9.326307D-01
MO Center= -9.6D-01, -1.7D-01, -2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.323081 9 O s 422 -0.284862 16 O s
393 0.267979 15 O s 242 0.209128 9 O s
426 -0.205370 16 O s 397 0.187134 15 O s
Vector 20 Occ=2.000000D+00 E=-9.266514D-01
MO Center= 2.2D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356977 1 O s 64 -0.358036 3 O s
10 0.264469 1 O s 68 -0.265146 3 O s
37 -0.160729 2 N py
Vector 21 Occ=2.000000D+00 E=-8.697136D-01
MO Center= -1.9D+00, -9.3D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503504 7 O s 184 0.348201 7 O s
176 -0.170861 7 O s 151 0.167152 6 C s
Vector 22 Occ=2.000000D+00 E=-7.488564D-01
MO Center= 1.1D-01, 2.0D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.253490 11 C s 93 0.240112 4 C s
325 0.212601 12 C s
Vector 23 Occ=2.000000D+00 E=-6.937633D-01
MO Center= 3.4D-01, 3.9D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.250046 4 C s 296 -0.241228 11 C s
372 0.156070 14 N s
Vector 24 Occ=2.000000D+00 E=-6.429715D-01
MO Center= -4.3D-01, -6.6D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.268077 6 C s 209 0.204123 8 C s
122 0.163016 5 C s
Vector 25 Occ=2.000000D+00 E=-5.996649D-01
MO Center= -4.2D-01, -1.6D+00, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352967 10 C s
Vector 26 Occ=2.000000D+00 E=-5.758013D-01
MO Center= 9.0D-02, 3.6D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.285853 12 C s 364 -0.221972 14 N s
Vector 27 Occ=2.000000D+00 E=-5.363529D-01
MO Center= 4.3D-02, -7.1D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212855 5 C s 209 0.206161 8 C s
267 0.197878 10 C s 35 0.194897 2 N s
238 -0.163910 9 O s
Vector 28 Occ=2.000000D+00 E=-5.014260D-01
MO Center= -4.6D-01, -4.1D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248331 6 C s 325 0.171383 12 C s
Vector 29 Occ=2.000000D+00 E=-4.597490D-01
MO Center= 2.2D-03, 4.7D-01, -9.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218637 16 O s 422 0.202647 16 O s
364 -0.198008 14 N s 397 0.173622 15 O s
393 0.166054 15 O s
Vector 30 Occ=2.000000D+00 E=-4.452634D-01
MO Center= 9.8D-01, 7.4D-01, 7.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.196270 1 O s 68 0.183647 3 O s
6 0.179857 1 O s 64 0.167350 3 O s
35 -0.166124 2 N s
Vector 31 Occ=2.000000D+00 E=-4.186713D-01
MO Center= -5.3D-01, 3.6D-01, -1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.267843 14 N px 361 0.176554 14 N px
369 0.168459 14 N px 220 0.161708 8 C pz
394 0.150051 15 O px
Vector 32 Occ=2.000000D+00 E=-4.087569D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228954 2 N px 38 -0.186119 2 N pz
32 0.150244 2 N px 37 -0.150480 2 N py
Vector 33 Occ=2.000000D+00 E=-4.041509D-01
MO Center= -5.6D-01, -1.0D-01, -1.6D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.168107 16 O s 397 0.165744 15 O s
Vector 34 Occ=2.000000D+00 E=-4.023500D-01
MO Center= -6.3D-02, 4.3D-01, -9.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.176433 15 O s 366 0.167588 14 N py
395 -0.153082 15 O py
Vector 35 Occ=2.000000D+00 E=-3.932666D-01
MO Center= 1.6D+00, 9.6D-01, 1.5D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.232951 1 O s 68 -0.207158 3 O s
6 0.186561 1 O s 9 0.172640 1 O pz
37 0.165141 2 N py 64 -0.165353 3 O s
38 -0.159963 2 N pz 66 -0.159347 3 O py
Vector 36 Occ=2.000000D+00 E=-3.822643D-01
MO Center= 5.8D-04, -2.8D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.184911 4 C s
Vector 37 Occ=2.000000D+00 E=-3.671345D-01
MO Center= -1.1D+00, -7.0D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.209801 7 O py
Vector 38 Occ=2.000000D+00 E=-3.543724D-01
MO Center= -6.2D-01, -1.3D+00, -5.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.165280 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494551D-01
MO Center= -9.1D-01, -1.6D+00, -1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189487 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.194108D-01
MO Center= -3.6D-01, -1.1D+00, -6.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140940 10 C py 497 0.135634 22 H s
Vector 41 Occ=2.000000D+00 E=-3.065743D-01
MO Center= -8.4D-01, -1.2D+00, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.179883 6 C py 181 0.159100 7 O px
Vector 42 Occ=2.000000D+00 E=-3.014493D-01
MO Center= -2.0D-01, -3.4D-01, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.141074 12 C py 123 0.136714 5 C px
209 0.133070 8 C s
Vector 43 Occ=2.000000D+00 E=-2.632480D-01
MO Center= -2.7D-02, -5.7D-01, 9.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.169525 17 H s 125 0.161737 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.444370D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.237464 9 O px 243 0.207355 9 O px
235 0.163802 9 O px 268 -0.157837 10 C px
477 0.157917 20 H s
Vector 45 Occ=2.000000D+00 E=-2.349090D-01
MO Center= -1.0D+00, -8.7D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.186508 7 O py 184 -0.179202 7 O s
457 0.150377 18 H s
Vector 46 Occ=2.000000D+00 E=-2.186457D-01
MO Center= -3.7D-01, 9.7D-02, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.141843 12 C px
Vector 47 Occ=2.000000D+00 E=-2.032003D-01
MO Center= -6.0D-01, 7.5D-01, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.251642 15 O px 398 0.226601 15 O px
423 -0.203417 16 O px 427 -0.184992 16 O px
390 0.173545 15 O px
Vector 48 Occ=2.000000D+00 E=-1.986861D-01
MO Center= -3.4D-01, 6.9D-01, -1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 0.224476 14 N s 423 -0.224973 16 O px
427 -0.206242 16 O px 307 0.190046 11 C pz
394 0.167967 15 O px 398 0.156586 15 O px
419 -0.155035 16 O px 396 -0.152414 15 O pz
Vector 49 Occ=2.000000D+00 E=-1.949545D-01
MO Center= 2.3D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.239275 3 O px 69 0.218447 3 O px
7 -0.201639 1 O px 11 -0.184227 1 O px
9 0.177293 1 O pz 61 0.164647 3 O px
13 0.159565 1 O pz 8 0.155107 1 O py
67 -0.153257 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923181D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.193889 3 O pz 7 0.187055 1 O px
71 0.185918 3 O pz 11 0.169315 1 O px
43 0.165001 2 N s 65 0.155215 3 O px
Vector 51 Occ=2.000000D+00 E=-1.824372D-01
MO Center= -5.1D-01, 6.1D-01, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.259073 15 O pz 424 0.250728 16 O py
400 0.244421 15 O pz 428 0.223792 16 O py
392 0.179112 15 O pz 420 0.175363 16 O py
Vector 52 Occ=2.000000D+00 E=-1.732761D-01
MO Center= -1.3D+00, -9.8D-01, -2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.209128 8 C py 162 0.204089 6 C pz
183 0.196923 7 O pz 187 0.185361 7 O pz
241 0.167493 9 O pz 181 0.160009 7 O px
132 0.159004 5 C py 245 0.159100 9 O pz
240 -0.156101 9 O py 244 -0.154431 9 O py
Vector 53 Occ=2.000000D+00 E=-1.718697D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.258720 3 O pz 8 0.256065 1 O py
71 -0.237267 3 O pz 12 0.232487 1 O py
7 0.180532 1 O px 131 -0.180956 5 C px
63 -0.180045 3 O pz 4 0.178974 1 O py
11 0.173965 1 O px 65 -0.155947 3 O px
Vector 54 Occ=2.000000D+00 E=-1.452185D-01
MO Center= -1.3D+00, -1.1D+00, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.240083 7 O pz 187 0.235168 7 O pz
241 -0.201483 9 O pz 245 -0.200582 9 O pz
179 0.167367 7 O pz 219 -0.150506 8 C py
244 0.150816 9 O py
Vector 55 Occ=2.000000D+00 E=-1.307876D-01
MO Center= -1.6D-01, -5.6D-02, 1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.175693 11 C px
Vector 56 Occ=2.000000D+00 E=-4.864815D-02
MO Center= -2.1D-01, -3.7D-01, 5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.183469 12 C px 210 0.180610 8 C px
214 0.180227 8 C px 326 -0.177386 12 C px
219 -0.158980 8 C py
Vector 57 Occ=0.000000D+00 E= 3.341025D-02
MO Center= 1.6D+00, 8.4D-01, 1.8D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.258030 2 N px 220 -0.254832 8 C pz
161 -0.235349 6 C py 36 0.222216 2 N px
42 -0.200828 2 N pz 307 0.199606 11 C pz
41 -0.174312 2 N py 69 -0.172911 3 O px
38 -0.171830 2 N pz 11 -0.167213 1 O px
Vector 58 Occ=0.000000D+00 E= 3.618836D-02
MO Center= -5.7D-01, 6.6D-01, -1.9D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.387062 14 N px 365 0.329102 14 N px
427 -0.256572 16 O px 398 -0.252852 15 O px
220 -0.232488 8 C pz 373 0.224343 14 N px
423 -0.225127 16 O px 352 -0.223088 13 H s
394 -0.222351 15 O px 361 0.219432 14 N px
Vector 59 Occ=0.000000D+00 E= 8.284681D-02
MO Center= -7.2D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.251035 10 C s 479 -2.070463 20 H s
489 -1.691992 21 H s 220 1.673890 8 C pz
219 1.335544 8 C py 499 -1.258745 22 H s
161 -1.146052 6 C py 459 -1.058840 18 H s
271 0.903512 10 C s 246 -0.833720 9 O s
Vector 60 Occ=0.000000D+00 E= 1.035993D-01
MO Center= -3.4D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.674426 17 H s 133 -2.667308 5 C pz
479 -2.394121 20 H s 459 2.273021 18 H s
131 -1.977215 5 C px 161 1.814220 6 C py
275 1.815977 10 C s 102 1.778132 4 C px
43 -1.446040 2 N s 217 -1.412144 8 C s
Vector 61 Occ=0.000000D+00 E= 1.102387D-01
MO Center= -1.4D+00, -4.5D-01, 4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.957844 13 H s 161 2.782959 6 C py
479 -2.337083 20 H s 335 2.302233 12 C py
459 2.286036 18 H s 489 2.179025 21 H s
469 -1.803024 19 H s 133 -1.358967 5 C pz
449 1.224602 17 H s 131 -1.083063 5 C px
Vector 62 Occ=0.000000D+00 E= 1.169216D-01
MO Center= -2.7D-01, -2.0D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.380217 10 C s 459 3.609181 18 H s
219 3.471430 8 C py 352 -3.391161 13 H s
499 -3.386347 22 H s 335 3.345766 12 C py
479 3.288766 20 H s 217 -3.041356 8 C s
162 -2.373304 6 C pz 489 -2.336706 21 H s
Vector 63 Occ=0.000000D+00 E= 1.277216D-01
MO Center= -5.0D-01, 3.0D-01, 1.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.485151 13 H s 335 -3.355074 12 C py
275 3.110266 10 C s 220 2.888899 8 C pz
479 2.622270 20 H s 307 -2.589602 11 C pz
489 -2.159876 21 H s 469 -1.992606 19 H s
333 -1.965279 12 C s 306 1.758979 11 C py
Vector 64 Occ=0.000000D+00 E= 1.300229D-01
MO Center= 6.0D-01, -1.7D+00, 1.4D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.673871 17 H s 133 -5.509920 5 C pz
131 -4.680641 5 C px 459 -4.653641 18 H s
161 -4.052561 6 C py 352 -4.016412 13 H s
335 3.462635 12 C py 219 3.003879 8 C py
217 -2.287831 8 C s 104 2.190261 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.374705D-01
MO Center= 1.3D-01, -6.6D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.479159 18 H s 499 2.484807 22 H s
489 -2.312231 21 H s 352 -1.940892 13 H s
335 1.494732 12 C py 161 1.387203 6 C py
278 1.075224 10 C pz 220 0.913878 8 C pz
131 0.792844 5 C px 43 0.716963 2 N s
Vector 66 Occ=0.000000D+00 E= 1.408514D-01
MO Center= -2.3D-01, -1.2D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.750699 18 H s 161 3.630692 6 C py
499 2.755382 22 H s 104 -2.568196 4 C pz
307 -2.536224 11 C pz 489 -2.273992 21 H s
275 1.794009 10 C s 372 -1.759474 14 N s
160 1.416985 6 C px 449 -1.415108 17 H s
Vector 67 Occ=0.000000D+00 E= 1.481206D-01
MO Center= -1.9D-02, -2.0D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.092244 18 H s 219 4.821743 8 C py
43 -4.265575 2 N s 104 3.535334 4 C pz
217 -3.309403 8 C s 130 3.281926 5 C s
275 3.246843 10 C s 489 3.228022 21 H s
131 -3.141429 5 C px 101 2.985393 4 C s
Vector 68 Occ=0.000000D+00 E= 1.631166D-01
MO Center= 2.8D-01, 2.3D-02, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.436548 2 N s 459 -4.951718 18 H s
102 -4.298020 4 C px 104 -4.214177 4 C pz
161 -3.811547 6 C py 449 3.580159 17 H s
307 -3.511880 11 C pz 489 3.199427 21 H s
499 -2.297245 22 H s 372 -2.156496 14 N s
Vector 69 Occ=0.000000D+00 E= 1.799610D-01
MO Center= -1.2D-01, -1.7D+00, 4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.899411 18 H s 449 -3.168485 17 H s
160 2.938427 6 C px 131 2.867895 5 C px
489 -2.744391 21 H s 479 2.614900 20 H s
161 2.593875 6 C py 276 2.286501 10 C px
499 -2.164454 22 H s 133 2.086668 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.811848D-01
MO Center= -1.1D-01, -8.7D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.342803 14 N s 307 4.020763 11 C pz
161 -3.689360 6 C py 479 -2.810313 20 H s
489 2.662029 21 H s 278 -2.147580 10 C pz
306 -2.025986 11 C py 430 -2.032702 16 O s
188 1.927898 7 O s 276 -1.908189 10 C px
Vector 71 Occ=0.000000D+00 E= 1.871319D-01
MO Center= 4.1D-03, 1.8D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.165854 11 C pz 372 5.351817 14 N s
217 -4.715376 8 C s 459 -4.681866 18 H s
161 -4.535832 6 C py 103 -3.875706 4 C py
352 3.752186 13 H s 304 -3.270910 11 C s
219 3.074431 8 C py 159 -2.952651 6 C s
Vector 72 Occ=0.000000D+00 E= 1.903854D-01
MO Center= -2.8D-01, -1.2D+00, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.318703 10 C s 161 -5.719573 6 C py
459 -5.166330 18 H s 220 4.686776 8 C pz
219 3.827301 8 C py 102 -2.543885 4 C px
306 -2.526947 11 C py 278 2.421359 10 C pz
132 2.330450 5 C py 130 -2.293064 5 C s
Vector 73 Occ=0.000000D+00 E= 1.971784D-01
MO Center= -6.8D-01, 6.5D-01, 7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.120992 2 N s 275 -4.544484 10 C s
220 -4.397836 8 C pz 307 4.384061 11 C pz
372 4.400160 14 N s 72 -2.864831 3 O s
102 -2.647342 4 C px 217 -2.630429 8 C s
103 -2.519188 4 C py 304 -2.232373 11 C s
Vector 74 Occ=0.000000D+00 E= 2.000870D-01
MO Center= -8.5D-01, -7.5D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.147409 8 C pz 275 8.843217 10 C s
459 -4.403352 18 H s 219 4.266178 8 C py
277 3.914699 10 C py 131 3.557037 5 C px
499 -3.454021 22 H s 161 -3.318594 6 C py
162 2.590295 6 C pz 489 2.434882 21 H s
Vector 75 Occ=0.000000D+00 E= 2.011338D-01
MO Center= -3.5D-01, -2.6D+00, -4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.291942 10 C s 161 -6.503697 6 C py
43 5.178950 2 N s 219 5.106532 8 C py
459 -4.756710 18 H s 103 -4.240736 4 C py
489 -4.128497 21 H s 130 3.845903 5 C s
217 -3.821512 8 C s 102 -3.456218 4 C px
Vector 76 Occ=0.000000D+00 E= 2.107091D-01
MO Center= -4.8D-01, -1.2D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.148034 6 C pz 217 7.113382 8 C s
131 4.548679 5 C px 459 -4.154433 18 H s
159 3.831837 6 C s 275 -3.821908 10 C s
306 -3.689553 11 C py 132 3.085901 5 C py
336 -2.915364 12 C pz 489 2.876598 21 H s
Vector 77 Occ=0.000000D+00 E= 2.149100D-01
MO Center= -5.5D-01, -1.9D+00, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.134008 10 C s 372 -6.253076 14 N s
307 -5.406473 11 C pz 479 -5.157184 20 H s
161 4.629438 6 C py 401 4.273461 15 O s
217 3.632379 8 C s 219 -3.627200 8 C py
220 3.577853 8 C pz 449 3.483439 17 H s
Vector 78 Occ=0.000000D+00 E= 2.191669D-01
MO Center= -2.0D-01, -1.0D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.408604 10 C s 401 -4.755150 15 O s
499 -3.447343 22 H s 132 3.408328 5 C py
334 -3.275872 12 C px 102 2.960327 4 C px
374 2.966541 14 N py 162 2.852991 6 C pz
305 2.532326 11 C px 372 2.481567 14 N s
Vector 79 Occ=0.000000D+00 E= 2.225764D-01
MO Center= -5.1D-01, -5.6D-01, 4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.718954 14 N s 307 -7.616896 11 C pz
43 7.081133 2 N s 104 -7.070496 4 C pz
160 5.837003 6 C px 220 5.542185 8 C pz
219 5.019808 8 C py 275 4.247887 10 C s
336 3.559139 12 C pz 132 3.235837 5 C py
Vector 80 Occ=0.000000D+00 E= 2.289369D-01
MO Center= 4.2D-01, -5.8D-01, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.736581 8 C py 275 10.178825 10 C s
217 -10.050800 8 C s 131 -8.301757 5 C px
335 8.248780 12 C py 162 -6.839439 6 C pz
103 -6.679766 4 C py 305 6.558057 11 C px
352 -5.941058 13 H s 133 -5.877849 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.333392D-01
MO Center= 1.0D-01, -8.3D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.568501 10 C s 217 8.164877 8 C s
132 7.066398 5 C py 220 6.581871 8 C pz
131 6.152214 5 C px 219 -6.024125 8 C py
104 -5.783760 4 C pz 305 -5.266627 11 C px
130 -5.236619 5 C s 159 5.069398 6 C s
Vector 82 Occ=0.000000D+00 E= 2.386728D-01
MO Center= 4.1D-01, 6.8D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.043273 2 N s 335 -5.931863 12 C py
220 5.553534 8 C pz 352 5.199975 13 H s
102 -4.663789 4 C px 131 4.407390 5 C px
275 3.459178 10 C s 499 -3.008315 22 H s
130 -2.992252 5 C s 101 -2.838726 4 C s
Vector 83 Occ=0.000000D+00 E= 2.404000D-01
MO Center= -1.5D-01, 5.0D-02, -7.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.775256 2 N s 335 6.771101 12 C py
218 6.653809 8 C px 352 -6.082252 13 H s
161 5.098586 6 C py 305 -4.408802 11 C px
104 -4.380814 4 C pz 72 -3.727008 3 O s
102 -3.108433 4 C px 334 2.967399 12 C px
Vector 84 Occ=0.000000D+00 E= 2.440367D-01
MO Center= -1.6D-01, -1.1D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.961150 10 C s 449 -6.551947 17 H s
217 6.429462 8 C s 459 5.814021 18 H s
161 4.847092 6 C py 103 4.711947 4 C py
131 4.535963 5 C px 133 4.439766 5 C pz
306 -4.454060 11 C py 219 -4.415971 8 C py
Vector 85 Occ=0.000000D+00 E= 2.508589D-01
MO Center= -8.4D-01, -6.8D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.967995 6 C pz 160 8.141798 6 C px
130 -7.442305 5 C s 219 -6.047331 8 C py
335 -6.028858 12 C py 103 5.842296 4 C py
217 5.787802 8 C s 131 5.124697 5 C px
218 -5.032999 8 C px 101 -4.792547 4 C s
Vector 86 Occ=0.000000D+00 E= 2.531535D-01
MO Center= 1.4D-01, -1.8D+00, 1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.898927 5 C pz 449 -9.921105 17 H s
459 8.348444 18 H s 43 6.813878 2 N s
104 -5.997620 4 C pz 161 5.961400 6 C py
275 5.941574 10 C s 131 5.703891 5 C px
220 3.156925 8 C pz 336 3.083865 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.588286D-01
MO Center= 7.3D-02, -3.5D-01, 9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.325467 6 C pz 131 9.804230 5 C px
217 9.468043 8 C s 220 9.389125 8 C pz
130 -7.046938 5 C s 104 -6.380263 4 C pz
159 6.378991 6 C s 459 -6.226825 18 H s
101 -5.936770 4 C s 103 5.693718 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678241D-01
MO Center= -4.2D-01, -3.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.298189 14 N s 218 -7.121399 8 C px
102 6.851452 4 C px 305 6.367595 11 C px
160 5.646386 6 C px 334 -5.268325 12 C px
430 -5.228816 16 O s 307 4.894681 11 C pz
459 4.810153 18 H s 161 4.610799 6 C py
Vector 89 Occ=0.000000D+00 E= 2.685707D-01
MO Center= -2.0D-01, -2.0D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.103604 5 C px 162 9.245491 6 C pz
305 -7.556366 11 C px 132 7.198057 5 C py
217 6.741413 8 C s 130 -6.356713 5 C s
160 5.785475 6 C px 101 -5.609290 4 C s
102 -5.356996 4 C px 219 -4.946510 8 C py
Vector 90 Occ=0.000000D+00 E= 2.759423D-01
MO Center= -2.1D-01, -4.8D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.033779 6 C pz 336 -8.219568 12 C pz
307 7.257444 11 C pz 131 6.316902 5 C px
217 4.651281 8 C s 133 -4.239890 5 C pz
132 4.150538 5 C py 459 -3.762324 18 H s
352 -3.708795 13 H s 102 -3.390846 4 C px
Vector 91 Occ=0.000000D+00 E= 2.828166D-01
MO Center= 1.2D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -9.107250 4 C pz 43 8.279601 2 N s
14 -6.675332 1 O s 307 -6.081251 11 C pz
161 5.393961 6 C py 133 4.911365 5 C pz
46 4.861274 2 N pz 220 4.412534 8 C pz
336 4.412025 12 C pz 45 -4.389384 2 N py
Vector 92 Occ=0.000000D+00 E= 2.867543D-01
MO Center= 3.3D-01, 7.4D-02, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.945322 8 C pz 372 -16.609184 14 N s
307 -15.512561 11 C pz 132 14.550059 5 C py
217 14.389808 8 C s 131 14.054713 5 C px
162 12.626316 6 C pz 160 10.855840 6 C px
101 -9.382799 4 C s 159 9.159615 6 C s
Vector 93 Occ=0.000000D+00 E= 2.883150D-01
MO Center= 2.1D-02, 9.8D-02, 9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.985032 8 C s 131 17.909457 5 C px
162 16.331945 6 C pz 132 15.938771 5 C py
130 -14.863540 5 C s 160 14.930096 6 C px
104 -14.484329 4 C pz 220 14.398862 8 C pz
101 -12.626287 4 C s 219 -12.689317 8 C py
Vector 94 Occ=0.000000D+00 E= 2.908165D-01
MO Center= 1.9D-01, 1.9D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.745169 2 N s 306 -8.293509 11 C py
102 -8.035671 4 C px 161 -7.329525 6 C py
104 -6.881720 4 C pz 219 6.411091 8 C py
372 5.926319 14 N s 374 5.261723 14 N py
335 5.209466 12 C py 401 -5.206935 15 O s
Vector 95 Occ=0.000000D+00 E= 2.944599D-01
MO Center= -3.1D-01, -1.9D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.531555 11 C pz 103 -11.000360 4 C py
161 -9.636626 6 C py 220 -9.632865 8 C pz
219 9.501351 8 C py 217 -9.335094 8 C s
372 8.887982 14 N s 104 7.111645 4 C pz
45 6.593216 2 N py 131 -6.604413 5 C px
Vector 96 Occ=0.000000D+00 E= 3.016051D-01
MO Center= 7.8D-02, -5.9D-02, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.761761 2 N s 220 -11.038696 8 C pz
102 -9.128944 4 C px 219 -8.627574 8 C py
275 -7.219188 10 C s 306 7.097775 11 C py
14 -6.715184 1 O s 104 -6.614291 4 C pz
372 -6.118332 14 N s 217 -5.864914 8 C s
Vector 97 Occ=0.000000D+00 E= 3.069660D-01
MO Center= -1.1D-01, -1.7D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.919854 5 C px 162 12.791459 6 C pz
219 -11.329203 8 C py 217 11.190768 8 C s
372 10.810546 14 N s 130 -9.550962 5 C s
307 8.681562 11 C pz 336 -8.052804 12 C pz
101 -7.873913 4 C s 132 7.809828 5 C py
Vector 98 Occ=0.000000D+00 E= 3.136590D-01
MO Center= 3.4D-01, -5.4D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.776574 14 N s 307 9.668246 11 C pz
219 8.574799 8 C py 306 -6.133369 11 C py
161 -6.043006 6 C py 275 5.890810 10 C s
159 -4.162307 6 C s 401 -3.975640 15 O s
217 -3.615032 8 C s 305 3.621464 11 C px
Vector 99 Occ=0.000000D+00 E= 3.235789D-01
MO Center= 3.8D-01, 1.7D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.416536 2 N s 162 6.524896 6 C pz
104 -5.891746 4 C pz 130 -5.067800 5 C s
132 4.643457 5 C py 160 4.458889 6 C px
220 4.238103 8 C pz 217 4.197848 8 C s
218 -3.928540 8 C px 97 -3.884610 4 C s
Vector 100 Occ=0.000000D+00 E= 3.312279D-01
MO Center= -6.7D-01, -7.6D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.582775 10 C s 307 -9.875477 11 C pz
219 9.691612 8 C py 372 -7.845723 14 N s
220 7.746962 8 C pz 336 7.141136 12 C pz
162 -5.647078 6 C pz 217 -5.377372 8 C s
430 5.004429 16 O s 160 -4.844230 6 C px
Vector 101 Occ=0.000000D+00 E= 3.361205D-01
MO Center= 6.3D-01, 1.7D-01, 9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.066948 2 N s 217 -14.675537 8 C s
219 11.880630 8 C py 103 -11.758148 4 C py
372 -9.200849 14 N s 162 -9.103030 6 C pz
160 -8.988786 6 C px 102 -8.635133 4 C px
131 -8.365598 5 C px 220 -7.312699 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.388251D-01
MO Center= 4.3D-01, -1.6D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.088912 8 C s 219 -15.857309 8 C py
162 13.537888 6 C pz 131 13.441729 5 C px
130 -10.656879 5 C s 104 -10.261922 4 C pz
160 10.281341 6 C px 103 10.028914 4 C py
101 -9.299132 4 C s 220 9.156636 8 C pz
Vector 103 Occ=0.000000D+00 E= 3.451509D-01
MO Center= -7.4D-01, -6.8D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.376264 14 N s 307 5.876262 11 C pz
401 -5.502334 15 O s 43 5.330704 2 N s
132 -4.056944 5 C py 304 -3.656545 11 C s
159 -3.480598 6 C s 217 -3.138827 8 C s
374 3.098964 14 N py 97 -2.993882 4 C s
Vector 104 Occ=0.000000D+00 E= 3.525568D-01
MO Center= -4.2D-01, -3.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -9.228833 11 C pz 275 8.967689 10 C s
220 7.822667 8 C pz 104 -7.613674 4 C pz
336 6.488891 12 C pz 43 4.639296 2 N s
306 4.615087 11 C py 133 4.538519 5 C pz
305 -3.830009 11 C px 162 -3.665758 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.624416D-01
MO Center= -3.3D-01, -6.8D-02, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.727987 8 C pz 275 12.406561 10 C s
131 9.743475 5 C px 130 -9.082788 5 C s
101 -8.984011 4 C s 307 -8.968128 11 C pz
132 8.626382 5 C py 162 8.174067 6 C pz
160 8.006220 6 C px 104 -7.503909 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.682548D-01
MO Center= -2.7D-01, -4.4D-02, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.617058 5 C px 217 7.210282 8 C s
104 -6.464730 4 C pz 130 -6.118527 5 C s
220 6.079631 8 C pz 101 -5.635001 4 C s
305 -5.434719 11 C px 132 5.369026 5 C py
162 5.120315 6 C pz 133 5.041266 5 C pz
Vector 107 Occ=0.000000D+00 E= 3.709458D-01
MO Center= 1.3D-01, -5.4D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.573061 14 N s 217 -11.873289 8 C s
220 -11.712450 8 C pz 131 -10.933820 5 C px
132 -9.139802 5 C py 307 8.751981 11 C pz
162 -8.643658 6 C pz 159 -7.484905 6 C s
101 7.368732 4 C s 336 6.474586 12 C pz
Vector 108 Occ=0.000000D+00 E= 3.766136D-01
MO Center= 3.2D-01, 7.1D-02, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.420447 11 C pz 336 -7.443815 12 C pz
374 -4.636996 14 N py 219 -4.184600 8 C py
104 4.149735 4 C pz 334 -4.118388 12 C px
132 -4.065695 5 C py 103 3.967565 4 C py
133 3.742047 5 C pz 372 3.671489 14 N s
Vector 109 Occ=0.000000D+00 E= 3.819816D-01
MO Center= 4.1D-01, -5.2D-01, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.170005 5 C px 220 14.429113 8 C pz
217 14.057407 8 C s 162 11.771102 6 C pz
132 10.501172 5 C py 160 9.419779 6 C px
130 -9.123253 5 C s 306 -9.124187 11 C py
133 8.977605 5 C pz 101 -8.633481 4 C s
Vector 110 Occ=0.000000D+00 E= 3.864373D-01
MO Center= -2.5D-01, -7.8D-02, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.214656 10 C s 336 7.206045 12 C pz
131 -6.569440 5 C px 218 6.157613 8 C px
130 6.125797 5 C s 217 -5.452498 8 C s
160 -5.404596 6 C px 162 -5.407052 6 C pz
334 5.231715 12 C px 220 -5.192515 8 C pz
Vector 111 Occ=0.000000D+00 E= 3.931651D-01
MO Center= -1.1D-01, -6.4D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.826198 10 C s 219 11.292287 8 C py
217 -11.078750 8 C s 132 -7.751305 5 C py
131 -6.930930 5 C px 162 -6.831517 6 C pz
130 6.644620 5 C s 101 5.836260 4 C s
220 -5.535586 8 C pz 159 -5.497164 6 C s
Vector 112 Occ=0.000000D+00 E= 3.958212D-01
MO Center= 2.4D-01, 3.1D-01, 5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.472138 8 C py 161 -9.432533 6 C py
130 6.843224 5 C s 103 -6.250730 4 C py
43 -5.600644 2 N s 101 5.488075 4 C s
155 5.437709 6 C s 217 -5.286914 8 C s
104 5.054999 4 C pz 275 4.776923 10 C s
Vector 113 Occ=0.000000D+00 E= 3.968432D-01
MO Center= 2.6D-01, 3.8D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.595438 10 C s 220 13.077646 8 C pz
130 -8.116440 5 C s 104 -7.403018 4 C pz
307 -6.630699 11 C pz 101 -6.371579 4 C s
162 6.222919 6 C pz 131 5.806171 5 C px
132 5.570259 5 C py 46 5.125421 2 N pz
Vector 114 Occ=0.000000D+00 E= 4.018358D-01
MO Center= -1.9D-01, -7.0D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.406594 10 C s 220 13.020791 8 C pz
335 -9.807977 12 C py 130 -9.577908 5 C s
162 9.307616 6 C pz 218 -8.895225 8 C px
160 8.088178 6 C px 334 -7.866062 12 C px
161 -7.584055 6 C py 132 7.419993 5 C py
Vector 115 Occ=0.000000D+00 E= 4.153010D-01
MO Center= -8.4D-01, -7.2D-01, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 14.971456 11 C pz 220 -13.565578 8 C pz
217 -11.999083 8 C s 103 -9.952320 4 C py
104 9.138788 4 C pz 162 -9.137669 6 C pz
372 8.800893 14 N s 160 -8.692606 6 C px
130 8.477089 5 C s 101 7.796914 4 C s
Vector 116 Occ=0.000000D+00 E= 4.182309D-01
MO Center= 2.1D-01, 1.8D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -6.309340 12 C pz 307 6.013582 11 C pz
104 5.911614 4 C pz 335 5.824954 12 C py
161 -5.163511 6 C py 133 -5.057877 5 C pz
305 4.633237 11 C px 275 4.411670 10 C s
352 -3.963618 13 H s 155 3.935022 6 C s
Vector 117 Occ=0.000000D+00 E= 4.204070D-01
MO Center= -5.0D-01, -3.8D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.938540 6 C py 307 -9.949632 11 C pz
459 8.397308 18 H s 275 6.097995 10 C s
220 5.801153 8 C pz 305 5.667635 11 C px
306 5.418349 11 C py 217 -4.786012 8 C s
372 -4.540463 14 N s 46 -4.395293 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.242963D-01
MO Center= -4.3D-01, -3.2D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.019971 4 C py 220 8.238340 8 C pz
307 -7.492538 11 C pz 45 -7.038024 2 N py
372 -6.757918 14 N s 161 6.583093 6 C py
217 6.364540 8 C s 335 -5.176444 12 C py
72 4.915842 3 O s 133 4.803387 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337697D-01
MO Center= -1.8D-01, -3.9D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.103709 14 N py 133 7.742000 5 C pz
430 6.479687 16 O s 104 -6.260299 4 C pz
449 -6.221826 17 H s 131 5.880692 5 C px
219 -5.850806 8 C py 161 5.609138 6 C py
401 -5.442173 15 O s 217 5.208335 8 C s
Vector 120 Occ=0.000000D+00 E= 4.392581D-01
MO Center= 2.4D-01, -2.2D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.646528 5 C py 220 9.060329 8 C pz
217 7.325376 8 C s 162 5.856624 6 C pz
160 5.717940 6 C px 102 5.176107 4 C px
130 -5.030092 5 C s 334 -4.725269 12 C px
336 -4.519984 12 C pz 449 4.513893 17 H s
Vector 121 Occ=0.000000D+00 E= 4.404399D-01
MO Center= -6.1D-02, 3.4D-01, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.799897 5 C py 162 6.966218 6 C pz
220 6.827631 8 C pz 372 6.753582 14 N s
373 5.395179 14 N px 160 5.323655 6 C px
217 5.271426 8 C s 131 4.744873 5 C px
101 -4.543639 4 C s 307 -4.135347 11 C pz
Vector 122 Occ=0.000000D+00 E= 4.451519D-01
MO Center= -4.5D-01, 2.9D-01, -2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.996429 8 C py 335 8.867750 12 C py
104 8.283836 4 C pz 306 -7.749968 11 C py
131 -6.943836 5 C px 162 -6.137930 6 C pz
132 -6.065911 5 C py 46 -5.297928 2 N pz
374 5.251040 14 N py 352 -4.452391 13 H s
Vector 123 Occ=0.000000D+00 E= 4.513523D-01
MO Center= 1.1D-02, 1.7D-02, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.389006 12 C pz 104 -6.707731 4 C pz
307 -6.482440 11 C pz 306 5.649141 11 C py
218 5.578551 8 C px 305 -5.509248 11 C px
133 5.354463 5 C pz 219 -5.042815 8 C py
374 -4.626950 14 N py 72 4.321032 3 O s
Vector 124 Occ=0.000000D+00 E= 4.525024D-01
MO Center= -9.0D-01, -2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.826701 8 C pz 275 8.370347 10 C s
372 7.895381 14 N s 160 6.747449 6 C px
430 -6.720042 16 O s 218 -6.063962 8 C px
374 -5.644386 14 N py 375 -5.105601 14 N pz
133 4.938466 5 C pz 104 -4.585419 4 C pz
Vector 125 Occ=0.000000D+00 E= 4.584590D-01
MO Center= -1.4D+00, -3.3D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.443081 8 C pz 307 -8.052572 11 C pz
275 5.306097 10 C s 218 -4.909583 8 C px
300 -4.509285 11 C s 305 4.423536 11 C px
335 4.410991 12 C py 219 4.345414 8 C py
43 4.256986 2 N s 374 -3.848395 14 N py
Vector 126 Occ=0.000000D+00 E= 4.661353D-01
MO Center= 1.3D-01, -2.4D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.418727 8 C s 220 15.404409 8 C pz
103 14.861340 4 C py 131 13.136612 5 C px
219 -12.858496 8 C py 130 -11.181611 5 C s
162 10.327248 6 C pz 101 -9.796592 4 C s
159 9.818078 6 C s 45 -8.140612 2 N py
Vector 127 Occ=0.000000D+00 E= 4.669582D-01
MO Center= -8.2D-01, -2.6D-01, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.618515 6 C pz 43 -7.400606 2 N s
131 7.313146 5 C px 372 6.060396 14 N s
217 5.919596 8 C s 430 -5.297395 16 O s
132 4.475636 5 C py 219 -4.147977 8 C py
159 3.984640 6 C s 14 3.911898 1 O s
Vector 128 Occ=0.000000D+00 E= 4.741122D-01
MO Center= -1.7D-01, -4.3D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.251687 2 N s 336 -8.718356 12 C pz
131 8.115718 5 C px 307 7.783733 11 C pz
162 7.359547 6 C pz 72 -5.920620 3 O s
217 5.847933 8 C s 375 -5.621523 14 N pz
219 -5.591427 8 C py 449 -4.869306 17 H s
Vector 129 Occ=0.000000D+00 E= 4.774666D-01
MO Center= -1.9D-01, 3.0D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.462877 14 N s 162 6.978651 6 C pz
401 -5.763896 15 O s 375 5.121090 14 N pz
219 -4.950998 8 C py 104 -4.568661 4 C pz
131 4.162001 5 C px 188 -4.063338 7 O s
217 3.702642 8 C s 300 -3.676791 11 C s
Vector 130 Occ=0.000000D+00 E= 4.797145D-01
MO Center= 7.2D-02, -4.5D-02, 7.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.430590 8 C pz 131 14.363333 5 C px
217 12.591593 8 C s 104 -11.214210 4 C pz
307 -9.784007 11 C pz 101 -9.333673 4 C s
132 9.027836 5 C py 130 -8.797014 5 C s
159 7.882222 6 C s 306 -7.469335 11 C py
Vector 131 Occ=0.000000D+00 E= 4.842729D-01
MO Center= 9.4D-02, -9.6D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.043540 14 N s 43 7.823817 2 N s
430 -6.592458 16 O s 161 5.187408 6 C py
14 -4.943898 1 O s 155 -4.761633 6 C s
335 4.728835 12 C py 401 -4.390227 15 O s
46 4.272156 2 N pz 352 -4.040065 13 H s
Vector 132 Occ=0.000000D+00 E= 4.934024D-01
MO Center= -5.5D-02, -4.8D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.898972 6 C px 131 13.443166 5 C px
217 11.188842 8 C s 133 11.070695 5 C pz
132 10.043786 5 C py 220 9.109640 8 C pz
101 -8.619667 4 C s 130 -8.417231 5 C s
459 8.191206 18 H s 334 -7.373646 12 C px
Vector 133 Occ=0.000000D+00 E= 4.979511D-01
MO Center= -5.8D-01, 1.4D-02, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 17.253103 14 N s 217 -14.207732 8 C s
162 -13.303376 6 C pz 160 -12.547397 6 C px
132 -11.622313 5 C py 220 -11.013599 8 C pz
218 10.050794 8 C px 131 -9.556154 5 C px
430 -8.530704 16 O s 130 8.486350 5 C s
Vector 134 Occ=0.000000D+00 E= 5.045823D-01
MO Center= -1.4D-01, 9.4D-02, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -9.101537 5 C px 372 8.828125 14 N s
43 8.654512 2 N s 217 -8.294722 8 C s
103 -8.131496 4 C py 72 -6.964948 3 O s
160 -6.717447 6 C px 104 6.531384 4 C pz
130 6.516671 5 C s 101 5.895196 4 C s
center of mass
--------------
x = -0.10241308 y = -0.07342911 z = 0.03420722
moments of inertia (a.u.)
------------------
4223.565663209270 -837.834035605383 -1138.286312226310
-837.834035605383 4218.252668718356 -235.439064796299
-1138.286312226310 -235.439064796299 2949.342623686799
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.065146 7.290976 7.290976 -14.516807
1 0 1 0 -0.936175 8.621858 8.621858 -18.179892
1 0 0 1 -0.647611 -1.538199 -1.538199 2.428787
2 2 0 0 -83.594814 -418.931769 -418.931769 754.268724
2 1 1 0 -8.142357 -222.998008 -222.998008 437.853659
2 1 0 1 -9.224453 -290.730852 -290.730852 572.237250
2 0 2 0 -73.830844 -442.108875 -442.108875 810.386906
2 0 1 1 3.280095 -68.045065 -68.045065 139.370225
2 0 0 2 -90.691437 -754.690777 -754.690777 1418.690117
Line search:
step= 1.00 grad=-6.0D-05 hess= 1.5D-05 energy= -831.899413 mode=downhill
new step= 1.95 predicted energy= -831.899427
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.27743832 0.40201539 3.06592819
2 N 7.0000 1.88701538 0.98844570 2.05396590
3 O 8.0000 2.34590320 2.07567541 1.69730457
4 C 6.0000 0.83512839 0.36625335 1.24052438
5 C 6.0000 0.31933672 -0.85041630 1.64551866
6 C 6.0000 -0.88880579 -1.38670128 0.98426444
7 O 8.0000 -2.16209399 -1.03045367 1.70809077
8 C 6.0000 -0.91436390 -0.96041204 -0.43745173
9 O 8.0000 -1.64692826 -1.73590773 -1.31506896
10 C 6.0000 -0.90140169 -2.75501100 -1.97514297
11 C 6.0000 -0.35984682 0.25923633 -0.79242960
12 C 6.0000 0.46037628 1.01354448 0.06053637
13 H 1.0000 0.80521794 1.99554310 -0.20143173
14 N 7.0000 -0.58986466 0.82260707 -2.12493325
15 O 8.0000 -0.82027765 2.02946538 -2.20134551
16 O 8.0000 -0.53133711 0.08117225 -3.10562508
17 H 1.0000 0.74684956 -1.36280280 2.49150643
18 H 1.0000 -0.93582256 -2.47344254 1.05659733
19 H 1.0000 -2.17160723 -0.06996068 1.76753607
20 H 1.0000 -1.61323792 -3.32143811 -2.57459579
21 H 1.0000 -0.42788931 -3.42504824 -1.25080763
22 H 1.0000 -0.14069774 -2.32038541 -2.62442029
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.3163378801
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-14.4619917017 -18.1517022544 2.4883947456
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.45261E-07
Largest S eigenvalue : 6.37636E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.45D-07 1.48D-06 2.15D-06 5.74D-06 6.38D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2454.8
Time prior to 1st pass: 2454.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8990099555 -1.86D+03 1.44D-04 2.84D-03 2464.6
d= 0,ls=0.0,diis 2 -831.8994196583 -4.10D-04 2.54D-05 4.66D-05 2474.3
d= 0,ls=0.0,diis 3 -831.8994216584 -2.00D-06 1.57D-05 4.75D-05 2484.1
d= 0,ls=0.0,diis 4 -831.8994234131 -1.75D-06 7.62D-06 3.37D-05 2493.8
d= 0,ls=0.0,diis 5 -831.8994265902 -3.18D-06 2.87D-06 3.53D-06 2503.6
d= 0,ls=0.0,diis 6 -831.8994269374 -3.47D-07 1.12D-06 1.99D-07 2513.3
Total DFT energy = -831.899426937377
One electron energy = -3195.274614896717
Coulomb energy = 1441.165843874505
Exchange-Corr. energy = -106.106993795249
Nuclear repulsion energy = 1028.316337880084
Numeric. integr. density = 112.000067609711
Total iterative time = 58.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004177D+01
MO Center= 3.2D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452646 5 C s
Vector 16 Occ=2.000000D+00 E=-1.109886D+00
MO Center= -6.3D-01, 9.4D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389681 14 N s 393 0.267728 15 O s
422 0.268596 16 O s 368 0.164843 14 N s
426 0.157127 16 O s 397 0.153228 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102151D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390561 2 N s 6 0.267586 1 O s
64 0.267750 3 O s 10 0.157080 1 O s
68 0.156409 3 O s 39 0.150213 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397892D-01
MO Center= -1.1D+00, -6.8D-01, -1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.391668 9 O s 242 0.248340 9 O s
393 -0.231102 15 O s 422 0.211819 16 O s
397 -0.158685 15 O s
Vector 19 Occ=2.000000D+00 E=-9.323850D-01
MO Center= -9.3D-01, -8.3D-02, -2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.310323 9 O s 422 -0.292554 16 O s
393 0.275162 15 O s 426 -0.210453 16 O s
242 0.201373 9 O s 397 0.192311 15 O s
Vector 20 Occ=2.000000D+00 E=-9.267982D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357596 1 O s 64 -0.357299 3 O s
10 0.264896 1 O s 68 -0.264641 3 O s
37 -0.160899 2 N py
Vector 21 Occ=2.000000D+00 E=-8.701076D-01
MO Center= -1.9D+00, -9.3D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503588 7 O s 184 0.348061 7 O s
176 -0.170888 7 O s 151 0.166837 6 C s
Vector 22 Occ=2.000000D+00 E=-7.486865D-01
MO Center= 1.1D-01, 2.0D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.253358 11 C s 93 0.240307 4 C s
325 0.212594 12 C s
Vector 23 Occ=2.000000D+00 E=-6.936489D-01
MO Center= 3.4D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249862 4 C s 296 -0.241333 11 C s
372 0.155913 14 N s
Vector 24 Occ=2.000000D+00 E=-6.429102D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267912 6 C s 209 0.204189 8 C s
122 0.162592 5 C s
Vector 25 Occ=2.000000D+00 E=-5.997539D-01
MO Center= -4.3D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352856 10 C s
Vector 26 Occ=2.000000D+00 E=-5.757438D-01
MO Center= 9.4D-02, 3.6D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286067 12 C s 364 -0.222009 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361761D-01
MO Center= 4.1D-02, -7.1D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212392 5 C s 209 0.206791 8 C s
267 0.197573 10 C s 35 0.194805 2 N s
238 -0.163904 9 O s
Vector 28 Occ=2.000000D+00 E=-5.013353D-01
MO Center= -4.6D-01, -4.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248262 6 C s 325 0.171546 12 C s
Vector 29 Occ=2.000000D+00 E=-4.596501D-01
MO Center= 6.5D-03, 4.7D-01, -9.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218674 16 O s 422 0.202636 16 O s
364 -0.197951 14 N s 397 0.173259 15 O s
393 0.165331 15 O s
Vector 30 Occ=2.000000D+00 E=-4.452115D-01
MO Center= 9.8D-01, 7.4D-01, 7.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.195938 1 O s 68 0.183805 3 O s
6 0.179541 1 O s 64 0.167410 3 O s
35 -0.165795 2 N s
Vector 31 Occ=2.000000D+00 E=-4.183830D-01
MO Center= -5.3D-01, 3.5D-01, -1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.268328 14 N px 361 0.176840 14 N px
369 0.168990 14 N px 220 0.160819 8 C pz
394 0.150194 15 O px
Vector 32 Occ=2.000000D+00 E=-4.088739D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229560 2 N px 38 -0.186288 2 N pz
32 0.150650 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041396D-01
MO Center= -5.5D-01, -2.0D-01, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.158595 16 O s 397 0.154285 15 O s
Vector 34 Occ=2.000000D+00 E=-4.022417D-01
MO Center= -5.9D-02, 5.4D-01, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.185160 15 O s 366 0.174646 14 N py
395 -0.160957 15 O py 393 -0.154919 15 O s
426 0.151847 16 O s
Vector 35 Occ=2.000000D+00 E=-3.932510D-01
MO Center= 1.5D+00, 9.6D-01, 1.4D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.232375 1 O s 68 -0.206403 3 O s
6 0.186136 1 O s 9 0.171904 1 O pz
37 0.164482 2 N py 64 -0.164717 3 O s
38 -0.159561 2 N pz 66 -0.159116 3 O py
Vector 36 Occ=2.000000D+00 E=-3.819554D-01
MO Center= 1.9D-03, -2.8D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.185074 4 C s
Vector 37 Occ=2.000000D+00 E=-3.673619D-01
MO Center= -1.1D+00, -7.0D-01, 4.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.209491 7 O py
Vector 38 Occ=2.000000D+00 E=-3.544961D-01
MO Center= -6.1D-01, -1.3D+00, -5.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.164549 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494767D-01
MO Center= -9.2D-01, -1.6D+00, -1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189813 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.193822D-01
MO Center= -3.6D-01, -1.1D+00, -6.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141774 10 C py 497 0.135455 22 H s
Vector 41 Occ=2.000000D+00 E=-3.066893D-01
MO Center= -8.4D-01, -1.2D+00, 3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.179544 6 C py 181 0.159125 7 O px
Vector 42 Occ=2.000000D+00 E=-3.014509D-01
MO Center= -2.0D-01, -3.4D-01, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.141443 12 C py 123 0.136754 5 C px
209 0.133054 8 C s
Vector 43 Occ=2.000000D+00 E=-2.631412D-01
MO Center= -3.2D-02, -5.7D-01, 9.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.169182 17 H s 125 0.160690 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.444156D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.238706 9 O px 243 0.208534 9 O px
235 0.164662 9 O px 268 -0.158409 10 C px
477 0.158090 20 H s
Vector 45 Occ=2.000000D+00 E=-2.346591D-01
MO Center= -9.9D-01, -8.7D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.187067 7 O py 184 -0.179515 7 O s
457 0.151413 18 H s
Vector 46 Occ=2.000000D+00 E=-2.184529D-01
MO Center= -3.6D-01, 9.8D-02, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.142555 12 C px
Vector 47 Occ=2.000000D+00 E=-2.030253D-01
MO Center= -5.9D-01, 7.4D-01, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.250448 15 O px 398 0.225653 15 O px
423 -0.202034 16 O px 427 -0.183861 16 O px
390 0.172716 15 O px
Vector 48 Occ=2.000000D+00 E=-1.984885D-01
MO Center= -3.4D-01, 6.9D-01, -1.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 0.226591 14 N s 423 -0.225842 16 O px
427 -0.206866 16 O px 307 0.189915 11 C pz
394 0.171166 15 O px 398 0.159235 15 O px
419 -0.155631 16 O px 396 -0.152133 15 O pz
Vector 49 Occ=2.000000D+00 E=-1.949368D-01
MO Center= 2.3D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.239431 3 O px 69 0.218648 3 O px
7 -0.202236 1 O px 11 -0.184782 1 O px
9 0.177754 1 O pz 61 0.164746 3 O px
13 0.159950 1 O pz 8 0.154324 1 O py
67 -0.153405 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.922867D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.193492 3 O pz 7 0.186478 1 O px
71 0.185537 3 O pz 11 0.168728 1 O px
43 0.164459 2 N s 65 0.154537 3 O px
Vector 51 Occ=2.000000D+00 E=-1.821934D-01
MO Center= -5.1D-01, 5.9D-01, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.257181 15 O pz 424 0.251487 16 O py
400 0.242570 15 O pz 428 0.224708 16 O py
392 0.177795 15 O pz 420 0.175943 16 O py
Vector 52 Occ=2.000000D+00 E=-1.735151D-01
MO Center= -1.3D+00, -9.7D-01, -2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.206915 8 C py 162 0.202011 6 C pz
183 0.196332 7 O pz 187 0.184699 7 O pz
241 0.167249 9 O pz 181 0.159614 7 O px
245 0.158685 9 O pz 132 0.157291 5 C py
240 -0.155632 9 O py 244 -0.154124 9 O py
Vector 53 Occ=2.000000D+00 E=-1.717857D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.258991 3 O pz 8 0.257114 1 O py
71 -0.237518 3 O pz 12 0.233446 1 O py
131 -0.182318 5 C px 4 0.179701 1 O py
7 0.179898 1 O px 63 -0.180220 3 O pz
11 0.173425 1 O px 65 -0.156317 3 O px
Vector 54 Occ=2.000000D+00 E=-1.450430D-01
MO Center= -1.3D+00, -1.1D+00, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241694 7 O pz 187 0.236920 7 O pz
241 -0.201632 9 O pz 245 -0.200832 9 O pz
179 0.168480 7 O pz 244 0.150653 9 O py
Vector 55 Occ=2.000000D+00 E=-1.308256D-01
MO Center= -1.5D-01, -5.3D-02, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.176207 11 C px
Vector 56 Occ=2.000000D+00 E=-4.863038D-02
MO Center= -2.1D-01, -3.7D-01, 5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.183716 12 C px 210 0.180313 8 C px
214 0.180336 8 C px 326 -0.177756 12 C px
219 -0.159000 8 C py
Vector 57 Occ=0.000000D+00 E= 3.354614D-02
MO Center= 1.6D+00, 8.6D-01, 1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.263535 8 C pz 40 0.257489 2 N px
161 -0.234317 6 C py 36 0.221645 2 N px
42 -0.200352 2 N pz 307 0.194946 11 C pz
41 -0.172559 2 N py 69 -0.172516 3 O px
38 -0.171254 2 N pz 11 -0.166928 1 O px
Vector 58 Occ=0.000000D+00 E= 3.606004D-02
MO Center= -5.4D-01, 6.4D-01, -1.9D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.383442 14 N px 365 0.326438 14 N px
427 -0.254346 16 O px 398 -0.251310 15 O px
423 -0.223398 16 O px 275 0.221264 10 C s
373 0.220977 14 N px 394 -0.220956 15 O px
271 0.217637 10 C s 361 0.217670 14 N px
Vector 59 Occ=0.000000D+00 E= 8.284267D-02
MO Center= -7.2D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.259617 10 C s 479 -2.070343 20 H s
220 1.691670 8 C pz 489 -1.693434 21 H s
219 1.326452 8 C py 499 -1.262327 22 H s
161 -1.136239 6 C py 459 -1.054374 18 H s
271 0.906147 10 C s 246 -0.835553 9 O s
Vector 60 Occ=0.000000D+00 E= 1.035977D-01
MO Center= -3.4D-01, -2.1D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.673893 17 H s 133 -2.658778 5 C pz
479 -2.376626 20 H s 459 2.249187 18 H s
131 -1.989005 5 C px 275 1.841000 10 C s
102 1.782540 4 C px 161 1.781766 6 C py
43 -1.441642 2 N s 217 -1.420691 8 C s
Vector 61 Occ=0.000000D+00 E= 1.102035D-01
MO Center= -1.4D+00, -4.7D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.935913 13 H s 161 2.793461 6 C py
479 -2.344253 20 H s 335 2.296526 12 C py
459 2.297661 18 H s 489 2.179670 21 H s
469 -1.808678 19 H s 133 -1.372873 5 C pz
449 1.252464 17 H s 131 -1.098996 5 C px
Vector 62 Occ=0.000000D+00 E= 1.169252D-01
MO Center= -2.7D-01, -2.0D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.348517 10 C s 459 3.606692 18 H s
219 3.434817 8 C py 352 -3.378788 13 H s
499 -3.392458 22 H s 335 3.340758 12 C py
479 3.288890 20 H s 217 -3.006060 8 C s
162 -2.347917 6 C pz 489 -2.325808 21 H s
Vector 63 Occ=0.000000D+00 E= 1.277236D-01
MO Center= -5.0D-01, 2.6D-01, 1.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.452965 13 H s 335 -3.333651 12 C py
275 3.094582 10 C s 220 2.883242 8 C pz
479 2.636356 20 H s 307 -2.567445 11 C pz
489 -2.185853 21 H s 469 -1.986534 19 H s
333 -1.957034 12 C s 449 1.830490 17 H s
Vector 64 Occ=0.000000D+00 E= 1.300491D-01
MO Center= 6.1D-01, -1.7D+00, 1.4D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.660692 17 H s 133 -5.488202 5 C pz
131 -4.693004 5 C px 459 -4.669072 18 H s
161 -4.072350 6 C py 352 -4.066919 13 H s
335 3.512043 12 C py 219 2.994956 8 C py
217 -2.266263 8 C s 104 2.178657 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.375568D-01
MO Center= 1.5D-01, -7.1D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.677132 18 H s 499 2.611771 22 H s
489 -2.385172 21 H s 352 -2.016634 13 H s
161 1.537670 6 C py 335 1.528774 12 C py
278 1.103441 10 C pz 220 0.919795 8 C pz
131 0.854611 5 C px 449 -0.805811 17 H s
Vector 66 Occ=0.000000D+00 E= 1.409759D-01
MO Center= -2.5D-01, -1.2D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.606431 18 H s 161 3.538363 6 C py
499 2.643173 22 H s 104 -2.544906 4 C pz
307 -2.496430 11 C pz 489 -2.163784 21 H s
275 1.786203 10 C s 372 -1.751591 14 N s
479 -1.404119 20 H s 160 1.371253 6 C px
Vector 67 Occ=0.000000D+00 E= 1.480506D-01
MO Center= -2.4D-02, -2.0D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.117886 18 H s 219 4.817844 8 C py
43 -4.242775 2 N s 104 3.501075 4 C pz
130 3.270602 5 C s 217 -3.283014 8 C s
275 3.275927 10 C s 489 3.220929 21 H s
131 -3.136010 5 C px 101 2.954757 4 C s
Vector 68 Occ=0.000000D+00 E= 1.631909D-01
MO Center= 2.8D-01, 2.8D-02, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.472059 2 N s 459 -4.930647 18 H s
102 -4.305997 4 C px 104 -4.241200 4 C pz
161 -3.802328 6 C py 449 3.588083 17 H s
307 -3.520110 11 C pz 489 3.174786 21 H s
499 -2.303645 22 H s 372 -2.164570 14 N s
Vector 69 Occ=0.000000D+00 E= 1.799971D-01
MO Center= -1.1D-01, -1.7D+00, 4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.897006 18 H s 449 -3.163360 17 H s
160 2.942275 6 C px 131 2.884313 5 C px
489 -2.724960 21 H s 161 2.616270 6 C py
479 2.611274 20 H s 276 2.286660 10 C px
499 -2.178467 22 H s 133 2.074944 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.811508D-01
MO Center= -1.1D-01, -8.8D-01, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.370188 14 N s 307 4.064560 11 C pz
161 -3.672346 6 C py 479 -2.792973 20 H s
489 2.676913 21 H s 278 -2.127535 10 C pz
430 -2.036553 16 O s 306 -2.003195 11 C py
188 1.942899 7 O s 276 -1.916290 10 C px
Vector 71 Occ=0.000000D+00 E= 1.870469D-01
MO Center= -5.1D-03, 1.7D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.133969 11 C pz 372 5.383698 14 N s
217 -4.726441 8 C s 459 -4.601665 18 H s
161 -4.428400 6 C py 103 -3.877451 4 C py
352 3.747419 13 H s 304 -3.267325 11 C s
219 2.997965 8 C py 159 -2.974372 6 C s
Vector 72 Occ=0.000000D+00 E= 1.904250D-01
MO Center= -2.9D-01, -1.2D+00, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.380076 10 C s 161 -5.774501 6 C py
459 -5.210929 18 H s 220 4.716835 8 C pz
219 3.862726 8 C py 102 -2.536795 4 C px
306 -2.513900 11 C py 278 2.452577 10 C pz
132 2.355857 5 C py 130 -2.304448 5 C s
Vector 73 Occ=0.000000D+00 E= 1.972187D-01
MO Center= -6.7D-01, 6.6D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.063103 2 N s 275 -4.462630 10 C s
372 4.392992 14 N s 307 4.253576 11 C pz
220 -4.215665 8 C pz 72 -2.829022 3 O s
102 -2.623603 4 C px 217 -2.607216 8 C s
103 -2.484351 4 C py 304 -2.207585 11 C s
Vector 74 Occ=0.000000D+00 E= 2.001433D-01
MO Center= -8.9D-01, -7.4D-01, -7.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.184196 8 C pz 275 8.472595 10 C s
459 -4.181401 18 H s 219 4.040291 8 C py
277 3.888788 10 C py 131 3.606161 5 C px
499 -3.411041 22 H s 161 -3.053561 6 C py
162 2.719112 6 C pz 489 2.539812 21 H s
Vector 75 Occ=0.000000D+00 E= 2.011470D-01
MO Center= -3.2D-01, -2.6D+00, -2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.647819 10 C s 161 -6.566109 6 C py
43 5.301525 2 N s 219 5.200615 8 C py
459 -4.892301 18 H s 103 -4.207282 4 C py
489 -3.995087 21 H s 217 -3.772614 8 C s
130 3.734770 5 C s 102 -3.524838 4 C px
Vector 76 Occ=0.000000D+00 E= 2.106472D-01
MO Center= -4.7D-01, -1.3D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.136735 6 C pz 217 7.094967 8 C s
131 4.586202 5 C px 459 -4.159594 18 H s
159 3.811022 6 C s 275 -3.804001 10 C s
306 -3.696564 11 C py 132 3.093371 5 C py
336 -2.890503 12 C pz 489 2.835647 21 H s
Vector 77 Occ=0.000000D+00 E= 2.149420D-01
MO Center= -5.4D-01, -1.9D+00, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.104116 10 C s 372 -6.298245 14 N s
307 -5.474294 11 C pz 479 -5.138291 20 H s
161 4.643925 6 C py 401 4.260078 15 O s
217 3.727647 8 C s 220 3.670095 8 C pz
219 -3.632082 8 C py 449 3.504971 17 H s
Vector 78 Occ=0.000000D+00 E= 2.192397D-01
MO Center= -1.8D-01, -1.0D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.405842 10 C s 401 -4.679200 15 O s
132 3.445096 5 C py 499 -3.450774 22 H s
334 -3.275749 12 C px 102 2.976165 4 C px
374 2.908029 14 N py 162 2.788046 6 C pz
305 2.492104 11 C px 372 2.426027 14 N s
Vector 79 Occ=0.000000D+00 E= 2.224826D-01
MO Center= -5.3D-01, -5.6D-01, 4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.757701 14 N s 307 -7.583927 11 C pz
43 7.104912 2 N s 104 -7.021425 4 C pz
160 5.812675 6 C px 220 5.491200 8 C pz
219 5.190898 8 C py 275 4.225585 10 C s
336 3.559860 12 C pz 401 3.192402 15 O s
Vector 80 Occ=0.000000D+00 E= 2.289596D-01
MO Center= 4.1D-01, -6.0D-01, 1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.593271 8 C py 275 10.090361 10 C s
217 -9.957185 8 C s 131 -8.230966 5 C px
335 8.135845 12 C py 162 -6.755251 6 C pz
103 -6.634733 4 C py 305 6.597533 11 C px
133 -5.855778 5 C pz 352 -5.829388 13 H s
Vector 81 Occ=0.000000D+00 E= 2.334010D-01
MO Center= 1.1D-01, -8.2D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.599909 10 C s 217 8.169235 8 C s
132 7.085804 5 C py 220 6.531742 8 C pz
131 6.088458 5 C px 219 -5.990814 8 C py
104 -5.807350 4 C pz 305 -5.273765 11 C px
130 -5.210393 5 C s 159 5.080110 6 C s
Vector 82 Occ=0.000000D+00 E= 2.388552D-01
MO Center= 3.9D-01, 6.4D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.745493 2 N s 220 5.708392 8 C pz
335 -5.594056 12 C py 102 -4.890358 4 C px
352 4.867634 13 H s 131 4.707865 5 C px
130 -3.116580 5 C s 275 3.080580 10 C s
101 -3.035344 4 C s 499 -2.821995 22 H s
Vector 83 Occ=0.000000D+00 E= 2.405418D-01
MO Center= -1.3D-01, 1.2D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.296573 2 N s 335 7.207899 12 C py
218 6.583188 8 C px 352 -6.428438 13 H s
161 4.889852 6 C py 305 -4.305990 11 C px
104 -4.240759 4 C pz 72 -3.608950 3 O s
334 3.049171 12 C px 102 -2.812223 4 C px
Vector 84 Occ=0.000000D+00 E= 2.440847D-01
MO Center= -1.7D-01, -1.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.983731 10 C s 449 -6.514086 17 H s
217 6.348995 8 C s 459 5.818065 18 H s
161 4.877873 6 C py 103 4.667084 4 C py
131 4.456572 5 C px 306 -4.415622 11 C py
133 4.374674 5 C pz 219 -4.375540 8 C py
Vector 85 Occ=0.000000D+00 E= 2.508763D-01
MO Center= -8.5D-01, -6.9D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.902331 6 C pz 160 8.177244 6 C px
130 -7.404729 5 C s 219 -5.987231 8 C py
335 -5.989004 12 C py 103 5.784068 4 C py
217 5.757015 8 C s 131 5.134275 5 C px
218 -5.011062 8 C px 101 -4.788012 4 C s
Vector 86 Occ=0.000000D+00 E= 2.531718D-01
MO Center= 1.6D-01, -1.8D+00, 1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.911131 5 C pz 449 -9.948983 17 H s
459 8.313634 18 H s 43 6.836697 2 N s
104 -6.032837 4 C pz 161 5.930905 6 C py
275 5.886561 10 C s 131 5.807933 5 C px
220 3.192608 8 C pz 336 3.086486 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.588411D-01
MO Center= 6.3D-02, -3.8D-01, 9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.318903 6 C pz 131 9.866857 5 C px
217 9.474422 8 C s 220 9.421710 8 C pz
130 -7.021001 5 C s 159 6.466328 6 C s
104 -6.380432 4 C pz 459 -6.392086 18 H s
101 -5.884712 4 C s 103 5.803206 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678491D-01
MO Center= -4.4D-01, -3.0D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.233108 14 N s 102 7.161582 4 C px
218 -7.128025 8 C px 305 6.899461 11 C px
334 -5.427558 12 C px 160 5.222389 6 C px
430 -4.941206 16 O s 307 4.590073 11 C pz
161 4.472346 6 C py 459 4.334136 18 H s
Vector 89 Occ=0.000000D+00 E= 2.685108D-01
MO Center= -2.0D-01, -2.5D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.799139 5 C px 162 9.388586 6 C pz
132 7.116931 5 C py 305 -6.986956 11 C px
217 6.791541 8 C s 130 -6.553382 5 C s
160 6.202963 6 C px 101 -5.619836 4 C s
489 -5.214354 21 H s 219 -4.990699 8 C py
Vector 90 Occ=0.000000D+00 E= 2.760380D-01
MO Center= -2.0D-01, -4.8D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.061999 6 C pz 336 -8.185013 12 C pz
307 7.118574 11 C pz 131 6.317916 5 C px
217 4.744361 8 C s 133 -4.199765 5 C pz
132 4.114858 5 C py 352 -3.757461 13 H s
459 -3.632876 18 H s 102 -3.346456 4 C px
Vector 91 Occ=0.000000D+00 E= 2.828328D-01
MO Center= 1.3D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.050658 4 C pz 43 -8.111585 2 N s
14 6.740128 1 O s 307 5.845164 11 C pz
161 -5.313618 6 C py 46 -4.930456 2 N pz
133 -4.909327 5 C pz 336 -4.556401 12 C pz
45 4.531718 2 N py 220 -4.073333 8 C pz
Vector 92 Occ=0.000000D+00 E= 2.866664D-01
MO Center= 3.8D-01, 2.7D-02, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.875799 8 C pz 372 -16.567026 14 N s
307 -16.146523 11 C pz 132 15.439105 5 C py
217 15.468008 8 C s 131 15.074244 5 C px
162 13.484112 6 C pz 160 11.773956 6 C px
101 -10.100180 4 C s 159 9.588690 6 C s
Vector 93 Occ=0.000000D+00 E= 2.883036D-01
MO Center= -4.9D-02, 1.2D-01, 9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.928016 8 C s 131 16.926098 5 C px
162 15.395791 6 C pz 132 15.203786 5 C py
130 -14.307873 5 C s 160 14.284314 6 C px
104 -13.997479 4 C pz 220 13.235248 8 C pz
101 -11.897433 4 C s 219 -11.851645 8 C py
Vector 94 Occ=0.000000D+00 E= 2.909291D-01
MO Center= 2.2D-01, 1.7D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.507541 2 N s 102 -7.938610 4 C px
306 -7.977812 11 C py 161 -7.708688 6 C py
219 7.166273 8 C py 372 6.371120 14 N s
104 -6.147688 4 C pz 335 5.314850 12 C py
374 5.136281 14 N py 401 -5.149591 15 O s
Vector 95 Occ=0.000000D+00 E= 2.946546D-01
MO Center= -3.2D-01, -1.6D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.735390 11 C pz 103 -11.007672 4 C py
220 -9.875801 8 C pz 161 -9.463411 6 C py
217 -9.477984 8 C s 219 9.327316 8 C py
372 8.920755 14 N s 104 7.415178 4 C pz
131 -6.779239 5 C px 45 6.598315 2 N py
Vector 96 Occ=0.000000D+00 E= 3.015446D-01
MO Center= 8.6D-02, -8.7D-02, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.647996 2 N s 220 -10.960175 8 C pz
102 -8.991229 4 C px 219 -8.350003 8 C py
275 -7.134772 10 C s 306 7.054940 11 C py
14 -6.778759 1 O s 104 -6.567131 4 C pz
372 -6.363618 14 N s 217 -6.046616 8 C s
Vector 97 Occ=0.000000D+00 E= 3.068465D-01
MO Center= -1.3D-01, -1.4D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.826666 5 C px 162 12.701734 6 C pz
219 -11.304303 8 C py 217 10.935069 8 C s
372 10.906441 14 N s 130 -9.475684 5 C s
307 8.864597 11 C pz 336 -8.072450 12 C pz
43 7.881061 2 N s 101 -7.748149 4 C s
Vector 98 Occ=0.000000D+00 E= 3.135343D-01
MO Center= 3.4D-01, -5.4D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.535091 11 C pz 372 9.575712 14 N s
219 9.029098 8 C py 161 -6.108562 6 C py
306 -6.095647 11 C py 275 5.903802 10 C s
159 -4.293330 6 C s 401 -4.058944 15 O s
217 -3.962358 8 C s 305 3.774477 11 C px
Vector 99 Occ=0.000000D+00 E= 3.237335D-01
MO Center= 3.8D-01, 1.6D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.467168 2 N s 162 6.640518 6 C pz
104 -6.075382 4 C pz 130 -5.169940 5 C s
132 4.711477 5 C py 160 4.533746 6 C px
220 4.538237 8 C pz 217 4.353698 8 C s
101 -3.925036 4 C s 97 -3.878787 4 C s
Vector 100 Occ=0.000000D+00 E= 3.310493D-01
MO Center= -6.5D-01, -7.6D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.595547 10 C s 307 -9.781326 11 C pz
219 9.657511 8 C py 372 -7.820477 14 N s
220 7.634686 8 C pz 336 7.125288 12 C pz
162 -5.730132 6 C pz 217 -5.349278 8 C s
430 4.955696 16 O s 160 -4.879171 6 C px
Vector 101 Occ=0.000000D+00 E= 3.361461D-01
MO Center= 5.9D-01, 6.7D-02, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.118703 2 N s 217 -15.816412 8 C s
219 13.127886 8 C py 103 -12.497498 4 C py
162 -10.097549 6 C pz 160 -9.698722 6 C px
372 -9.545787 14 N s 131 -9.285907 5 C px
102 -8.721251 4 C px 130 7.961722 5 C s
Vector 102 Occ=0.000000D+00 E= 3.389100D-01
MO Center= 4.4D-01, -5.6D-02, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.055480 8 C s 219 -14.887432 8 C py
131 12.883243 5 C px 162 12.859487 6 C pz
104 -10.316433 4 C pz 130 -10.078478 5 C s
160 9.672828 6 C px 103 9.224180 4 C py
101 -8.800406 4 C s 220 8.718807 8 C pz
Vector 103 Occ=0.000000D+00 E= 3.450263D-01
MO Center= -7.1D-01, -6.6D-02, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.303695 14 N s 307 5.802390 11 C pz
401 -5.648583 15 O s 43 5.432725 2 N s
132 -4.003638 5 C py 304 -3.643353 11 C s
159 -3.516151 6 C s 374 3.302511 14 N py
217 -3.055778 8 C s 213 -3.012819 8 C s
Vector 104 Occ=0.000000D+00 E= 3.527977D-01
MO Center= -4.1D-01, -3.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.034829 10 C s 307 -8.892622 11 C pz
220 7.769068 8 C pz 104 -7.507536 4 C pz
336 6.290665 12 C pz 43 4.786574 2 N s
133 4.485896 5 C pz 306 4.498724 11 C py
305 -3.657347 11 C px 162 -3.636020 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.623744D-01
MO Center= -3.1D-01, -6.8D-02, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 19.912596 8 C pz 275 12.316810 10 C s
131 9.984693 5 C px 130 -9.229015 5 C s
101 -9.082634 4 C s 307 -9.106930 11 C pz
132 8.831912 5 C py 162 8.354267 6 C pz
160 8.170584 6 C px 104 -7.701072 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.686313D-01
MO Center= -2.5D-01, -9.5D-02, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.116393 5 C px 217 7.896884 8 C s
220 6.533150 8 C pz 104 -6.470766 4 C pz
130 -6.221493 5 C s 101 -5.896961 4 C s
132 5.781167 5 C py 305 -5.766994 11 C px
162 5.401779 6 C pz 133 5.091992 5 C pz
Vector 107 Occ=0.000000D+00 E= 3.709296D-01
MO Center= 6.2D-02, -4.0D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.673478 14 N s 217 -10.867027 8 C s
220 -10.730143 8 C pz 131 -9.749680 5 C px
132 -8.504764 5 C py 307 8.312264 11 C pz
162 -7.923686 6 C pz 159 -7.048430 6 C s
101 6.607752 4 C s 336 6.450446 12 C pz
Vector 108 Occ=0.000000D+00 E= 3.768078D-01
MO Center= 3.0D-01, 6.8D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -7.540324 12 C pz 307 7.171513 11 C pz
374 -4.799590 14 N py 219 -4.468839 8 C py
334 -4.166375 12 C px 103 4.136639 4 C py
104 4.082085 4 C pz 132 -3.958397 5 C py
133 3.569384 5 C pz 372 3.499846 14 N s
Vector 109 Occ=0.000000D+00 E= 3.820297D-01
MO Center= 4.6D-01, -4.6D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.186533 5 C px 220 14.454032 8 C pz
217 14.164895 8 C s 162 11.725344 6 C pz
132 10.472475 5 C py 160 9.343577 6 C px
306 -9.098132 11 C py 130 -9.024512 5 C s
133 8.930694 5 C pz 101 -8.608460 4 C s
Vector 110 Occ=0.000000D+00 E= 3.861494D-01
MO Center= -2.9D-01, -1.0D-01, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.535990 10 C s 336 -7.569205 12 C pz
131 7.463524 5 C px 130 -6.685507 5 C s
218 -6.389954 8 C px 217 6.240984 8 C s
162 6.044172 6 C pz 220 5.948215 8 C pz
160 5.890218 6 C px 334 -5.470657 12 C px
Vector 111 Occ=0.000000D+00 E= 3.931852D-01
MO Center= -1.2D-01, -6.4D-01, -4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -12.151866 10 C s 219 -11.380748 8 C py
217 11.103296 8 C s 132 7.883530 5 C py
162 7.064814 6 C pz 130 -7.022242 5 C s
131 7.046651 5 C px 101 -6.090411 4 C s
220 6.037139 8 C pz 159 5.532591 6 C s
Vector 112 Occ=0.000000D+00 E= 3.956725D-01
MO Center= 2.6D-01, 3.2D-01, 5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.514366 8 C py 161 -9.499097 6 C py
130 6.880336 5 C s 103 -5.879380 4 C py
43 -5.489964 2 N s 155 5.485255 6 C s
101 5.425604 4 C s 104 5.188464 4 C pz
459 -4.950248 18 H s 217 -4.682098 8 C s
Vector 113 Occ=0.000000D+00 E= 3.967139D-01
MO Center= 2.8D-01, 3.7D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.401210 10 C s 220 12.671379 8 C pz
130 -7.412146 5 C s 104 -7.009236 4 C pz
307 -6.554448 11 C pz 101 -5.804596 4 C s
162 5.695793 6 C pz 132 5.387650 5 C py
131 5.316044 5 C px 46 5.040024 2 N pz
Vector 114 Occ=0.000000D+00 E= 4.017500D-01
MO Center= -1.9D-01, -7.0D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.441851 10 C s 220 12.842558 8 C pz
335 -9.759864 12 C py 130 -9.493765 5 C s
162 9.231143 6 C pz 218 -8.895133 8 C px
160 8.057871 6 C px 334 -7.812935 12 C px
161 -7.627958 6 C py 132 7.445194 5 C py
Vector 115 Occ=0.000000D+00 E= 4.153331D-01
MO Center= -8.2D-01, -6.6D-01, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.444041 11 C pz 220 14.201288 8 C pz
217 12.249865 8 C s 103 10.478463 4 C py
104 -9.421950 4 C pz 162 9.308938 6 C pz
372 -9.124547 14 N s 130 -8.863930 5 C s
160 8.813201 6 C px 101 -8.074119 4 C s
Vector 116 Occ=0.000000D+00 E= 4.184460D-01
MO Center= 2.2D-01, 1.5D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -6.090525 12 C pz 335 5.813324 12 C py
104 5.558032 4 C pz 133 -5.004712 5 C pz
307 4.999183 11 C pz 161 -4.689588 6 C py
275 4.589904 10 C s 305 4.500126 11 C px
352 -4.032336 13 H s 155 3.920807 6 C s
Vector 117 Occ=0.000000D+00 E= 4.205476D-01
MO Center= -4.9D-01, -3.8D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.983484 6 C py 307 -9.893393 11 C pz
459 8.477202 18 H s 220 5.900782 8 C pz
275 5.925887 10 C s 305 5.642174 11 C px
306 5.381815 11 C py 217 -4.726656 8 C s
46 -4.521482 2 N pz 372 -4.509956 14 N s
Vector 118 Occ=0.000000D+00 E= 4.241705D-01
MO Center= -4.6D-01, -3.6D-01, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.800067 4 C py 220 7.735872 8 C pz
45 -6.875147 2 N py 307 -6.873671 11 C pz
372 -6.427231 14 N s 217 6.328021 8 C s
161 6.266546 6 C py 335 -5.191909 12 C py
72 4.854036 3 O s 133 4.821055 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337661D-01
MO Center= -2.1D-01, -3.5D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.302775 14 N py 133 7.423494 5 C pz
430 6.543212 16 O s 104 -6.300382 4 C pz
131 6.002127 5 C px 219 -5.934652 8 C py
449 -5.932225 17 H s 401 -5.658394 15 O s
217 5.627600 8 C s 161 5.595303 6 C py
Vector 120 Occ=0.000000D+00 E= 4.391086D-01
MO Center= 2.1D-01, -2.4D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.040664 5 C py 220 9.187632 8 C pz
217 7.160418 8 C s 162 5.879639 6 C pz
160 5.833443 6 C px 102 5.368787 4 C px
130 -4.983895 5 C s 336 -4.838785 12 C pz
449 4.833615 17 H s 334 -4.697191 12 C px
Vector 121 Occ=0.000000D+00 E= 4.408986D-01
MO Center= -2.6D-02, 3.6D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.527897 5 C py 162 6.776611 6 C pz
372 6.616276 14 N s 220 6.518384 8 C pz
373 5.530619 14 N px 160 5.076454 6 C px
217 5.079721 8 C s 131 4.718021 5 C px
101 -4.430950 4 C s 305 -4.360578 11 C px
Vector 122 Occ=0.000000D+00 E= 4.451542D-01
MO Center= -4.3D-01, 2.6D-01, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.141613 8 C py 335 8.611915 12 C py
104 8.270255 4 C pz 306 -7.416949 11 C py
131 -7.070498 5 C px 162 -6.507996 6 C pz
132 -6.446285 5 C py 46 -5.223367 2 N pz
374 4.958077 14 N py 130 4.487383 5 C s
Vector 123 Occ=0.000000D+00 E= 4.513085D-01
MO Center= 8.2D-02, -3.3D-02, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -7.570208 12 C pz 104 7.287864 4 C pz
307 6.002141 11 C pz 133 -5.828315 5 C pz
306 -5.804433 11 C py 219 5.462638 8 C py
305 5.436194 11 C px 218 -5.028802 8 C px
374 4.943742 14 N py 46 -4.539126 2 N pz
Vector 124 Occ=0.000000D+00 E= 4.522636D-01
MO Center= -9.7D-01, -2.0D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.985586 8 C pz 275 8.703997 10 C s
372 7.823035 14 N s 160 6.958196 6 C px
430 -6.735017 16 O s 218 -6.604206 8 C px
374 -5.393393 14 N py 375 -5.400751 14 N pz
133 4.504669 5 C pz 130 -4.373468 5 C s
Vector 125 Occ=0.000000D+00 E= 4.585901D-01
MO Center= -1.4D+00, -3.4D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.783145 8 C pz 307 -8.598712 11 C pz
275 4.933483 10 C s 218 -4.743149 8 C px
300 -4.510562 11 C s 335 4.465331 12 C py
305 4.262503 11 C px 159 4.101945 6 C s
43 3.922424 2 N s 219 3.940974 8 C py
Vector 126 Occ=0.000000D+00 E= 4.662146D-01
MO Center= -6.2D-02, -2.2D-01, 7.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.984456 8 C s 220 15.171888 8 C pz
103 14.954961 4 C py 131 14.483782 5 C px
219 -13.415535 8 C py 162 12.215370 6 C pz
130 -10.934348 5 C s 159 10.417783 6 C s
101 -9.631354 4 C s 45 -7.445131 2 N py
Vector 127 Occ=0.000000D+00 E= 4.664276D-01
MO Center= -6.1D-01, -2.7D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.202201 2 N s 372 -5.390124 14 N s
162 -5.247291 6 C pz 430 4.728704 16 O s
14 -4.645589 1 O s 213 -3.903581 8 C s
45 -3.763116 2 N py 132 -3.477911 5 C py
102 3.367690 4 C px 131 -3.047768 5 C px
Vector 128 Occ=0.000000D+00 E= 4.741332D-01
MO Center= -2.1D-01, -5.0D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.229776 2 N s 131 9.006602 5 C px
336 -8.282717 12 C pz 162 8.229397 6 C pz
307 6.892527 11 C pz 217 6.572599 8 C s
72 -5.896688 3 O s 219 -5.883168 8 C py
449 -5.084962 17 H s 375 -5.026760 14 N pz
Vector 129 Occ=0.000000D+00 E= 4.777171D-01
MO Center= -2.0D-01, 3.1D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.055150 14 N s 401 -6.147665 15 O s
162 5.690799 6 C pz 375 5.700444 14 N pz
219 -4.434491 8 C py 336 4.127927 12 C pz
300 -3.857096 11 C s 188 -3.782150 7 O s
271 -3.750557 10 C s 104 -3.602929 4 C pz
Vector 130 Occ=0.000000D+00 E= 4.797843D-01
MO Center= 1.3D-01, 2.9D-02, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.089358 8 C pz 131 13.923596 5 C px
217 12.145659 8 C s 104 -11.499763 4 C pz
307 -9.962416 11 C pz 101 -8.972483 4 C s
132 8.889989 5 C py 130 -8.619834 5 C s
159 7.579081 6 C s 306 -7.470138 11 C py
Vector 131 Occ=0.000000D+00 E= 4.844495D-01
MO Center= 9.2D-02, -9.6D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.805050 14 N s 43 8.007277 2 N s
430 -6.583192 16 O s 161 5.299477 6 C py
14 -4.929567 1 O s 335 4.669205 12 C py
155 -4.610385 6 C s 401 -4.239732 15 O s
46 4.174239 2 N pz 352 -3.995082 13 H s
Vector 132 Occ=0.000000D+00 E= 4.934617D-01
MO Center= -3.6D-02, -4.6D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.332161 6 C px 131 13.811875 5 C px
217 11.810074 8 C s 133 10.979183 5 C pz
132 10.435622 5 C py 220 9.647301 8 C pz
101 -8.964151 4 C s 130 -8.745337 5 C s
459 8.249115 18 H s 162 7.661126 6 C pz
Vector 133 Occ=0.000000D+00 E= 4.980725D-01
MO Center= -6.0D-01, -1.3D-02, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.754483 14 N s 217 -13.382104 8 C s
162 -12.645819 6 C pz 160 -11.656511 6 C px
132 -10.852136 5 C py 220 -10.528283 8 C pz
218 9.773981 8 C px 131 -8.509551 5 C px
430 -8.132353 16 O s 130 7.898452 5 C s
Vector 134 Occ=0.000000D+00 E= 5.043991D-01
MO Center= -1.2D-01, 9.4D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.884397 14 N s 43 9.460891 2 N s
131 -9.429657 5 C px 217 -8.952695 8 C s
103 -8.389567 4 C py 160 -7.382020 6 C px
72 -7.177423 3 O s 130 6.810114 5 C s
104 6.488638 4 C pz 101 6.215981 4 C s
center of mass
--------------
x = -0.10186604 y = -0.07314416 z = 0.03479520
moments of inertia (a.u.)
------------------
4229.506740929023 -841.903276625701 -1136.896280394874
-841.903276625701 4217.328390607677 -237.196052316685
-1136.896280394874 -237.196052316685 2948.731154914027
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.061636 7.261814 7.261814 -14.461992
1 0 1 0 -0.937261 8.607221 8.607221 -18.151702
1 0 0 1 -0.645444 -1.566919 -1.566919 2.488395
2 2 0 0 -83.521872 -417.969980 -417.969980 752.418088
2 1 1 0 -8.201151 -224.055029 -224.055029 439.908906
2 1 0 1 -9.239233 -290.406606 -290.406606 571.573978
2 0 2 0 -73.873130 -442.918956 -442.918956 811.964781
2 0 1 1 3.300213 -68.489216 -68.489216 140.278646
2 0 0 2 -90.718876 -755.455226 -755.455226 1420.191576
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.303734 0.759699 5.793764 0.000093 0.000019 0.000158
2 N 3.565942 1.867892 3.881433 0.000285 0.000414 0.000141
3 O 4.433114 3.922458 3.207441 -0.000299 -0.000639 -0.000021
4 C 1.578164 0.692118 2.344251 -0.000048 -0.000360 -0.000455
5 C 0.603459 -1.607054 3.109579 0.000252 0.000080 0.000624
6 C -1.679599 -2.620485 1.859990 -0.000780 -0.000442 -0.000997
7 O -4.085765 -1.947275 3.227824 0.000184 0.000264 0.000199
8 C -1.727897 -1.814916 -0.826664 -0.000952 0.001084 -0.000177
9 O -3.112243 -3.280390 -2.485120 0.000453 -0.000286 0.000024
10 C -1.703402 -5.206216 -3.732479 -0.000307 0.000109 -0.000011
11 C -0.680012 0.489886 -1.497475 0.000114 -0.000394 0.000464
12 C 0.869985 1.915321 0.114397 0.000783 0.000014 -0.000859
13 H 1.521641 3.771030 -0.380651 -0.000343 0.000444 0.000323
14 N -1.114683 1.554502 -4.015542 0.000370 0.000974 -0.000073
15 O -1.550100 3.835133 -4.159940 -0.000320 -0.000331 0.000726
16 O -1.004082 0.153393 -5.868780 0.000207 -0.000773 -0.001027
17 H 1.411341 -2.575324 4.708264 0.000226 0.000046 0.000208
18 H -1.768448 -4.674129 1.996679 0.000237 0.000196 0.000691
19 H -4.103743 -0.132207 3.340159 -0.000308 -0.000519 0.000016
20 H -3.048578 -6.276608 -4.865281 0.000049 0.000064 0.000030
21 H -0.808594 -6.472403 -2.363684 0.000126 0.000115 0.000044
22 H -0.265880 -4.384893 -4.959435 -0.000021 -0.000077 -0.000028
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 17.56 |
----------------------------------------
| WALL | 0.01 | 20.21 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -831.89942694 -5.8D-05 0.00129 0.00022 0.01574 0.08812 2648.8
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 1.23304 0.00015
2 Stretch 2 3 1.23282 -0.00067
3 Stretch 2 4 1.46809 0.00012
4 Stretch 4 5 1.38215 -0.00008
5 Stretch 4 12 1.39707 0.00034
6 Stretch 5 6 1.47799 0.00057
7 Stretch 5 17 1.07750 0.00023
8 Stretch 6 7 1.50735 0.00015
9 Stretch 6 8 1.48447 0.00049
10 Stretch 6 18 1.09016 -0.00016
11 Stretch 7 19 0.96238 -0.00051
12 Stretch 8 9 1.38140 -0.00015
13 Stretch 8 11 1.38602 0.00004
14 Stretch 9 10 1.42481 -0.00025
15 Stretch 10 20 1.08945 -0.00008
16 Stretch 10 21 1.09445 0.00001
17 Stretch 10 22 1.09047 -0.00003
18 Stretch 11 12 1.40332 0.00014
19 Stretch 11 14 1.46488 0.00025
20 Stretch 12 13 1.07325 0.00022
21 Stretch 14 15 1.23103 -0.00031
22 Stretch 14 16 1.23082 0.00129
23 Bend 1 2 3 122.61577 0.00004
24 Bend 1 2 4 118.68819 0.00017
25 Bend 2 4 5 118.56125 -0.00015
26 Bend 2 4 12 117.63410 -0.00005
27 Bend 3 2 4 118.69599 -0.00021
28 Bend 4 5 6 119.56117 -0.00010
29 Bend 4 5 17 120.03928 -0.00006
30 Bend 4 12 11 114.90518 -0.00005
31 Bend 4 12 13 122.94969 -0.00004
32 Bend 5 4 12 123.72680 0.00020
33 Bend 5 6 7 112.94801 0.00012
34 Bend 5 6 8 109.77716 -0.00017
35 Bend 5 6 18 111.54779 -0.00018
36 Bend 6 5 17 120.20195 0.00016
37 Bend 6 7 19 105.89584 0.00029
38 Bend 6 8 9 117.15338 -0.00012
39 Bend 6 8 11 119.41259 0.00002
40 Bend 7 6 8 112.17805 0.00009
41 Bend 7 6 18 99.63125 -0.00017
42 Bend 8 6 18 110.43035 0.00031
43 Bend 8 9 10 114.73204 0.00005
44 Bend 8 11 12 123.44725 0.00010
45 Bend 8 11 14 120.56876 0.00015
46 Bend 9 8 11 122.91905 0.00012
47 Bend 9 10 20 106.55292 0.00000
48 Bend 9 10 21 110.95690 -0.00004
49 Bend 9 10 22 110.84075 0.00005
50 Bend 11 12 13 122.09024 0.00009
51 Bend 11 14 15 117.57356 -0.00054
52 Bend 11 14 16 119.05460 0.00025
53 Bend 12 11 14 115.97328 -0.00025
54 Bend 15 14 16 123.36751 0.00029
55 Bend 20 10 21 109.18054 0.00006
56 Bend 20 10 22 109.59738 -0.00002
57 Bend 21 10 22 109.64871 -0.00004
58 Torsion 1 2 4 5 0.30616 0.00000
59 Torsion 1 2 4 12 -176.60625 -0.00003
60 Torsion 2 4 5 6 169.62580 0.00000
61 Torsion 2 4 5 17 -5.27714 -0.00005
62 Torsion 2 4 12 11 168.73234 -0.00000
63 Torsion 2 4 12 13 -8.62170 -0.00013
64 Torsion 3 2 4 5 -179.77554 -0.00004
65 Torsion 3 2 4 12 3.31206 -0.00008
66 Torsion 4 5 6 7 -93.97597 -0.00018
67 Torsion 4 5 6 8 32.02985 -0.00009
68 Torsion 4 5 6 18 154.76847 0.00007
69 Torsion 4 12 11 8 8.33061 0.00002
70 Torsion 4 12 11 14 -170.48222 0.00000
71 Torsion 5 4 12 11 -8.00684 -0.00003
72 Torsion 5 4 12 13 174.63912 -0.00015
73 Torsion 5 6 7 19 56.52651 0.00010
74 Torsion 5 6 8 9 156.35288 -0.00007
75 Torsion 5 6 8 11 -31.63626 0.00004
76 Torsion 6 5 4 12 -13.66335 0.00003
77 Torsion 6 8 9 10 -92.71961 0.00000
78 Torsion 6 8 11 12 12.89694 0.00001
79 Torsion 6 8 11 14 -168.34260 0.00002
80 Torsion 7 6 5 17 80.91854 -0.00014
81 Torsion 7 6 8 9 -77.20457 0.00004
82 Torsion 7 6 8 11 94.80629 0.00015
83 Torsion 8 6 5 17 -153.07564 -0.00005
84 Torsion 8 6 7 19 -68.18179 0.00015
85 Torsion 8 9 10 20 176.23234 -0.00005
86 Torsion 8 9 10 21 57.49045 -0.00009
87 Torsion 8 9 10 22 -64.58794 -0.00005
88 Torsion 8 11 12 13 -174.29015 0.00014
89 Torsion 8 11 14 15 138.12424 -0.00025
90 Torsion 8 11 14 16 -42.60637 -0.00008
91 Torsion 9 8 6 18 32.95581 0.00006
92 Torsion 9 8 11 12 -175.57480 0.00011
93 Torsion 9 8 11 14 3.18566 0.00012
94 Torsion 10 9 8 11 95.57300 -0.00011
95 Torsion 11 8 6 18 -155.03333 0.00017
96 Torsion 12 4 5 17 171.43372 -0.00002
97 Torsion 12 11 14 15 -43.02621 -0.00023
98 Torsion 12 11 14 16 136.24318 -0.00007
99 Torsion 13 12 11 14 6.89702 0.00012
100 Torsion 17 5 6 18 -30.33702 0.00011
101 Torsion 18 6 7 19 174.97673 -0.00015
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.48780E-07
Largest S eigenvalue : 6.32188E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.49D-07 1.48D-06 2.16D-06 5.74D-06 6.32D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2536.0
Time prior to 1st pass: 2536.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8992353611 -1.86D+03 1.16D-04 1.54D-03 2545.8
d= 0,ls=0.0,diis 2 -831.8994546306 -2.19D-04 2.11D-05 2.73D-05 2555.5
d= 0,ls=0.0,diis 3 -831.8994541140 5.17D-07 1.29D-05 4.07D-05 2565.3
d= 0,ls=0.0,diis 4 -831.8994575543 -3.44D-06 5.25D-06 1.09D-05 2575.0
d= 0,ls=0.0,diis 5 -831.8994585799 -1.03D-06 2.01D-06 1.99D-06 2584.8
d= 0,ls=0.0,diis 6 -831.8994587676 -1.88D-07 8.87D-07 1.72D-07 2594.6
Total DFT energy = -831.899458767635
One electron energy = -3195.479752181390
Coulomb energy = 1441.270017576980
Exchange-Corr. energy = -106.108121394946
Nuclear repulsion energy = 1028.418397231720
Numeric. integr. density = 112.000068127541
Total iterative time = 58.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004165D+01
MO Center= 3.2D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452646 5 C s
Vector 16 Occ=2.000000D+00 E=-1.109868D+00
MO Center= -6.3D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389615 14 N s 422 0.269487 16 O s
393 0.266695 15 O s 368 0.164848 14 N s
426 0.157712 16 O s 397 0.152636 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102074D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390575 2 N s 6 0.267835 1 O s
64 0.267469 3 O s 10 0.157257 1 O s
68 0.156225 3 O s 39 0.150266 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396720D-01
MO Center= -1.1D+00, -7.2D-01, -1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.395871 9 O s 242 0.251072 9 O s
393 -0.227763 15 O s 422 0.207186 16 O s
397 -0.156474 15 O s
Vector 19 Occ=2.000000D+00 E=-9.321387D-01
MO Center= -9.2D-01, -4.7D-02, -2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.304910 9 O s 422 -0.294701 16 O s
393 0.278940 15 O s 426 -0.212047 16 O s
242 0.198361 9 O s 397 0.195117 15 O s
Vector 20 Occ=2.000000D+00 E=-9.266986D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357383 1 O s 64 -0.357554 3 O s
10 0.264716 1 O s 68 -0.264770 3 O s
37 -0.161346 2 N py
Vector 21 Occ=2.000000D+00 E=-8.705175D-01
MO Center= -1.9D+00, -9.3D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503389 7 O s 184 0.347810 7 O s
176 -0.170819 7 O s 151 0.167131 6 C s
Vector 22 Occ=2.000000D+00 E=-7.487322D-01
MO Center= 1.1D-01, 2.0D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.253356 11 C s 93 0.240238 4 C s
325 0.212559 12 C s
Vector 23 Occ=2.000000D+00 E=-6.937365D-01
MO Center= 3.4D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249889 4 C s 296 -0.241233 11 C s
372 0.155975 14 N s
Vector 24 Occ=2.000000D+00 E=-6.430455D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267764 6 C s 209 0.204134 8 C s
122 0.162457 5 C s
Vector 25 Occ=2.000000D+00 E=-5.998781D-01
MO Center= -4.3D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352760 10 C s
Vector 26 Occ=2.000000D+00 E=-5.757892D-01
MO Center= 9.6D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286408 12 C s 364 -0.221434 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362154D-01
MO Center= 3.8D-02, -7.1D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212412 5 C s 209 0.207012 8 C s
267 0.197550 10 C s 35 0.194506 2 N s
238 -0.163854 9 O s
Vector 28 Occ=2.000000D+00 E=-5.012597D-01
MO Center= -4.6D-01, -4.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248206 6 C s 325 0.171541 12 C s
Vector 29 Occ=2.000000D+00 E=-4.595167D-01
MO Center= 1.4D-02, 4.6D-01, -9.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218744 16 O s 422 0.202449 16 O s
364 -0.197576 14 N s 397 0.172607 15 O s
393 0.164599 15 O s
Vector 30 Occ=2.000000D+00 E=-4.451769D-01
MO Center= 9.7D-01, 7.4D-01, 6.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.195447 1 O s 68 0.183581 3 O s
6 0.179041 1 O s 64 0.167192 3 O s
35 -0.165497 2 N s
Vector 31 Occ=2.000000D+00 E=-4.182820D-01
MO Center= -5.3D-01, 3.5D-01, -1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.269408 14 N px 361 0.177524 14 N px
369 0.169721 14 N px 220 0.162073 8 C pz
394 0.150172 15 O px
Vector 32 Occ=2.000000D+00 E=-4.088363D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.230474 2 N px 38 -0.186559 2 N pz
32 0.151258 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041474D-01
MO Center= -5.4D-01, -3.0D-01, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.149550 16 O s 397 0.144229 15 O s
Vector 34 Occ=2.000000D+00 E=-4.021778D-01
MO Center= -5.5D-02, 6.4D-01, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.192249 15 O s 366 0.179763 14 N py
395 -0.166801 15 O py 393 -0.160656 15 O s
426 0.158534 16 O s
Vector 35 Occ=2.000000D+00 E=-3.932192D-01
MO Center= 1.5D+00, 9.6D-01, 1.4D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.231617 1 O s 68 -0.205399 3 O s
6 0.185548 1 O s 9 0.170965 1 O pz
37 0.163846 2 N py 64 -0.163907 3 O s
38 -0.158976 2 N pz 66 -0.158700 3 O py
Vector 36 Occ=2.000000D+00 E=-3.819191D-01
MO Center= 1.2D-02, -2.7D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.186031 4 C s
Vector 37 Occ=2.000000D+00 E=-3.674448D-01
MO Center= -1.1D+00, -7.1D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.210277 7 O py
Vector 38 Occ=2.000000D+00 E=-3.546564D-01
MO Center= -5.9D-01, -1.2D+00, -5.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.163483 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494194D-01
MO Center= -9.4D-01, -1.6D+00, -1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189619 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.194304D-01
MO Center= -3.6D-01, -1.1D+00, -6.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142401 10 C py 497 0.135415 22 H s
Vector 41 Occ=2.000000D+00 E=-3.068882D-01
MO Center= -8.5D-01, -1.3D+00, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.180440 6 C py 181 0.161282 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015831D-01
MO Center= -1.9D-01, -3.0D-01, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.144999 12 C py 123 0.134600 5 C px
209 0.133363 8 C s
Vector 43 Occ=2.000000D+00 E=-2.631049D-01
MO Center= -3.9D-02, -5.8D-01, 9.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.168847 17 H s 125 0.159640 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.444015D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.239807 9 O px 243 0.209634 9 O px
235 0.165431 9 O px 268 -0.158922 10 C px
477 0.158236 20 H s
Vector 45 Occ=2.000000D+00 E=-2.346924D-01
MO Center= -9.8D-01, -8.6D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.186174 7 O py 184 -0.178806 7 O s
457 0.152498 18 H s
Vector 46 Occ=2.000000D+00 E=-2.183077D-01
MO Center= -3.6D-01, 9.2D-02, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.143088 12 C px
Vector 47 Occ=2.000000D+00 E=-2.028995D-01
MO Center= -5.8D-01, 7.3D-01, -2.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.245583 15 O px 398 0.221212 15 O px
423 -0.195391 16 O px 427 -0.177890 16 O px
390 0.169377 15 O px 425 0.154133 16 O pz
Vector 48 Occ=2.000000D+00 E=-1.984031D-01
MO Center= -3.5D-01, 7.1D-01, -1.7D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.230452 16 O px 372 0.229271 14 N s
427 -0.211029 16 O px 307 0.192286 11 C pz
394 0.179228 15 O px 398 0.166316 15 O px
419 -0.158781 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948878D-01
MO Center= 2.3D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.240240 3 O px 69 0.219423 3 O px
7 -0.202258 1 O px 11 -0.184816 1 O px
9 0.178329 1 O pz 61 0.165311 3 O px
13 0.160455 1 O pz 8 0.153216 1 O py
67 -0.153722 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.922976D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.193775 3 O pz 7 0.186814 1 O px
71 0.185755 3 O pz 11 0.168991 1 O px
43 0.164910 2 N s 65 0.154513 3 O px
Vector 51 Occ=2.000000D+00 E=-1.818293D-01
MO Center= -5.3D-01, 5.6D-01, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.255375 15 O pz 424 0.250443 16 O py
400 0.240972 15 O pz 428 0.223892 16 O py
392 0.176537 15 O pz 420 0.175233 16 O py
Vector 52 Occ=2.000000D+00 E=-1.737819D-01
MO Center= -1.3D+00, -9.4D-01, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.203686 8 C py 162 0.198701 6 C pz
183 0.194721 7 O pz 187 0.183083 7 O pz
241 0.166364 9 O pz 181 0.158702 7 O px
245 0.157709 9 O pz 132 0.154798 5 C py
240 -0.155001 9 O py 244 -0.153574 9 O py
Vector 53 Occ=2.000000D+00 E=-1.717354D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.258178 1 O py 67 -0.259206 3 O pz
71 -0.237736 3 O pz 12 0.234417 1 O py
131 -0.182987 5 C px 4 0.180446 1 O py
7 0.179506 1 O px 63 -0.180360 3 O pz
11 0.173080 1 O px 65 -0.156345 3 O px
Vector 54 Occ=2.000000D+00 E=-1.449525D-01
MO Center= -1.4D+00, -1.2D+00, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.242833 7 O pz 187 0.238112 7 O pz
241 -0.201382 9 O pz 245 -0.200716 9 O pz
179 0.169267 7 O pz 244 0.150633 9 O py
Vector 55 Occ=2.000000D+00 E=-1.308145D-01
MO Center= -1.4D-01, -5.0D-02, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.176781 11 C px
Vector 56 Occ=2.000000D+00 E=-4.869746D-02
MO Center= -2.1D-01, -3.7D-01, 5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.183647 12 C px 210 0.180149 8 C px
214 0.180160 8 C px 326 -0.177843 12 C px
219 -0.158700 8 C py
Vector 57 Occ=0.000000D+00 E= 3.349562D-02
MO Center= 1.6D+00, 8.6D-01, 1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.268236 8 C pz 40 0.257591 2 N px
161 -0.234269 6 C py 36 0.221740 2 N px
42 -0.200754 2 N pz 307 0.196055 11 C pz
69 -0.172538 3 O px 38 -0.171573 2 N pz
41 -0.170758 2 N py 11 -0.167121 1 O px
Vector 58 Occ=0.000000D+00 E= 3.615797D-02
MO Center= -5.4D-01, 6.3D-01, -1.9D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.382246 14 N px 365 0.325525 14 N px
427 -0.253923 16 O px 398 -0.250531 15 O px
275 0.230321 10 C s 423 -0.222979 16 O px
271 0.219522 10 C s 373 0.219409 14 N px
394 -0.220357 15 O px 361 0.217055 14 N px
Vector 59 Occ=0.000000D+00 E= 8.280438D-02
MO Center= -7.2D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.259128 10 C s 479 -2.069742 20 H s
220 1.700256 8 C pz 489 -1.695305 21 H s
219 1.318119 8 C py 499 -1.260844 22 H s
161 -1.130718 6 C py 459 -1.053228 18 H s
271 0.906222 10 C s 246 -0.835994 9 O s
Vector 60 Occ=0.000000D+00 E= 1.035781D-01
MO Center= -3.4D-01, -2.1D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.689337 17 H s 133 -2.666893 5 C pz
479 -2.371451 20 H s 459 2.245509 18 H s
131 -2.004974 5 C px 275 1.859218 10 C s
102 1.783308 4 C px 161 1.778462 6 C py
43 -1.439159 2 N s 217 -1.427655 8 C s
Vector 61 Occ=0.000000D+00 E= 1.102075D-01
MO Center= -1.4D+00, -4.7D-01, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.933919 13 H s 161 2.792562 6 C py
479 -2.334958 20 H s 335 2.295637 12 C py
459 2.299248 18 H s 489 2.172252 21 H s
469 -1.813721 19 H s 133 -1.367780 5 C pz
449 1.254298 17 H s 131 -1.092875 5 C px
Vector 62 Occ=0.000000D+00 E= 1.169052D-01
MO Center= -2.8D-01, -2.1D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.346402 10 C s 459 3.625349 18 H s
219 3.384341 8 C py 499 -3.400420 22 H s
352 -3.338739 13 H s 335 3.307932 12 C py
479 3.302310 20 H s 217 -2.955807 8 C s
489 -2.336888 21 H s 162 -2.300422 6 C pz
Vector 63 Occ=0.000000D+00 E= 1.277706D-01
MO Center= -4.9D-01, 2.6D-01, 1.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.439779 13 H s 335 -3.329543 12 C py
275 3.059279 10 C s 220 2.888992 8 C pz
479 2.627086 20 H s 307 -2.548293 11 C pz
489 -2.198000 21 H s 469 -1.993483 19 H s
333 -1.949998 12 C s 449 1.891726 17 H s
Vector 64 Occ=0.000000D+00 E= 1.300547D-01
MO Center= 6.1D-01, -1.7D+00, 1.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.647403 17 H s 133 -5.456351 5 C pz
131 -4.657261 5 C px 459 -4.666261 18 H s
352 -4.107517 13 H s 161 -4.068712 6 C py
335 3.543034 12 C py 219 2.950440 8 C py
217 -2.207836 8 C s 104 2.139956 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.376162D-01
MO Center= 1.7D-01, -7.4D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.822960 18 H s 499 2.699767 22 H s
489 -2.428630 21 H s 352 -2.076785 13 H s
161 1.651316 6 C py 335 1.555553 12 C py
278 1.115541 10 C pz 220 0.915143 8 C pz
131 0.902161 5 C px 449 -0.885213 17 H s
Vector 66 Occ=0.000000D+00 E= 1.410224D-01
MO Center= -2.6D-01, -1.1D+00, -9.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.487982 18 H s 161 3.461964 6 C py
499 2.587042 22 H s 104 -2.507056 4 C pz
307 -2.438977 11 C pz 489 -2.082636 21 H s
275 1.747762 10 C s 372 -1.742552 14 N s
479 -1.423662 20 H s 219 -1.333252 8 C py
Vector 67 Occ=0.000000D+00 E= 1.479660D-01
MO Center= -3.1D-02, -2.0D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.141635 18 H s 219 4.803597 8 C py
43 -4.204060 2 N s 104 3.455896 4 C pz
275 3.296203 10 C s 130 3.242670 5 C s
217 -3.241899 8 C s 489 3.210891 21 H s
131 -3.114252 5 C px 101 2.930379 4 C s
Vector 68 Occ=0.000000D+00 E= 1.632162D-01
MO Center= 2.9D-01, 3.8D-02, 3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.504818 2 N s 459 -4.916371 18 H s
102 -4.317755 4 C px 104 -4.246614 4 C pz
161 -3.816411 6 C py 449 3.591416 17 H s
307 -3.506165 11 C pz 489 3.146767 21 H s
499 -2.297461 22 H s 372 -2.160197 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800272D-01
MO Center= -1.0D-01, -1.7D+00, 4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.887457 18 H s 449 -3.163097 17 H s
160 2.951787 6 C px 131 2.910907 5 C px
489 -2.704479 21 H s 161 2.634809 6 C py
479 2.610321 20 H s 276 2.290230 10 C px
499 -2.206062 22 H s 133 2.065276 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.810843D-01
MO Center= -1.2D-01, -8.9D-01, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.403037 14 N s 307 4.117408 11 C pz
161 -3.710141 6 C py 479 -2.774623 20 H s
489 2.678780 21 H s 278 -2.097737 10 C pz
430 -2.028174 16 O s 306 -2.009001 11 C py
188 1.961498 7 O s 276 -1.921865 10 C px
Vector 71 Occ=0.000000D+00 E= 1.870134D-01
MO Center= -1.4D-02, 1.7D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.112185 11 C pz 372 5.398504 14 N s
217 -4.723978 8 C s 459 -4.521903 18 H s
161 -4.341720 6 C py 103 -3.877120 4 C py
352 3.749787 13 H s 304 -3.265102 11 C s
159 -3.001204 6 C s 219 2.935053 8 C py
Vector 72 Occ=0.000000D+00 E= 1.904457D-01
MO Center= -2.9D-01, -1.2D+00, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.488108 10 C s 161 -5.809225 6 C py
459 -5.243930 18 H s 220 4.791402 8 C pz
219 3.892426 8 C py 102 -2.523011 4 C px
278 2.498131 10 C pz 306 -2.490208 11 C py
132 2.382841 5 C py 130 -2.315202 5 C s
Vector 73 Occ=0.000000D+00 E= 1.973579D-01
MO Center= -6.9D-01, 6.6D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.015108 2 N s 275 -4.457177 10 C s
372 4.364968 14 N s 220 -4.189930 8 C pz
307 4.190735 11 C pz 72 -2.795524 3 O s
102 -2.608408 4 C px 217 -2.580909 8 C s
103 -2.484304 4 C py 334 2.207755 12 C px
Vector 74 Occ=0.000000D+00 E= 2.002474D-01
MO Center= -9.1D-01, -7.1D-01, -8.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.164019 8 C pz 275 8.131065 10 C s
459 -4.001832 18 H s 277 3.869112 10 C py
219 3.840532 8 C py 131 3.647135 5 C px
499 -3.358721 22 H s 161 -2.834144 6 C py
162 2.796526 6 C pz 489 2.640768 21 H s
Vector 75 Occ=0.000000D+00 E= 2.011086D-01
MO Center= -3.0D-01, -2.6D+00, -7.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.848957 10 C s 161 -6.603699 6 C py
43 5.336975 2 N s 219 5.232477 8 C py
459 -4.997872 18 H s 103 -4.182989 4 C py
489 -3.885537 21 H s 217 -3.728630 8 C s
130 3.670143 5 C s 102 -3.549106 4 C px
Vector 76 Occ=0.000000D+00 E= 2.105505D-01
MO Center= -4.7D-01, -1.3D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.091491 6 C pz 217 7.014063 8 C s
131 4.566863 5 C px 459 -4.189418 18 H s
159 3.774768 6 C s 275 -3.751286 10 C s
306 -3.700425 11 C py 132 3.061682 5 C py
336 -2.885642 12 C pz 489 2.803921 21 H s
Vector 77 Occ=0.000000D+00 E= 2.149552D-01
MO Center= -5.5D-01, -1.9D+00, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.130889 10 C s 372 -6.274645 14 N s
307 -5.502388 11 C pz 479 -5.122973 20 H s
161 4.654703 6 C py 401 4.235870 15 O s
217 3.797978 8 C s 220 3.762995 8 C pz
219 -3.652970 8 C py 449 3.527312 17 H s
Vector 78 Occ=0.000000D+00 E= 2.192858D-01
MO Center= -1.5D-01, -1.1D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.485052 10 C s 401 -4.617889 15 O s
132 3.441412 5 C py 499 -3.456365 22 H s
334 -3.266526 12 C px 102 3.010107 4 C px
374 2.873813 14 N py 162 2.644123 6 C pz
305 2.535399 11 C px 489 -2.430026 21 H s
Vector 79 Occ=0.000000D+00 E= 2.223177D-01
MO Center= -5.4D-01, -5.5D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.804980 14 N s 307 7.536577 11 C pz
43 -7.093845 2 N s 104 6.976198 4 C pz
160 -5.786128 6 C px 220 -5.441683 8 C pz
219 -5.279528 8 C py 275 -4.165032 10 C s
336 -3.522958 12 C pz 401 -3.232186 15 O s
Vector 80 Occ=0.000000D+00 E= 2.289379D-01
MO Center= 3.9D-01, -6.3D-01, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.564476 8 C py 275 10.153599 10 C s
217 -9.935136 8 C s 131 -8.160964 5 C px
335 8.022660 12 C py 162 -6.713189 6 C pz
103 -6.616847 4 C py 305 6.611768 11 C px
133 -5.829277 5 C pz 352 -5.737310 13 H s
Vector 81 Occ=0.000000D+00 E= 2.333773D-01
MO Center= 1.3D-01, -8.1D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.493284 10 C s 217 8.080918 8 C s
132 7.125979 5 C py 220 6.527842 8 C pz
131 6.004247 5 C px 219 -5.887316 8 C py
104 -5.812361 4 C pz 130 -5.186645 5 C s
305 -5.205574 11 C px 159 5.074842 6 C s
Vector 82 Occ=0.000000D+00 E= 2.390235D-01
MO Center= 3.6D-01, 6.0D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.500090 2 N s 220 5.851933 8 C pz
335 -5.179098 12 C py 102 -5.092922 4 C px
131 4.935742 5 C px 352 4.474512 13 H s
101 -3.212024 4 C s 130 -3.181776 5 C s
161 2.991225 6 C py 72 -2.854145 3 O s
Vector 83 Occ=0.000000D+00 E= 2.405982D-01
MO Center= -1.1D-01, 2.1D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.671767 2 N s 335 7.702002 12 C py
352 -6.830814 13 H s 218 6.516410 8 C px
161 4.609559 6 C py 305 -4.209532 11 C px
104 -4.036255 4 C pz 72 -3.433374 3 O s
334 3.157395 12 C px 499 2.783130 22 H s
Vector 84 Occ=0.000000D+00 E= 2.440837D-01
MO Center= -1.6D-01, -1.1D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.944606 10 C s 449 6.498430 17 H s
217 -6.257410 8 C s 459 -5.825001 18 H s
161 -4.910180 6 C py 103 -4.649428 4 C py
131 -4.393451 5 C px 306 4.395368 11 C py
133 -4.326764 5 C pz 219 4.299626 8 C py
Vector 85 Occ=0.000000D+00 E= 2.509898D-01
MO Center= -8.5D-01, -7.0D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.781806 6 C pz 160 8.170632 6 C px
130 -7.325493 5 C s 335 -5.920982 12 C py
219 -5.888567 8 C py 103 5.697858 4 C py
217 5.656189 8 C s 131 5.156293 5 C px
218 -4.953323 8 C px 430 4.822094 16 O s
Vector 86 Occ=0.000000D+00 E= 2.531898D-01
MO Center= 1.7D-01, -1.8D+00, 1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.917744 5 C pz 449 -9.979007 17 H s
459 8.273930 18 H s 43 6.859837 2 N s
104 -6.016659 4 C pz 161 5.885718 6 C py
131 5.837420 5 C px 275 5.844300 10 C s
220 3.196802 8 C pz 336 3.075100 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.588436D-01
MO Center= 5.3D-02, -4.0D-01, 9.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.232951 6 C pz 131 9.838421 5 C px
217 9.370958 8 C s 220 9.395376 8 C pz
130 -6.938234 5 C s 159 6.526996 6 C s
459 -6.507128 18 H s 104 -6.281745 4 C pz
103 5.864945 4 C py 101 -5.824264 4 C s
Vector 88 Occ=0.000000D+00 E= 2.678889D-01
MO Center= -4.5D-01, -2.2D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.983150 14 N s 102 7.556858 4 C px
305 7.569792 11 C px 218 -7.022443 8 C px
334 -5.530161 12 C px 131 -5.090340 5 C px
160 4.493711 6 C px 430 -4.440807 16 O s
161 4.260756 6 C py 307 4.250238 11 C pz
Vector 89 Occ=0.000000D+00 E= 2.685000D-01
MO Center= -2.0D-01, -3.4D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.526706 6 C pz 131 9.340679 5 C px
132 7.001821 5 C py 217 6.842234 8 C s
130 -6.768298 5 C s 160 6.777152 6 C px
305 -6.162625 11 C px 101 -5.646185 4 C s
489 -5.541763 21 H s 219 -5.031165 8 C py
Vector 90 Occ=0.000000D+00 E= 2.761657D-01
MO Center= -1.9D-01, -4.7D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.065606 6 C pz 336 -8.158890 12 C pz
307 6.947666 11 C pz 131 6.374377 5 C px
217 4.797999 8 C s 133 -4.169229 5 C pz
132 4.093664 5 C py 352 -3.760245 13 H s
459 -3.614463 18 H s 102 -3.369563 4 C px
Vector 91 Occ=0.000000D+00 E= 2.828727D-01
MO Center= 1.4D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.715367 4 C pz 43 -7.861259 2 N s
14 6.765487 1 O s 307 5.455488 11 C pz
161 -5.192178 6 C py 46 -4.967044 2 N pz
133 -4.779307 5 C pz 45 4.647281 2 N py
336 -4.639903 12 C pz 102 3.915008 4 C px
Vector 92 Occ=0.000000D+00 E= 2.865685D-01
MO Center= 3.8D-01, -2.8D-03, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.266300 8 C pz 372 -16.579675 14 N s
307 -16.403781 11 C pz 217 15.848880 8 C s
132 15.722768 5 C py 131 15.423547 5 C px
162 13.778555 6 C pz 160 12.170015 6 C px
101 -10.405895 4 C s 159 9.814189 6 C s
Vector 93 Occ=0.000000D+00 E= 2.880536D-01
MO Center= -9.5D-02, 1.3D-01, 9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.537328 8 C s 131 16.655803 5 C px
132 14.970459 5 C py 162 15.036837 6 C pz
130 -14.187100 5 C s 160 14.160008 6 C px
104 -14.059973 4 C pz 220 12.889305 8 C pz
101 -11.730560 4 C s 219 -11.343485 8 C py
Vector 94 Occ=0.000000D+00 E= 2.909958D-01
MO Center= 2.6D-01, 1.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.513223 2 N s 102 -8.005615 4 C px
161 -7.788422 6 C py 306 -7.641557 11 C py
219 7.440307 8 C py 372 6.307765 14 N s
104 -5.820686 4 C pz 335 5.300363 12 C py
374 5.016763 14 N py 401 -5.014470 15 O s
Vector 95 Occ=0.000000D+00 E= 2.947533D-01
MO Center= -3.1D-01, -1.3D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.688151 11 C pz 103 -11.120358 4 C py
220 -9.955391 8 C pz 217 -9.500737 8 C s
161 -9.436545 6 C py 219 9.224977 8 C py
372 8.943347 14 N s 104 7.362032 4 C pz
131 -6.843145 5 C px 45 6.572216 2 N py
Vector 96 Occ=0.000000D+00 E= 3.015997D-01
MO Center= 8.5D-02, -1.2D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.316831 2 N s 220 -10.907186 8 C pz
102 -8.745201 4 C px 219 -8.117627 8 C py
275 -7.093185 10 C s 306 7.116237 11 C py
14 -6.838996 1 O s 372 -6.816433 14 N s
104 -6.474040 4 C pz 217 -6.225059 8 C s
Vector 97 Occ=0.000000D+00 E= 3.069124D-01
MO Center= -1.5D-01, -1.2D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.505230 5 C px 162 12.388797 6 C pz
219 -11.273782 8 C py 372 10.937566 14 N s
217 10.422603 8 C s 130 -9.146301 5 C s
307 9.060130 11 C pz 43 8.234135 2 N s
336 -8.022175 12 C pz 101 -7.495051 4 C s
Vector 98 Occ=0.000000D+00 E= 3.133897D-01
MO Center= 3.3D-01, -5.3D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.486917 11 C pz 219 9.423334 8 C py
372 9.450263 14 N s 161 -6.148800 6 C py
306 -6.061245 11 C py 275 5.900643 10 C s
159 -4.420286 6 C s 217 -4.263826 8 C s
401 -4.137763 15 O s 305 3.933595 11 C px
Vector 99 Occ=0.000000D+00 E= 3.238277D-01
MO Center= 3.9D-01, 1.7D-01, 5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.662040 2 N s 162 6.636494 6 C pz
104 -6.181235 4 C pz 130 -5.166109 5 C s
132 4.699519 5 C py 220 4.588430 8 C pz
160 4.506740 6 C px 217 4.302448 8 C s
101 -3.952857 4 C s 97 -3.902354 4 C s
Vector 100 Occ=0.000000D+00 E= 3.310711D-01
MO Center= -6.2D-01, -7.5D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.639864 10 C s 219 9.616615 8 C py
307 -9.650701 11 C pz 220 7.692295 8 C pz
372 -7.657460 14 N s 336 7.053079 12 C pz
162 -5.757586 6 C pz 217 -5.200753 8 C s
430 4.907506 16 O s 160 -4.804670 6 C px
Vector 101 Occ=0.000000D+00 E= 3.361056D-01
MO Center= 5.3D-01, -5.5D-02, 8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.986744 8 C s 43 16.048574 2 N s
219 14.543764 8 C py 103 -13.295753 4 C py
162 -11.178382 6 C pz 160 -10.452770 6 C px
131 -10.222520 5 C px 372 -9.885323 14 N s
130 8.840912 5 C s 102 -8.788021 4 C px
Vector 102 Occ=0.000000D+00 E= 3.390179D-01
MO Center= 4.3D-01, 4.5D-02, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.692279 8 C s 219 -13.555208 8 C py
131 12.126125 5 C px 162 11.961397 6 C pz
104 -10.388094 4 C pz 130 -9.386693 5 C s
160 8.927689 6 C px 220 8.360207 8 C pz
101 -8.272393 4 C s 103 8.273306 4 C py
Vector 103 Occ=0.000000D+00 E= 3.450406D-01
MO Center= -6.8D-01, -5.2D-02, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.165338 14 N s 43 5.735584 2 N s
307 5.712590 11 C pz 401 -5.703220 15 O s
132 -4.071620 5 C py 304 -3.685508 11 C s
159 -3.617569 6 C s 374 3.407607 14 N py
217 -3.247508 8 C s 213 -3.038539 8 C s
Vector 104 Occ=0.000000D+00 E= 3.529985D-01
MO Center= -4.1D-01, -3.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.179423 10 C s 307 -8.689619 11 C pz
220 7.879033 8 C pz 104 -7.422603 4 C pz
336 6.102025 12 C pz 43 4.848343 2 N s
133 4.425172 5 C pz 306 4.417492 11 C py
162 -3.539896 6 C pz 305 -3.530409 11 C px
Vector 105 Occ=0.000000D+00 E= 3.625384D-01
MO Center= -3.0D-01, -6.3D-02, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.046611 8 C pz 275 12.380844 10 C s
131 10.133989 5 C px 130 -9.267510 5 C s
101 -9.169037 4 C s 307 -9.210204 11 C pz
132 8.975417 5 C py 162 8.456710 6 C pz
160 8.280351 6 C px 104 -7.634449 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.688400D-01
MO Center= -2.1D-01, -1.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.919531 5 C px 217 8.826116 8 C s
220 7.333333 8 C pz 130 -6.531350 5 C s
104 -6.454179 4 C pz 132 6.460234 5 C py
101 -6.412958 4 C s 305 -6.052392 11 C px
162 5.968014 6 C pz 103 5.353653 4 C py
Vector 107 Occ=0.000000D+00 E= 3.710631D-01
MO Center= 3.7D-03, 8.7D-03, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.838386 14 N s 217 -9.556934 8 C s
220 -9.382641 8 C pz 131 -8.278851 5 C px
307 7.731779 11 C pz 132 -7.624091 5 C py
162 -7.010152 6 C pz 159 -6.467408 6 C s
336 6.295234 12 C pz 275 -5.658287 10 C s
Vector 108 Occ=0.000000D+00 E= 3.770778D-01
MO Center= 2.7D-01, 5.7D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.579459 12 C pz 307 -6.862925 11 C pz
374 4.834203 14 N py 219 4.538722 8 C py
103 -4.266542 4 C py 334 4.236181 12 C px
104 -4.063714 4 C pz 132 3.891326 5 C py
133 -3.421005 5 C pz 430 3.391378 16 O s
Vector 109 Occ=0.000000D+00 E= 3.820950D-01
MO Center= 5.0D-01, -4.2D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.078948 5 C px 220 14.468792 8 C pz
217 14.072843 8 C s 162 11.574750 6 C pz
132 10.443331 5 C py 160 9.262867 6 C px
306 -9.067735 11 C py 130 -8.889466 5 C s
133 8.852272 5 C pz 101 -8.588309 4 C s
Vector 110 Occ=0.000000D+00 E= 3.860233D-01
MO Center= -3.1D-01, -1.0D-01, -8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.031577 5 C px 336 -7.937427 12 C pz
275 -7.862427 10 C s 130 -7.031872 5 C s
217 6.816699 8 C s 218 -6.492212 8 C px
162 6.449510 6 C pz 220 6.334046 8 C pz
160 6.199690 6 C px 334 -5.710785 12 C px
Vector 111 Occ=0.000000D+00 E= 3.931142D-01
MO Center= -9.9D-02, -6.1D-01, 5.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.789999 10 C s 219 10.676528 8 C py
217 -10.602621 8 C s 132 -7.772207 5 C py
162 -6.644054 6 C pz 131 -6.583409 5 C px
130 6.486062 5 C s 101 5.678137 4 C s
220 -5.584501 8 C pz 159 -5.419604 6 C s
Vector 112 Occ=0.000000D+00 E= 3.955978D-01
MO Center= 2.6D-01, 3.0D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.634100 8 C py 161 -9.543731 6 C py
130 7.339788 5 C s 103 -5.990460 4 C py
101 5.811770 4 C s 43 -5.709948 2 N s
104 5.716063 4 C pz 155 5.439762 6 C s
217 -5.034363 8 C s 220 -4.922054 8 C pz
Vector 113 Occ=0.000000D+00 E= 3.966391D-01
MO Center= 2.8D-01, 3.8D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.250813 10 C s 220 12.368179 8 C pz
130 -7.063733 5 C s 104 -6.816175 4 C pz
307 -6.501575 11 C pz 101 -5.570021 4 C s
162 5.486262 6 C pz 132 5.431325 5 C py
131 5.137161 5 C px 46 4.907564 2 N pz
Vector 114 Occ=0.000000D+00 E= 4.017398D-01
MO Center= -2.1D-01, -7.9D-02, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.550925 10 C s 220 12.823651 8 C pz
335 -9.606200 12 C py 130 -9.480966 5 C s
162 9.209181 6 C pz 218 -8.929967 8 C px
160 8.065025 6 C px 334 -7.778603 12 C px
161 -7.658067 6 C py 132 7.530599 5 C py
Vector 115 Occ=0.000000D+00 E= 4.154444D-01
MO Center= -8.0D-01, -6.2D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.601411 11 C pz 220 14.517299 8 C pz
217 12.319294 8 C s 103 10.801211 4 C py
104 -9.608638 4 C pz 162 9.446902 6 C pz
372 -9.241699 14 N s 130 -9.100120 5 C s
160 8.894298 6 C px 101 -8.249962 4 C s
Vector 116 Occ=0.000000D+00 E= 4.184342D-01
MO Center= 2.3D-01, 1.3D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -5.906774 12 C pz 335 5.736461 12 C py
104 5.092000 4 C pz 133 -4.860071 5 C pz
161 -4.616238 6 C py 275 4.570311 10 C s
307 4.392687 11 C pz 305 4.115461 11 C px
352 -4.033437 13 H s 155 3.983044 6 C s
Vector 117 Occ=0.000000D+00 E= 4.208329D-01
MO Center= -5.0D-01, -3.8D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 12.024330 6 C py 307 -9.803169 11 C pz
459 8.518298 18 H s 220 5.940763 8 C pz
275 5.782328 10 C s 305 5.707386 11 C px
306 5.254444 11 C py 46 -4.607900 2 N pz
217 -4.607631 8 C s 372 -4.540695 14 N s
Vector 118 Occ=0.000000D+00 E= 4.242143D-01
MO Center= -4.8D-01, -3.8D-01, -6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.787274 4 C py 220 7.557966 8 C pz
45 -6.855392 2 N py 307 -6.549014 11 C pz
217 6.382311 8 C s 372 -6.128566 14 N s
161 5.973040 6 C py 335 -5.334553 12 C py
72 4.868973 3 O s 133 4.861724 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.338202D-01
MO Center= -2.1D-01, -3.4D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.423707 14 N py 133 7.350653 5 C pz
430 6.588323 16 O s 104 -6.352638 4 C pz
131 6.063025 5 C px 219 -5.920089 8 C py
449 -5.870827 17 H s 217 5.807815 8 C s
401 -5.777559 15 O s 161 5.613384 6 C py
Vector 120 Occ=0.000000D+00 E= 4.391129D-01
MO Center= 1.6D-01, -2.9D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.573529 5 C py 220 9.529761 8 C pz
217 7.320708 8 C s 162 6.194927 6 C pz
160 6.071473 6 C px 102 5.351091 4 C px
130 -5.107479 5 C s 449 5.026052 17 H s
336 -4.774984 12 C pz 334 -4.632481 12 C px
Vector 121 Occ=0.000000D+00 E= 4.413191D-01
MO Center= 3.4D-02, 3.9D-01, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.842261 5 C py 372 6.501018 14 N s
162 6.284765 6 C pz 220 5.997900 8 C pz
373 5.628737 14 N px 160 4.736278 6 C px
217 4.541243 8 C s 131 4.514188 5 C px
305 -4.473376 11 C px 101 -4.220115 4 C s
Vector 122 Occ=0.000000D+00 E= 4.450120D-01
MO Center= -4.2D-01, 2.4D-01, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.223149 8 C py 335 8.474016 12 C py
104 8.246178 4 C pz 131 -7.222641 5 C px
306 -7.187498 11 C py 162 -6.717805 6 C pz
132 -6.649285 5 C py 46 -5.040867 2 N pz
374 4.984164 14 N py 217 -4.599954 8 C s
Vector 123 Occ=0.000000D+00 E= 4.514892D-01
MO Center= 1.7D-01, -1.0D-01, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.879792 4 C pz 336 -7.691050 12 C pz
133 -6.383534 5 C pz 306 -5.819492 11 C py
374 5.700252 14 N py 219 5.633581 8 C py
220 -5.425560 8 C pz 307 5.391404 11 C pz
305 5.243514 11 C px 46 -4.770686 2 N pz
Vector 124 Occ=0.000000D+00 E= 4.522589D-01
MO Center= -1.1D+00, -1.6D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.090882 10 C s 220 8.444333 8 C pz
218 -7.421973 8 C px 372 7.447549 14 N s
160 7.105202 6 C px 430 -6.418107 16 O s
375 -5.814282 14 N pz 130 -4.624953 5 C s
374 -4.558083 14 N py 307 4.102816 11 C pz
Vector 125 Occ=0.000000D+00 E= 4.588891D-01
MO Center= -1.4D+00, -3.6D-01, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.230579 8 C pz 307 -9.125775 11 C pz
275 4.748886 10 C s 218 -4.564711 8 C px
300 -4.531710 11 C s 335 4.526635 12 C py
159 4.425076 6 C s 305 4.055447 11 C px
188 -3.906102 7 O s 248 -3.891253 9 O py
Vector 126 Occ=0.000000D+00 E= 4.660228D-01
MO Center= -7.6D-01, -2.1D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.613535 8 C s 131 12.841558 5 C px
162 12.693802 6 C pz 219 -10.141376 8 C py
103 9.954594 4 C py 220 9.522110 8 C pz
159 8.193616 6 C s 130 -6.879534 5 C s
101 -6.285521 4 C s 372 5.740100 14 N s
Vector 127 Occ=0.000000D+00 E= 4.662129D-01
MO Center= 9.9D-02, -2.6D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.425653 8 C s 220 11.517448 8 C pz
103 11.366572 4 C py 219 -8.844997 8 C py
130 -8.512016 5 C s 45 -7.829778 2 N py
131 7.382691 5 C px 43 7.251503 2 N s
101 -7.275396 4 C s 159 6.412447 6 C s
Vector 128 Occ=0.000000D+00 E= 4.741301D-01
MO Center= -2.1D-01, -5.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.174879 2 N s 131 8.924808 5 C px
162 8.154223 6 C pz 336 -8.015803 12 C pz
307 6.531715 11 C pz 217 6.343951 8 C s
72 -5.864254 3 O s 219 -5.684199 8 C py
449 -5.100166 17 H s 133 4.713427 5 C pz
Vector 129 Occ=0.000000D+00 E= 4.779219D-01
MO Center= -2.0D-01, 3.1D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.973198 14 N s 401 -6.083466 15 O s
375 5.915051 14 N pz 162 4.735874 6 C pz
336 4.499298 12 C pz 219 -4.023395 8 C py
300 -4.043288 11 C s 271 -3.815518 10 C s
188 -3.508764 7 O s 218 -3.405344 8 C px
Vector 130 Occ=0.000000D+00 E= 4.798198D-01
MO Center= 1.8D-01, 7.9D-02, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.922640 8 C pz 131 13.873769 5 C px
217 12.055764 8 C s 104 -11.748948 4 C pz
307 -9.918769 11 C pz 101 -8.931417 4 C s
132 8.922081 5 C py 130 -8.665853 5 C s
306 -7.504210 11 C py 159 7.461066 6 C s
Vector 131 Occ=0.000000D+00 E= 4.845629D-01
MO Center= 6.2D-02, -1.0D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.727066 14 N s 43 7.957513 2 N s
430 -6.593599 16 O s 161 5.373749 6 C py
14 -4.815210 1 O s 335 4.599798 12 C py
155 -4.453053 6 C s 401 -4.153350 15 O s
46 4.039322 2 N pz 307 4.003769 11 C pz
Vector 132 Occ=0.000000D+00 E= 4.935279D-01
MO Center= -2.0D-02, -4.3D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.654118 6 C px 131 14.015542 5 C px
217 12.138184 8 C s 133 10.891159 5 C pz
132 10.729411 5 C py 220 9.920408 8 C pz
101 -9.180480 4 C s 130 -8.926572 5 C s
459 8.180538 18 H s 162 8.036361 6 C pz
Vector 133 Occ=0.000000D+00 E= 4.981347D-01
MO Center= -6.2D-01, -3.0D-02, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.384120 14 N s 217 -12.620585 8 C s
162 -12.183948 6 C pz 160 -10.992450 6 C px
132 -10.301717 5 C py 220 -10.126274 8 C pz
218 9.593456 8 C px 430 -7.835197 16 O s
131 -7.666355 5 C px 307 7.663304 11 C pz
Vector 134 Occ=0.000000D+00 E= 5.043748D-01
MO Center= -9.4D-02, 8.4D-02, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.676824 14 N s 43 10.097182 2 N s
131 -9.586050 5 C px 217 -9.348671 8 C s
103 -8.617131 4 C py 160 -7.833197 6 C px
72 -7.339794 3 O s 130 7.007472 5 C s
132 -6.533233 5 C py 101 6.420277 4 C s
center of mass
--------------
x = -0.10210278 y = -0.07318585 z = 0.03619038
moments of inertia (a.u.)
------------------
4234.064139302967 -843.757046118731 -1137.011104386789
-843.757046118731 4216.052767098005 -240.703147131911
-1137.011104386789 -240.703147131911 2946.256984404581
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.060697 7.272870 7.272870 -14.485043
1 0 1 0 -0.945190 8.605281 8.605281 -18.155752
1 0 0 1 -0.645105 -1.636296 -1.636296 2.627488
2 2 0 0 -83.476626 -416.889703 -416.889703 750.302781
2 1 1 0 -8.212483 -224.523607 -224.523607 440.834732
2 1 0 1 -9.256445 -290.468746 -290.468746 571.681047
2 0 2 0 -73.907732 -443.365436 -443.365436 812.823140
2 0 1 1 3.300859 -69.397000 -69.397000 142.094859
2 0 0 2 -90.726784 -756.223561 -756.223561 1421.720337
Line search:
step= 1.00 grad=-4.1D-05 hess= 9.6D-06 energy= -831.899459 mode=downhill
new step= 2.16 predicted energy= -831.899472
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.27578332 0.40376710 3.06763722
2 N 7.0000 1.88040872 0.99410557 2.06002987
3 O 8.0000 2.33166111 2.08754222 1.71080863
4 C 6.0000 0.83196629 0.37003426 1.24474477
5 C 6.0000 0.32211190 -0.85232423 1.64439866
6 C 6.0000 -0.88690667 -1.38496034 0.98696483
7 O 8.0000 -2.15743683 -1.02339447 1.70699254
8 C 6.0000 -0.91403207 -0.96302786 -0.43585117
9 O 8.0000 -1.64795726 -1.74205602 -1.30850717
10 C 6.0000 -0.90391711 -2.75591662 -1.98142412
11 C 6.0000 -0.35979931 0.25747093 -0.79186601
12 C 6.0000 0.45605773 1.01404006 0.06455437
13 H 1.0000 0.79983907 1.99486257 -0.20005763
14 N 7.0000 -0.58556110 0.81706539 -2.12513013
15 O 8.0000 -0.79073200 2.02838526 -2.21499478
16 O 8.0000 -0.54679738 0.06782185 -3.09904171
17 H 1.0000 0.75447147 -1.36915878 2.48459392
18 H 1.0000 -0.93702509 -2.47223862 1.05407526
19 H 1.0000 -2.15322256 -0.06280990 1.77722821
20 H 1.0000 -1.62012515 -3.32214172 -2.57616009
21 H 1.0000 -0.42399626 -3.42990554 -1.26493418
22 H 1.0000 -0.15169965 -2.31518247 -2.63554074
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.5376351265
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-14.5107761554 -18.1601778063 2.7888363064
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.53034E-07
Largest S eigenvalue : 6.26013E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.53D-07 1.49D-06 2.18D-06 5.73D-06 6.26D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2595.1
Time prior to 1st pass: 2595.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8991704656 -1.86D+03 1.34D-04 2.07D-03 2604.9
d= 0,ls=0.0,diis 2 -831.8994649593 -2.94D-04 2.54D-05 3.97D-05 2614.6
d= 0,ls=0.0,diis 3 -831.8994623750 2.58D-06 1.60D-05 7.63D-05 2624.4
d= 0,ls=0.0,diis 4 -831.8994691860 -6.81D-06 6.25D-06 1.53D-05 2634.2
d= 0,ls=0.0,diis 5 -831.8994704498 -1.26D-06 2.76D-06 3.81D-06 2643.9
d= 0,ls=0.0,diis 6 -831.8994708210 -3.71D-07 1.10D-06 2.14D-07 2653.7
Total DFT energy = -831.899470820977
One electron energy = -3195.719630788529
Coulomb energy = 1441.391916976963
Exchange-Corr. energy = -106.109392135944
Nuclear repulsion energy = 1028.537635126534
Numeric. integr. density = 112.000068635064
Total iterative time = 58.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004152D+01
MO Center= 3.2D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565190 5 C s 118 0.452646 5 C s
Vector 16 Occ=2.000000D+00 E=-1.109852D+00
MO Center= -6.2D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389534 14 N s 422 0.270530 16 O s
393 0.265479 15 O s 368 0.164851 14 N s
426 0.158406 16 O s 397 0.151936 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101982D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390589 2 N s 6 0.268134 1 O s
64 0.267134 3 O s 10 0.157471 1 O s
68 0.156005 3 O s 39 0.150328 2 N s
Vector 18 Occ=2.000000D+00 E=-9.395342D-01
MO Center= -1.1D+00, -7.6D-01, -1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.400464 9 O s 242 0.254078 9 O s
393 -0.223987 15 O s 422 0.201967 16 O s
397 -0.153984 15 O s
Vector 19 Occ=2.000000D+00 E=-9.318461D-01
MO Center= -9.1D-01, -7.5D-03, -2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.298803 9 O s 422 -0.296972 16 O s
393 0.283131 15 O s 426 -0.213761 16 O s
397 0.198250 15 O s 242 0.194973 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265820D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357135 1 O s 64 -0.357853 3 O s
10 0.264504 1 O s 68 -0.264917 3 O s
37 -0.161861 2 N py
Vector 21 Occ=2.000000D+00 E=-8.710007D-01
MO Center= -1.9D+00, -9.3D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503153 7 O s 184 0.347519 7 O s
176 -0.170738 7 O s 151 0.167473 6 C s
Vector 22 Occ=2.000000D+00 E=-7.487835D-01
MO Center= 1.1D-01, 2.0D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.253324 11 C s 93 0.240178 4 C s
325 0.212521 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938354D-01
MO Center= 3.4D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249896 4 C s 296 -0.241133 11 C s
372 0.156100 14 N s
Vector 24 Occ=2.000000D+00 E=-6.432050D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267613 6 C s 209 0.204050 8 C s
122 0.162312 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000216D-01
MO Center= -4.3D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352653 10 C s
Vector 26 Occ=2.000000D+00 E=-5.758420D-01
MO Center= 9.8D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286803 12 C s 364 -0.220773 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362614D-01
MO Center= 3.5D-02, -7.1D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212449 5 C s 209 0.207258 8 C s
267 0.197515 10 C s 35 0.194164 2 N s
238 -0.163792 9 O s
Vector 28 Occ=2.000000D+00 E=-5.011719D-01
MO Center= -4.6D-01, -4.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248121 6 C s 325 0.171541 12 C s
Vector 29 Occ=2.000000D+00 E=-4.593637D-01
MO Center= 2.2D-02, 4.6D-01, -9.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218826 16 O s 422 0.202240 16 O s
364 -0.197123 14 N s 397 0.171802 15 O s
393 0.163712 15 O s
Vector 30 Occ=2.000000D+00 E=-4.451369D-01
MO Center= 9.6D-01, 7.4D-01, 6.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.194881 1 O s 68 0.183301 3 O s
6 0.178463 1 O s 64 0.166921 3 O s
35 -0.165141 2 N s
Vector 31 Occ=2.000000D+00 E=-4.181644D-01
MO Center= -5.3D-01, 3.6D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.270650 14 N px 361 0.178310 14 N px
369 0.170553 14 N px 220 0.163575 8 C pz
394 0.150114 15 O px
Vector 32 Occ=2.000000D+00 E=-4.087918D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.231539 2 N px 38 -0.186850 2 N pz
32 0.151967 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041681D-01
MO Center= -5.2D-01, -4.0D-01, -1.4D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.139789 16 O s 241 0.133572 9 O pz
397 -0.133507 15 O s 240 0.126130 9 O py
Vector 34 Occ=2.000000D+00 E=-4.020918D-01
MO Center= -4.8D-02, 7.3D-01, -1.1D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.198857 15 O s 366 0.184507 14 N py
395 -0.172054 15 O py 393 -0.166000 15 O s
426 0.164598 16 O s
Vector 35 Occ=2.000000D+00 E=-3.931814D-01
MO Center= 1.5D+00, 9.6D-01, 1.4D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.230666 1 O s 68 -0.204188 3 O s
6 0.184812 1 O s 9 0.169830 1 O pz
37 0.163047 2 N py 64 -0.162926 3 O s
38 -0.158279 2 N pz 66 -0.158167 3 O py
Vector 36 Occ=2.000000D+00 E=-3.818855D-01
MO Center= 2.4D-02, -2.6D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.187122 4 C s
Vector 37 Occ=2.000000D+00 E=-3.675380D-01
MO Center= -1.1D+00, -7.3D-01, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211167 7 O py
Vector 38 Occ=2.000000D+00 E=-3.548436D-01
MO Center= -5.7D-01, -1.2D+00, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.162295 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493480D-01
MO Center= -9.5D-01, -1.7D+00, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189348 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.194832D-01
MO Center= -3.7D-01, -1.1D+00, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.143104 10 C py 497 0.135346 22 H s
Vector 41 Occ=2.000000D+00 E=-3.071343D-01
MO Center= -8.7D-01, -1.3D+00, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.181170 6 C py 181 0.163602 7 O px
Vector 42 Occ=2.000000D+00 E=-3.017251D-01
MO Center= -1.7D-01, -2.6D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.148902 12 C py
Vector 43 Occ=2.000000D+00 E=-2.630692D-01
MO Center= -4.6D-02, -5.9D-01, 9.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.168447 17 H s 125 0.158402 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.443866D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.240976 9 O px 243 0.210816 9 O px
235 0.166247 9 O px 268 -0.159461 10 C px
477 0.158349 20 H s
Vector 45 Occ=2.000000D+00 E=-2.347304D-01
MO Center= -9.6D-01, -8.5D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.185057 7 O py 184 -0.177902 7 O s
457 0.153706 18 H s
Vector 46 Occ=2.000000D+00 E=-2.181410D-01
MO Center= -3.5D-01, 8.5D-02, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.143690 12 C px
Vector 47 Occ=2.000000D+00 E=-2.027616D-01
MO Center= -5.7D-01, 7.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.239543 15 O px 398 0.215714 15 O px
423 -0.187407 16 O px 427 -0.170711 16 O px
390 0.165230 15 O px 425 0.159724 16 O pz
396 0.152777 15 O pz
Vector 48 Occ=2.000000D+00 E=-1.982958D-01
MO Center= -3.6D-01, 7.2D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.235561 16 O px 372 0.232025 14 N s
427 -0.215651 16 O px 307 0.194517 11 C pz
394 0.188394 15 O px 398 0.174361 15 O px
419 -0.162270 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948310D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.241138 3 O px 69 0.220284 3 O px
7 -0.202307 1 O px 11 -0.184876 1 O px
9 0.178965 1 O pz 61 0.165937 3 O px
13 0.161015 1 O pz 67 -0.154117 3 O pz
8 0.151906 1 O py
Vector 50 Occ=2.000000D+00 E=-1.923074D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.194003 3 O pz 7 0.187154 1 O px
71 0.185916 3 O pz 11 0.169251 1 O px
43 0.165394 2 N s 65 0.154472 3 O px
Vector 51 Occ=2.000000D+00 E=-1.814079D-01
MO Center= -5.5D-01, 5.2D-01, -1.5D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.252682 15 O pz 424 0.248620 16 O py
400 0.238563 15 O pz 428 0.222396 16 O py
392 0.174667 15 O pz 420 0.173981 16 O py
Vector 52 Occ=2.000000D+00 E=-1.740803D-01
MO Center= -1.3D+00, -8.9D-01, -3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.199709 8 C py 162 0.194925 6 C pz
183 0.192442 7 O pz 187 0.180828 7 O pz
241 0.164611 9 O pz 181 0.157396 7 O px
245 0.155879 9 O pz 240 -0.153649 9 O py
132 0.152169 5 C py 244 -0.152345 9 O py
Vector 53 Occ=2.000000D+00 E=-1.716774D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.259155 1 O py 67 -0.259398 3 O pz
71 -0.237947 3 O pz 12 0.235304 1 O py
131 -0.183081 5 C px 4 0.181131 1 O py
63 -0.180483 3 O pz 7 0.178797 1 O px
11 0.172438 1 O px 65 -0.156517 3 O px
Vector 54 Occ=2.000000D+00 E=-1.448515D-01
MO Center= -1.4D+00, -1.2D+00, 3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.244138 7 O pz 187 0.239477 7 O pz
241 -0.201050 9 O pz 245 -0.200537 9 O pz
179 0.170168 7 O pz 244 0.150572 9 O py
Vector 55 Occ=2.000000D+00 E=-1.307959D-01
MO Center= -1.4D-01, -4.8D-02, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.177449 11 C px
Vector 56 Occ=2.000000D+00 E=-4.877627D-02
MO Center= -2.1D-01, -3.7D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.183562 12 C px 210 0.179953 8 C px
214 0.179952 8 C px 326 -0.177942 12 C px
219 -0.158363 8 C py
Vector 57 Occ=0.000000D+00 E= 3.343722D-02
MO Center= 1.6D+00, 8.7D-01, 1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.273313 8 C pz 40 0.257719 2 N px
161 -0.234221 6 C py 36 0.221856 2 N px
42 -0.201235 2 N pz 307 0.197371 11 C pz
38 -0.171953 2 N pz 69 -0.172573 3 O px
41 -0.168671 2 N py 11 -0.167343 1 O px
Vector 58 Occ=0.000000D+00 E= 3.627114D-02
MO Center= -5.3D-01, 6.1D-01, -1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.380876 14 N px 365 0.324474 14 N px
427 -0.253421 16 O px 398 -0.249636 15 O px
275 0.240717 10 C s 271 0.221594 10 C s
423 -0.222482 16 O px 394 -0.219679 15 O px
373 0.217562 14 N px 361 0.216349 14 N px
Vector 59 Occ=0.000000D+00 E= 8.275920D-02
MO Center= -7.2D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.258441 10 C s 479 -2.069027 20 H s
220 1.709919 8 C pz 489 -1.697501 21 H s
219 1.308597 8 C py 499 -1.259048 22 H s
161 -1.124380 6 C py 459 -1.052000 18 H s
271 0.906213 10 C s 246 -0.836422 9 O s
Vector 60 Occ=0.000000D+00 E= 1.035538D-01
MO Center= -3.3D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.707266 17 H s 133 -2.676036 5 C pz
479 -2.365494 20 H s 459 2.241682 18 H s
131 -2.023039 5 C px 275 1.880646 10 C s
102 1.783814 4 C px 161 1.775017 6 C py
43 -1.436004 2 N s 217 -1.435400 8 C s
Vector 61 Occ=0.000000D+00 E= 1.102125D-01
MO Center= -1.4D+00, -4.6D-01, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.931472 13 H s 161 2.791436 6 C py
479 -2.323940 20 H s 335 2.294305 12 C py
459 2.300933 18 H s 489 2.163645 21 H s
469 -1.819646 19 H s 133 -1.361062 5 C pz
449 1.255571 17 H s 131 -1.084696 5 C px
Vector 62 Occ=0.000000D+00 E= 1.168807D-01
MO Center= -3.0D-01, -2.1D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.343472 10 C s 459 3.646402 18 H s
499 -3.409195 22 H s 219 3.326163 8 C py
479 3.317867 20 H s 352 -3.292378 13 H s
335 3.269714 12 C py 217 -2.898236 8 C s
489 -2.349628 21 H s 103 -2.255403 4 C py
Vector 63 Occ=0.000000D+00 E= 1.278252D-01
MO Center= -4.9D-01, 2.4D-01, 1.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.419231 13 H s 335 -3.320375 12 C py
275 3.018120 10 C s 220 2.893796 8 C pz
479 2.617305 20 H s 307 -2.524964 11 C pz
489 -2.213427 21 H s 469 -2.001229 19 H s
449 1.970216 17 H s 333 -1.940628 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300599D-01
MO Center= 6.2D-01, -1.7D+00, 1.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.628882 17 H s 133 -5.417447 5 C pz
459 -4.662633 18 H s 131 -4.614964 5 C px
352 -4.158334 13 H s 161 -4.064976 6 C py
335 3.581806 12 C py 219 2.899350 8 C py
217 -2.139800 8 C s 104 2.094573 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.376796D-01
MO Center= 1.9D-01, -7.8D-01, -8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 2.987975 18 H s 499 2.802034 22 H s
489 -2.477403 21 H s 352 -2.146360 13 H s
161 1.780176 6 C py 335 1.586613 12 C py
278 1.129011 10 C pz 449 -0.974108 17 H s
131 0.952906 5 C px 220 0.905018 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.410839D-01
MO Center= -2.8D-01, -1.1D+00, -9.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.345601 18 H s 161 3.369022 6 C py
499 2.517165 22 H s 104 -2.462714 4 C pz
307 -2.372158 11 C pz 489 -1.986661 21 H s
372 -1.731148 14 N s 275 1.701991 10 C s
479 -1.444351 20 H s 219 -1.317880 8 C py
Vector 67 Occ=0.000000D+00 E= 1.478679D-01
MO Center= -4.0D-02, -2.0D+00, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.167556 18 H s 219 4.786388 8 C py
43 -4.159310 2 N s 104 3.403105 4 C pz
275 3.320118 10 C s 130 3.210274 5 C s
217 -3.194873 8 C s 489 3.198285 21 H s
131 -3.088803 5 C px 277 2.924420 10 C py
Vector 68 Occ=0.000000D+00 E= 1.632469D-01
MO Center= 3.0D-01, 4.9D-02, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.541839 2 N s 459 -4.899816 18 H s
102 -4.331258 4 C px 104 -4.252649 4 C pz
161 -3.832206 6 C py 449 3.595093 17 H s
307 -3.490230 11 C pz 489 3.114675 21 H s
499 -2.290180 22 H s 372 -2.154603 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800609D-01
MO Center= -9.3D-02, -1.7D+00, 4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.879607 18 H s 449 -3.160961 17 H s
160 2.960313 6 C px 131 2.939690 5 C px
489 -2.684151 21 H s 161 2.662101 6 C py
479 2.611937 20 H s 276 2.296451 10 C px
499 -2.239157 22 H s 133 2.051858 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.810060D-01
MO Center= -1.3D-01, -9.0D-01, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.440750 14 N s 307 4.177165 11 C pz
161 -3.749811 6 C py 479 -2.749920 20 H s
489 2.677333 21 H s 278 -2.063662 10 C pz
306 -2.013546 11 C py 430 -2.017242 16 O s
188 1.983545 7 O s 276 -1.925117 10 C px
Vector 71 Occ=0.000000D+00 E= 1.869767D-01
MO Center= -2.5D-02, 1.8D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.088014 11 C pz 372 5.417442 14 N s
217 -4.720630 8 C s 459 -4.431552 18 H s
161 -4.243511 6 C py 103 -3.876430 4 C py
352 3.751802 13 H s 304 -3.262285 11 C s
159 -3.031930 6 C s 219 2.864039 8 C py
Vector 72 Occ=0.000000D+00 E= 1.904682D-01
MO Center= -3.0D-01, -1.2D+00, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.608482 10 C s 161 -5.846267 6 C py
459 -5.278023 18 H s 220 4.873059 8 C pz
219 3.924783 8 C py 278 2.548988 10 C pz
102 -2.506559 4 C px 306 -2.462961 11 C py
132 2.412722 5 C py 130 -2.326769 5 C s
Vector 73 Occ=0.000000D+00 E= 1.975194D-01
MO Center= -7.0D-01, 6.6D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.956171 2 N s 275 -4.449071 10 C s
372 4.337335 14 N s 220 -4.159177 8 C pz
307 4.119568 11 C pz 72 -2.756131 3 O s
102 -2.588353 4 C px 217 -2.551072 8 C s
103 -2.484889 4 C py 334 2.202043 12 C px
Vector 74 Occ=0.000000D+00 E= 2.003683D-01
MO Center= -9.4D-01, -6.7D-01, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.133185 8 C pz 275 7.589979 10 C s
277 3.837948 10 C py 459 -3.730245 18 H s
131 3.698903 5 C px 219 3.549639 8 C py
499 -3.266628 22 H s 162 2.922518 6 C pz
489 2.795697 21 H s 161 -2.502369 6 C py
Vector 75 Occ=0.000000D+00 E= 2.010641D-01
MO Center= -2.6D-01, -2.7D+00, 2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.159758 10 C s 161 -6.667711 6 C py
43 5.377976 2 N s 219 5.303132 8 C py
459 -5.156487 18 H s 103 -4.139860 4 C py
489 -3.723513 21 H s 217 -3.662915 8 C s
102 -3.579813 4 C px 130 3.568740 5 C s
Vector 76 Occ=0.000000D+00 E= 2.104353D-01
MO Center= -4.7D-01, -1.3D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.034527 6 C pz 217 6.918801 8 C s
131 4.540883 5 C px 459 -4.222075 18 H s
159 3.731507 6 C s 275 -3.688029 10 C s
306 -3.701359 11 C py 132 3.022607 5 C py
336 -2.878169 12 C pz 102 -2.752965 4 C px
Vector 77 Occ=0.000000D+00 E= 2.149694D-01
MO Center= -5.5D-01, -1.9D+00, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.167562 10 C s 372 -6.243911 14 N s
307 -5.532890 11 C pz 479 -5.104667 20 H s
161 4.666433 6 C py 401 4.204198 15 O s
217 3.872451 8 C s 220 3.866918 8 C pz
219 -3.674386 8 C py 132 3.599711 5 C py
Vector 78 Occ=0.000000D+00 E= 2.193435D-01
MO Center= -1.2D-01, -1.2D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.586474 10 C s 401 -4.534589 15 O s
132 3.447756 5 C py 499 -3.464720 22 H s
334 -3.251640 12 C px 102 3.042831 4 C px
374 2.830186 14 N py 305 2.584365 11 C px
489 -2.542330 21 H s 162 2.472855 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.221259D-01
MO Center= -5.4D-01, -5.4D-01, 4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.869367 14 N s 307 7.476973 11 C pz
43 -7.087981 2 N s 104 6.930781 4 C pz
160 -5.747232 6 C px 219 -5.370554 8 C py
220 -5.383925 8 C pz 275 -4.061296 10 C s
336 -3.478081 12 C pz 401 -3.295012 15 O s
Vector 80 Occ=0.000000D+00 E= 2.289089D-01
MO Center= 3.6D-01, -6.6D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.533408 8 C py 275 10.228440 10 C s
217 -9.913191 8 C s 131 -8.082342 5 C px
335 7.891160 12 C py 162 -6.667140 6 C pz
103 -6.595758 4 C py 305 6.625876 11 C px
133 -5.796885 5 C pz 352 -5.631507 13 H s
Vector 81 Occ=0.000000D+00 E= 2.333491D-01
MO Center= 1.4D-01, -7.9D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.358128 10 C s 217 7.971839 8 C s
132 7.169107 5 C py 220 6.527596 8 C pz
131 5.905261 5 C px 104 -5.813201 4 C pz
219 -5.759173 8 C py 130 -5.159378 5 C s
305 -5.118808 11 C px 159 5.064877 6 C s
Vector 82 Occ=0.000000D+00 E= 2.392019D-01
MO Center= 3.1D-01, 5.4D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.416804 2 N s 220 5.957167 8 C pz
102 -5.316781 4 C px 131 5.150393 5 C px
335 -4.543476 12 C py 352 3.888481 13 H s
161 3.407877 6 C py 101 -3.385885 4 C s
130 -3.205643 5 C s 72 -3.169084 3 O s
Vector 83 Occ=0.000000D+00 E= 2.406863D-01
MO Center= -6.6D-02, 3.3D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.762632 2 N s 335 8.295497 12 C py
352 -7.311267 13 H s 218 6.362603 8 C px
161 4.218593 6 C py 305 -4.026174 11 C px
104 -3.728161 4 C pz 334 3.267522 12 C px
72 -3.168358 3 O s 499 3.001886 22 H s
Vector 84 Occ=0.000000D+00 E= 2.440827D-01
MO Center= -1.5D-01, -1.1D+00, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.897288 10 C s 449 6.479713 17 H s
217 -6.151004 8 C s 459 -5.833393 18 H s
161 -4.946376 6 C py 103 -4.630153 4 C py
306 4.367872 11 C py 131 -4.319371 5 C px
133 -4.272299 5 C pz 219 4.213934 8 C py
Vector 85 Occ=0.000000D+00 E= 2.511237D-01
MO Center= -8.5D-01, -7.2D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.637122 6 C pz 160 8.158686 6 C px
130 -7.229049 5 C s 335 -5.835933 12 C py
219 -5.766842 8 C py 103 5.589955 4 C py
217 5.535293 8 C s 131 5.184559 5 C px
218 -4.880341 8 C px 430 4.870797 16 O s
Vector 86 Occ=0.000000D+00 E= 2.532099D-01
MO Center= 1.8D-01, -1.8D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.914440 5 C pz 449 -10.003537 17 H s
459 8.218994 18 H s 43 6.876383 2 N s
104 -5.986263 4 C pz 131 5.862590 5 C px
161 5.824963 6 C py 275 5.793207 10 C s
220 3.196106 8 C pz 336 3.061083 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.588419D-01
MO Center= 4.2D-02, -4.2D-01, 9.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.125149 6 C pz 131 9.802818 5 C px
220 9.366280 8 C pz 217 9.250634 8 C s
130 -6.841056 5 C s 459 -6.633636 18 H s
159 6.594043 6 C s 104 -6.169405 4 C pz
103 5.931642 4 C py 101 -5.753693 4 C s
Vector 88 Occ=0.000000D+00 E= 2.679063D-01
MO Center= -4.4D-01, -1.2D-01, -7.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.476355 14 N s 305 8.264732 11 C px
102 7.932690 4 C px 218 -6.752312 8 C px
131 -6.194375 5 C px 334 -5.563360 12 C px
161 3.938153 6 C py 307 3.746856 11 C pz
430 -3.745022 16 O s 160 3.506579 6 C px
Vector 89 Occ=0.000000D+00 E= 2.685105D-01
MO Center= -2.2D-01, -4.5D-01, -3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.572027 6 C pz 131 8.648277 5 C px
160 7.361173 6 C px 130 -6.940889 5 C s
217 6.824281 8 C s 132 6.732087 5 C py
489 -5.832664 21 H s 101 -5.602778 4 C s
430 -5.192212 16 O s 305 -5.064165 11 C px
Vector 90 Occ=0.000000D+00 E= 2.763131D-01
MO Center= -1.9D-01, -4.6D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.063589 6 C pz 336 -8.131475 12 C pz
307 6.754857 11 C pz 131 6.435161 5 C px
217 4.852742 8 C s 133 -4.134398 5 C pz
132 4.068797 5 C py 352 -3.761418 13 H s
459 -3.593714 18 H s 219 -3.424991 8 C py
Vector 91 Occ=0.000000D+00 E= 2.829168D-01
MO Center= 1.5D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -8.287719 4 C pz 43 7.545308 2 N s
14 -6.789228 1 O s 161 5.043111 6 C py
46 5.007061 2 N pz 307 -4.968801 11 C pz
45 -4.781655 2 N py 336 4.741321 12 C pz
133 4.612252 5 C pz 334 3.962531 12 C px
Vector 92 Occ=0.000000D+00 E= 2.864566D-01
MO Center= 3.9D-01, -4.0D-02, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.736792 8 C pz 307 -16.709288 11 C pz
372 -16.571334 14 N s 217 16.329703 8 C s
132 16.080331 5 C py 131 15.872270 5 C px
162 14.151759 6 C pz 160 12.663506 6 C px
101 -10.789744 4 C s 159 10.088333 6 C s
Vector 93 Occ=0.000000D+00 E= 2.877594D-01
MO Center= -1.4D-01, 1.5D-01, 9.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.010965 8 C s 131 16.262376 5 C px
132 14.592084 5 C py 162 14.561148 6 C pz
104 -14.033679 4 C pz 130 -13.974552 5 C s
160 13.921586 6 C px 220 12.379380 8 C pz
101 -11.476777 4 C s 219 -10.795826 8 C py
Vector 94 Occ=0.000000D+00 E= 2.910767D-01
MO Center= 3.0D-01, 1.6D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.546751 2 N s 102 -8.103470 4 C px
161 -7.853812 6 C py 219 7.639075 8 C py
306 -7.304085 11 C py 372 6.201178 14 N s
104 -5.564138 4 C pz 335 5.264132 12 C py
459 -5.043398 18 H s 374 4.899011 14 N py
Vector 95 Occ=0.000000D+00 E= 2.948715D-01
MO Center= -3.0D-01, -1.0D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.612236 11 C pz 103 -11.243250 4 C py
220 -10.042683 8 C pz 217 -9.518919 8 C s
161 -9.393099 6 C py 219 9.086961 8 C py
372 8.951505 14 N s 104 7.286214 4 C pz
131 -6.911436 5 C px 162 -6.581715 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.016472D-01
MO Center= 8.2D-02, -1.6D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.937356 2 N s 220 -10.814739 8 C pz
102 -8.467693 4 C px 219 -7.859044 8 C py
372 -7.323293 14 N s 306 7.165643 11 C py
275 -7.044839 10 C s 14 -6.912632 1 O s
104 -6.387192 4 C pz 217 -6.391579 8 C s
Vector 97 Occ=0.000000D+00 E= 3.069883D-01
MO Center= -1.8D-01, -8.8D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.094055 5 C px 162 12.002918 6 C pz
219 -11.172597 8 C py 372 11.005118 14 N s
217 9.809784 8 C s 307 9.312158 11 C pz
130 -8.761324 5 C s 43 8.578478 2 N s
336 -7.955614 12 C pz 101 -7.187718 4 C s
Vector 98 Occ=0.000000D+00 E= 3.132352D-01
MO Center= 3.3D-01, -5.3D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.909597 8 C py 307 9.394538 11 C pz
372 9.269698 14 N s 161 -6.195383 6 C py
306 -6.019944 11 C py 275 5.899981 10 C s
217 -4.620055 8 C s 159 -4.565027 6 C s
401 -4.230326 15 O s 305 4.125106 11 C px
Vector 99 Occ=0.000000D+00 E= 3.239372D-01
MO Center= 3.9D-01, 1.8D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.878018 2 N s 162 6.631543 6 C pz
104 -6.302775 4 C pz 130 -5.160826 5 C s
132 4.685318 5 C py 220 4.649711 8 C pz
160 4.476368 6 C px 217 4.246912 8 C s
101 -3.985518 4 C s 97 -3.925889 4 C s
Vector 100 Occ=0.000000D+00 E= 3.310854D-01
MO Center= -5.8D-01, -7.3D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.670788 10 C s 219 9.539595 8 C py
307 -9.489563 11 C pz 220 7.754547 8 C pz
372 -7.463590 14 N s 336 6.957289 12 C pz
162 -5.766600 6 C pz 217 -5.009893 8 C s
430 4.846591 16 O s 160 -4.708297 6 C px
Vector 101 Occ=0.000000D+00 E= 3.360144D-01
MO Center= 4.6D-01, -1.8D-01, 8.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.031562 8 C s 43 -15.829251 2 N s
219 -15.873707 8 C py 103 14.035951 4 C py
162 12.200440 6 C pz 131 11.097974 5 C px
160 11.147314 6 C px 372 10.216070 14 N s
130 -9.682005 5 C s 102 8.775765 4 C px
Vector 102 Occ=0.000000D+00 E= 3.391824D-01
MO Center= 4.2D-01, 1.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.241791 8 C s 219 -12.055287 8 C py
131 11.305171 5 C px 162 10.965012 6 C pz
104 -10.394977 4 C pz 130 -8.608293 5 C s
160 8.141042 6 C px 220 8.015851 8 C pz
101 -7.685646 4 C s 132 7.660194 5 C py
Vector 103 Occ=0.000000D+00 E= 3.450726D-01
MO Center= -6.4D-01, -3.5D-02, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.939084 14 N s 43 6.072427 2 N s
401 -5.757911 15 O s 307 5.554285 11 C pz
132 -4.128506 5 C py 159 -3.712419 6 C s
304 -3.718523 11 C s 374 3.535419 14 N py
217 -3.441898 8 C s 213 -3.073306 8 C s
Vector 104 Occ=0.000000D+00 E= 3.532276D-01
MO Center= -4.2D-01, -3.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.355514 10 C s 307 -8.458319 11 C pz
220 8.015095 8 C pz 104 -7.327163 4 C pz
336 5.882905 12 C pz 43 4.925791 2 N s
133 4.355838 5 C pz 306 4.320374 11 C py
162 -3.423404 6 C pz 305 -3.380348 11 C px
Vector 105 Occ=0.000000D+00 E= 3.627239D-01
MO Center= -2.8D-01, -5.6D-02, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.181253 8 C pz 275 12.435500 10 C s
131 10.298820 5 C px 307 -9.329233 11 C pz
101 -9.260235 4 C s 130 -9.302512 5 C s
132 9.140078 5 C py 162 8.570958 6 C pz
160 8.403216 6 C px 217 7.640864 8 C s
Vector 106 Occ=0.000000D+00 E= 3.690253D-01
MO Center= -1.6D-01, -2.2D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.616260 5 C px 217 9.702274 8 C s
220 8.015523 8 C pz 132 7.107470 5 C py
101 -6.843760 4 C s 130 -6.727132 5 C s
162 6.485527 6 C pz 104 -6.284036 4 C pz
305 -6.288563 11 C px 103 5.851945 4 C py
Vector 107 Occ=0.000000D+00 E= 3.712804D-01
MO Center= -6.6D-02, 5.6D-02, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.716910 14 N s 217 -7.915695 8 C s
220 -7.721941 8 C pz 307 6.934000 11 C pz
132 -6.514428 5 C py 131 -6.461895 5 C px
336 6.004846 12 C pz 162 -5.882556 6 C pz
159 -5.675145 6 C s 275 -5.282589 10 C s
Vector 108 Occ=0.000000D+00 E= 3.773979D-01
MO Center= 2.5D-01, 4.3D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.599674 12 C pz 307 -6.513560 11 C pz
374 4.862238 14 N py 219 4.584067 8 C py
103 -4.394246 4 C py 334 4.302370 12 C px
104 -4.063069 4 C pz 132 3.842512 5 C py
161 -3.400769 6 C py 430 3.365718 16 O s
Vector 109 Occ=0.000000D+00 E= 3.821671D-01
MO Center= 5.4D-01, -3.7D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 17.907617 5 C px 220 14.454054 8 C pz
217 13.922084 8 C s 162 11.367192 6 C pz
132 10.376443 5 C py 160 9.138136 6 C px
306 -9.013852 11 C py 130 -8.701478 5 C s
133 8.744487 5 C pz 101 -8.536356 4 C s
Vector 110 Occ=0.000000D+00 E= 3.858770D-01
MO Center= -3.3D-01, -1.1D-01, -9.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.729700 5 C px 336 -8.375836 12 C pz
275 -8.208367 10 C s 217 7.508883 8 C s
130 -7.447339 5 C s 162 6.940547 6 C pz
220 6.816849 8 C pz 218 -6.608024 8 C px
160 6.572415 6 C px 334 -5.994264 12 C px
Vector 111 Occ=0.000000D+00 E= 3.930167D-01
MO Center= -7.3D-02, -5.7D-01, 5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.335332 10 C s 217 -10.011987 8 C s
219 9.846596 8 C py 132 -7.617483 5 C py
162 -6.147883 6 C pz 131 -6.044931 5 C px
130 5.863338 5 C s 305 5.357793 11 C px
159 -5.268046 6 C s 101 5.194960 4 C s
Vector 112 Occ=0.000000D+00 E= 3.955254D-01
MO Center= 2.5D-01, 2.7D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.704866 8 C py 161 -9.546024 6 C py
130 7.810669 5 C s 104 6.295783 4 C pz
101 6.214868 4 C s 103 -6.071890 4 C py
43 -5.932045 2 N s 220 -5.629177 8 C pz
155 5.362764 6 C s 217 -5.388485 8 C s
Vector 113 Occ=0.000000D+00 E= 3.965587D-01
MO Center= 2.8D-01, 4.0D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.126180 10 C s 220 11.978426 8 C pz
130 -6.626565 5 C s 104 -6.543413 4 C pz
307 -6.401797 11 C pz 132 5.432535 5 C py
101 -5.265611 4 C s 162 5.207960 6 C pz
219 5.059667 8 C py 335 5.018420 12 C py
Vector 114 Occ=0.000000D+00 E= 4.017224D-01
MO Center= -2.3D-01, -8.9D-02, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.647415 10 C s 220 12.774417 8 C pz
130 -9.445680 5 C s 335 -9.420973 12 C py
162 9.166316 6 C pz 218 -8.962732 8 C px
160 8.061596 6 C px 161 -7.698260 6 C py
334 -7.729889 12 C px 132 7.623003 5 C py
Vector 115 Occ=0.000000D+00 E= 4.155588D-01
MO Center= -7.8D-01, -5.7D-01, -3.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.753250 11 C pz 220 14.858264 8 C pz
217 12.371539 8 C s 103 11.149690 4 C py
104 -9.809134 4 C pz 162 9.593109 6 C pz
130 -9.357494 5 C s 372 -9.349511 14 N s
160 8.976876 6 C px 101 -8.438295 4 C s
Vector 116 Occ=0.000000D+00 E= 4.184315D-01
MO Center= 2.4D-01, 9.3D-02, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -5.687693 12 C pz 335 5.626935 12 C py
133 -4.690854 5 C pz 275 4.593169 10 C s
104 4.552889 4 C pz 161 -4.455606 6 C py
155 4.037800 6 C s 352 -4.024304 13 H s
305 3.702088 11 C px 307 3.625236 11 C pz
Vector 117 Occ=0.000000D+00 E= 4.211534D-01
MO Center= -5.1D-01, -3.8D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 12.102933 6 C py 307 -9.736436 11 C pz
459 8.586526 18 H s 220 6.003444 8 C pz
305 5.739029 11 C px 275 5.564127 10 C s
306 5.116767 11 C py 46 -4.685005 2 N pz
372 -4.598997 14 N s 217 -4.450986 8 C s
Vector 118 Occ=0.000000D+00 E= 4.242813D-01
MO Center= -5.1D-01, -4.1D-01, -5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.763230 4 C py 220 7.330289 8 C pz
45 -6.833679 2 N py 217 6.454799 8 C s
307 -6.145199 11 C pz 372 -5.767944 14 N s
161 5.586135 6 C py 335 -5.486829 12 C py
72 4.891435 3 O s 133 4.900382 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.338742D-01
MO Center= -2.2D-01, -3.3D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.565897 14 N py 133 7.254354 5 C pz
430 6.639189 16 O s 104 -6.400971 4 C pz
131 6.114601 5 C px 217 6.009060 8 C s
219 -5.890279 8 C py 401 -5.918025 15 O s
449 -5.789421 17 H s 161 5.625037 6 C py
Vector 120 Occ=0.000000D+00 E= 4.390980D-01
MO Center= 1.4D-01, -3.3D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.952153 5 C py 220 9.713284 8 C pz
217 7.326408 8 C s 162 6.335749 6 C pz
160 6.184419 6 C px 102 5.326957 4 C px
449 5.229897 17 H s 130 -5.122798 5 C s
335 4.731524 12 C py 336 -4.735110 12 C pz
Vector 121 Occ=0.000000D+00 E= 4.417980D-01
MO Center= 7.6D-02, 4.2D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.361369 14 N s 132 6.216150 5 C py
162 5.780263 6 C pz 220 5.622156 8 C pz
373 5.622958 14 N px 306 -4.515225 11 C py
160 4.484872 6 C px 305 -4.436980 11 C px
46 -4.294708 2 N pz 131 4.172820 5 C px
Vector 122 Occ=0.000000D+00 E= 4.448603D-01
MO Center= -4.0D-01, 2.1D-01, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.303352 8 C py 104 8.222771 4 C pz
335 8.249030 12 C py 131 -7.473749 5 C px
162 -7.056985 6 C pz 132 -6.980190 5 C py
306 -6.823421 11 C py 374 5.020017 14 N py
217 -4.818175 8 C s 46 -4.740284 2 N pz
Vector 123 Occ=0.000000D+00 E= 4.516175D-01
MO Center= 1.9D-01, -2.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.437792 4 C pz 336 -7.390074 12 C pz
220 -7.177240 8 C pz 133 -6.971926 5 C pz
374 6.612603 14 N py 219 5.638510 8 C py
306 -5.536044 11 C py 46 -4.993248 2 N pz
372 -5.012894 14 N s 305 4.546022 11 C px
Vector 124 Occ=0.000000D+00 E= 4.523293D-01
MO Center= -1.1D+00, -9.3D-02, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.166605 10 C s 218 8.348448 8 C px
220 -7.182344 8 C pz 160 -6.968118 6 C px
372 -6.442244 14 N s 375 6.158055 14 N pz
430 5.581784 16 O s 307 -5.205375 11 C pz
130 4.766430 5 C s 305 -4.183420 11 C px
Vector 125 Occ=0.000000D+00 E= 4.592466D-01
MO Center= -1.4D+00, -3.9D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.742128 8 C pz 307 -9.726095 11 C pz
159 4.807681 6 C s 335 4.577914 12 C py
275 4.536666 10 C s 300 -4.539276 11 C s
218 -4.344289 8 C px 188 -3.970838 7 O s
248 -3.958611 9 O py 374 -3.894037 14 N py
Vector 126 Occ=0.000000D+00 E= 4.656647D-01
MO Center= -8.5D-01, -2.1D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.149376 6 C pz 131 10.314294 5 C px
217 10.155423 8 C s 219 -7.399227 8 C py
103 6.435721 4 C py 372 6.031589 14 N s
43 -5.963235 2 N s 159 5.968167 6 C s
220 5.431600 8 C pz 430 -5.063150 16 O s
Vector 127 Occ=0.000000D+00 E= 4.661001D-01
MO Center= 2.2D-01, -2.4D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.821807 8 C s 103 13.701173 4 C py
220 13.452294 8 C pz 219 -11.276919 8 C py
131 10.611842 5 C px 130 -9.981237 5 C s
101 -8.656951 4 C s 45 -8.412886 2 N py
159 8.430496 6 C s 162 7.500521 6 C pz
Vector 128 Occ=0.000000D+00 E= 4.741327D-01
MO Center= -1.9D-01, -4.8D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.091396 2 N s 131 8.775942 5 C px
162 7.985200 6 C pz 336 -7.698275 12 C pz
307 6.097317 11 C pz 217 6.039732 8 C s
72 -5.813837 3 O s 219 -5.396646 8 C py
449 -5.088363 17 H s 133 4.687770 5 C pz
Vector 129 Occ=0.000000D+00 E= 4.781557D-01
MO Center= -2.0D-01, 2.9D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.780148 14 N s 375 6.085911 14 N pz
401 -5.927025 15 O s 336 4.826328 12 C pz
300 -4.255229 11 C s 271 -3.807059 10 C s
162 3.599448 6 C pz 219 -3.584827 8 C py
218 -3.356938 8 C px 188 -3.195733 7 O s
Vector 130 Occ=0.000000D+00 E= 4.798713D-01
MO Center= 2.2D-01, 1.4D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.590166 8 C pz 131 13.686716 5 C px
104 -11.990783 4 C pz 217 11.834384 8 C s
307 -9.872887 11 C pz 132 8.898062 5 C py
101 -8.799005 4 C s 130 -8.638014 5 C s
306 -7.481756 11 C py 159 7.254144 6 C s
Vector 131 Occ=0.000000D+00 E= 4.847160D-01
MO Center= 3.0D-02, -1.1D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.568322 14 N s 43 7.895793 2 N s
430 -6.588005 16 O s 161 5.442241 6 C py
14 -4.677179 1 O s 335 4.517505 12 C py
307 4.312566 11 C pz 155 -4.268422 6 C s
220 -4.288220 8 C pz 401 -4.022265 15 O s
Vector 132 Occ=0.000000D+00 E= 4.935802D-01
MO Center= -2.0D-03, -3.9D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.013765 6 C px 131 14.225018 5 C px
217 12.508271 8 C s 132 11.060457 5 C py
133 10.758363 5 C pz 220 10.249846 8 C pz
101 -9.423086 4 C s 130 -9.129303 5 C s
162 8.471742 6 C pz 334 -8.205043 12 C px
Vector 133 Occ=0.000000D+00 E= 4.981943D-01
MO Center= -6.4D-01, -5.8D-02, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.887634 14 N s 217 -11.709040 8 C s
162 -11.625383 6 C pz 160 -10.174036 6 C px
132 -9.629460 5 C py 220 -9.646699 8 C pz
218 9.343986 8 C px 307 7.437852 11 C pz
430 -7.464500 16 O s 188 7.239734 7 O s
Vector 134 Occ=0.000000D+00 E= 5.043659D-01
MO Center= -7.1D-02, 7.5D-02, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.554248 14 N s 43 10.787805 2 N s
131 -9.737265 5 C px 217 -9.775227 8 C s
103 -8.854914 4 C py 160 -8.333186 6 C px
72 -7.505785 3 O s 130 7.216028 5 C s
132 -6.913726 5 C py 430 -6.680257 16 O s
center of mass
--------------
x = -0.10236726 y = -0.07323136 z = 0.03780871
moments of inertia (a.u.)
------------------
4239.341869082887 -845.911441812648 -1137.118779667210
-845.911441812648 4214.602770468843 -244.778219743080
-1137.118779667210 -244.778219743080 2943.367858507906
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.059346 7.285061 7.285061 -14.510776
1 0 1 0 -0.954012 8.603083 8.603083 -18.160178
1 0 0 1 -0.644951 -1.716894 -1.716894 2.788836
2 2 0 0 -83.423780 -415.639152 -415.639152 747.854524
2 1 1 0 -8.225600 -225.068608 -225.068608 441.911615
2 1 0 1 -9.275691 -290.534371 -290.534371 571.793051
2 0 2 0 -73.946255 -443.875244 -443.875244 813.804233
2 0 1 1 3.301500 -70.451805 -70.451805 144.205110
2 0 0 2 -90.739128 -757.121582 -757.121582 1423.504035
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.300607 0.763009 5.796994 0.000049 0.000127 0.000053
2 N 3.553457 1.878587 3.892892 0.000029 -0.000107 0.000203
3 O 4.406201 3.944883 3.232960 0.000026 -0.000169 0.000072
4 C 1.572188 0.699263 2.352227 0.000038 0.000910 -0.000373
5 C 0.608703 -1.610659 3.107463 -0.000611 -0.000751 0.000078
6 C -1.676011 -2.617196 1.865093 0.000065 0.000963 0.000402
7 O -4.076964 -1.933935 3.225748 0.000540 -0.000770 -0.000419
8 C -1.727270 -1.819859 -0.823639 -0.001488 0.000445 0.000198
9 O -3.114188 -3.292009 -2.472720 0.000006 0.000136 0.000278
10 C -1.708156 -5.207927 -3.744349 0.000395 0.000041 -0.000528
11 C -0.679922 0.486550 -1.496410 0.000424 -0.000453 -0.000001
12 C 0.861824 1.916258 0.121990 0.001030 -0.000157 -0.000244
13 H 1.511477 3.769744 -0.378054 -0.000486 -0.000158 0.000331
14 N -1.106550 1.544030 -4.015914 0.000109 -0.000628 -0.000120
15 O -1.494267 3.833092 -4.185733 -0.000275 -0.000032 -0.000500
16 O -1.033297 0.128165 -5.856340 0.000173 0.000723 0.000675
17 H 1.425744 -2.587335 4.695202 0.000126 0.000061 -0.000153
18 H -1.770721 -4.671854 1.991913 0.000124 0.000005 0.000052
19 H -4.069001 -0.118693 3.358474 -0.000019 0.000251 -0.000058
20 H -3.061593 -6.277938 -4.868237 0.000024 -0.000184 0.000096
21 H -0.801237 -6.481582 -2.390379 -0.000079 -0.000179 -0.000020
22 H -0.286671 -4.375060 -4.980450 -0.000198 -0.000073 -0.000022
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.90 |
----------------------------------------
| WALL | 0.01 | 19.62 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -831.89947082 -4.4D-05 0.00097 0.00019 0.01427 0.05583 2793.8
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 1.23292 -0.00000
2 Stretch 2 3 1.23336 -0.00016
3 Stretch 2 4 1.46744 0.00019
4 Stretch 4 5 1.38341 0.00043
5 Stretch 4 12 1.39603 -0.00026
6 Stretch 5 6 1.47569 -0.00033
7 Stretch 5 17 1.07702 -0.00010
8 Stretch 6 7 1.50447 -0.00079
9 Stretch 6 8 1.48431 -0.00010
10 Stretch 6 18 1.09050 -0.00001
11 Stretch 7 19 0.96316 0.00025
12 Stretch 8 9 1.38096 0.00019
13 Stretch 8 11 1.38692 0.00003
14 Stretch 9 10 1.42630 0.00058
15 Stretch 10 20 1.08962 0.00003
16 Stretch 10 21 1.09451 0.00006
17 Stretch 10 22 1.08993 -0.00015
18 Stretch 11 12 1.40409 0.00030
19 Stretch 11 14 1.46346 -0.00003
20 Stretch 12 13 1.07248 -0.00038
21 Stretch 14 15 1.23185 0.00005
22 Stretch 14 16 1.22938 -0.00097
23 Bend 1 2 3 122.58592 -0.00009
24 Bend 1 2 4 118.65532 0.00008
25 Bend 2 4 5 118.59283 -0.00012
26 Bend 2 4 12 117.76738 0.00026
27 Bend 3 2 4 118.75876 0.00000
28 Bend 4 5 6 119.48307 0.00010
29 Bend 4 5 17 120.09412 -0.00011
30 Bend 4 12 11 115.05789 -0.00007
31 Bend 4 12 13 122.96690 0.00002
32 Bend 5 4 12 123.54504 -0.00014
33 Bend 5 6 7 113.07493 0.00007
34 Bend 5 6 8 109.84184 0.00017
35 Bend 5 6 18 111.72253 -0.00010
36 Bend 6 5 17 120.21439 0.00001
37 Bend 6 7 19 105.71731 -0.00002
38 Bend 6 8 9 117.07098 0.00000
39 Bend 6 8 11 119.26905 -0.00009
40 Bend 7 6 8 112.02538 -0.00010
41 Bend 7 6 18 99.86647 -0.00003
42 Bend 8 6 18 109.97280 -0.00004
43 Bend 8 9 10 114.95394 0.00037
44 Bend 8 11 12 123.35365 0.00006
45 Bend 8 11 14 120.57782 -0.00017
46 Bend 9 8 11 123.13397 0.00010
47 Bend 9 10 20 106.49993 0.00002
48 Bend 9 10 21 110.95392 0.00005
49 Bend 9 10 22 110.83811 0.00003
50 Bend 11 12 13 121.90722 0.00005
51 Bend 11 14 15 117.91483 0.00038
52 Bend 11 14 16 118.93504 -0.00012
53 Bend 12 11 14 116.05816 0.00011
54 Bend 15 14 16 123.14431 -0.00026
55 Bend 20 10 21 108.99717 -0.00014
56 Bend 20 10 22 109.64540 -0.00002
57 Bend 21 10 22 109.83171 0.00005
58 Torsion 1 2 4 5 0.43568 -0.00004
59 Torsion 1 2 4 12 -176.15197 -0.00002
60 Torsion 2 4 5 6 169.21511 -0.00003
61 Torsion 2 4 5 17 -5.55115 -0.00005
62 Torsion 2 4 12 11 168.63895 0.00006
63 Torsion 2 4 12 13 -8.41137 -0.00009
64 Torsion 3 2 4 5 -179.58399 -0.00004
65 Torsion 3 2 4 12 3.82836 -0.00002
66 Torsion 4 5 6 7 -93.16775 -0.00004
67 Torsion 4 5 6 8 32.78270 0.00001
68 Torsion 4 5 6 18 155.10310 0.00002
69 Torsion 4 12 11 8 8.57181 -0.00002
70 Torsion 4 12 11 14 -170.25993 -0.00001
71 Torsion 5 4 12 11 -7.76590 0.00008
72 Torsion 5 4 12 13 175.18379 -0.00007
73 Torsion 5 6 7 19 55.45170 0.00012
74 Torsion 5 6 8 9 156.15572 -0.00004
75 Torsion 5 6 8 11 -31.89980 0.00009
76 Torsion 6 5 4 12 -14.40794 -0.00004
77 Torsion 6 8 9 10 -93.45493 -0.00006
78 Torsion 6 8 11 12 12.66228 -0.00011
79 Torsion 6 8 11 14 -168.55675 -0.00012
80 Torsion 7 6 5 17 81.59210 -0.00003
81 Torsion 7 6 8 9 -77.29939 0.00011
82 Torsion 7 6 8 11 94.64509 0.00023
83 Torsion 8 6 5 17 -152.45745 0.00003
84 Torsion 8 6 7 19 -69.32164 -0.00008
85 Torsion 8 9 10 20 176.36660 -0.00010
86 Torsion 8 9 10 21 57.87853 0.00002
87 Torsion 8 9 10 22 -64.42919 -0.00009
88 Torsion 8 11 12 13 -174.34337 0.00012
89 Torsion 8 11 14 15 139.60004 -0.00012
90 Torsion 8 11 14 16 -41.24976 -0.00012
91 Torsion 9 8 6 18 32.80279 -0.00000
92 Torsion 9 8 11 12 -175.90728 0.00002
93 Torsion 9 8 11 14 2.87369 0.00001
94 Torsion 10 9 8 11 94.93907 -0.00017
95 Torsion 11 8 6 18 -155.25274 0.00012
96 Torsion 12 4 5 17 170.82581 -0.00005
97 Torsion 12 11 14 15 -41.53341 -0.00013
98 Torsion 12 11 14 16 137.61679 -0.00013
99 Torsion 13 12 11 14 6.82489 0.00014
100 Torsion 17 5 6 18 -30.13705 0.00003
101 Torsion 18 6 7 19 174.29617 0.00002
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.55010E-07
Largest S eigenvalue : 6.21865E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.55D-07 1.49D-06 2.19D-06 5.72D-06 6.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2675.7
Time prior to 1st pass: 2675.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8993680926 -1.86D+03 9.72D-05 8.40D-04 2685.5
d= 0,ls=0.0,diis 2 -831.8994888372 -1.21D-04 1.42D-05 1.33D-05 2695.2
d= 0,ls=0.0,diis 3 -831.8994895616 -7.24D-07 8.75D-06 1.14D-05 2705.0
Total DFT energy = -831.899489561563
One electron energy = -3196.098243671839
Coulomb energy = 1441.582795530764
Exchange-Corr. energy = -106.109355609738
Nuclear repulsion energy = 1028.725314189250
Numeric. integr. density = 112.000064986748
Total iterative time = 29.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004161D+01
MO Center= 3.2D-01, -8.5D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565186 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.109583D+00
MO Center= -6.2D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389598 14 N s 422 0.269999 16 O s
393 0.265921 15 O s 368 0.164855 14 N s
426 0.158170 16 O s 397 0.152228 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101964D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390587 2 N s 6 0.268500 1 O s
64 0.266720 3 O s 10 0.157717 1 O s
68 0.155791 3 O s 39 0.150384 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397657D-01
MO Center= -1.2D+00, -8.4D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.409602 9 O s 242 0.259641 9 O s
393 -0.214834 15 O s 422 0.192910 16 O s
Vector 19 Occ=2.000000D+00 E=-9.318861D-01
MO Center= -8.9D-01, 7.0D-02, -2.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.303416 16 O s 393 0.289572 15 O s
238 0.286234 9 O s 426 -0.218019 16 O s
397 0.202847 15 O s 242 0.187039 9 O s
366 0.152800 14 N py
Vector 20 Occ=2.000000D+00 E=-9.266023D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356823 1 O s 64 -0.358147 3 O s
10 0.264303 1 O s 68 -0.265147 3 O s
37 -0.162100 2 N py
Vector 21 Occ=2.000000D+00 E=-8.709714D-01
MO Center= -1.9D+00, -9.2D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503168 7 O s 184 0.347650 7 O s
176 -0.170751 7 O s 151 0.167553 6 C s
Vector 22 Occ=2.000000D+00 E=-7.487482D-01
MO Center= 1.1D-01, 2.0D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.253069 11 C s 93 0.240218 4 C s
325 0.212344 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938354D-01
MO Center= 3.4D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249717 4 C s 296 -0.241240 11 C s
372 0.156087 14 N s
Vector 24 Occ=2.000000D+00 E=-6.433128D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267685 6 C s 209 0.203929 8 C s
122 0.162246 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000140D-01
MO Center= -4.3D-01, -1.6D+00, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352922 10 C s
Vector 26 Occ=2.000000D+00 E=-5.757525D-01
MO Center= 9.7D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286719 12 C s 364 -0.221144 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362732D-01
MO Center= 3.5D-02, -7.1D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212374 5 C s 209 0.206986 8 C s
267 0.197770 10 C s 35 0.194274 2 N s
238 -0.163982 9 O s
Vector 28 Occ=2.000000D+00 E=-5.011122D-01
MO Center= -4.6D-01, -4.1D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248019 6 C s 325 0.171841 12 C s
Vector 29 Occ=2.000000D+00 E=-4.593425D-01
MO Center= 2.3D-02, 4.5D-01, -9.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218760 16 O s 422 0.202140 16 O s
364 -0.197040 14 N s 397 0.171626 15 O s
393 0.163372 15 O s
Vector 30 Occ=2.000000D+00 E=-4.451369D-01
MO Center= 9.6D-01, 7.4D-01, 6.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.194818 1 O s 68 0.183277 3 O s
6 0.178327 1 O s 64 0.166945 3 O s
35 -0.165096 2 N s
Vector 31 Occ=2.000000D+00 E=-4.180523D-01
MO Center= -5.3D-01, 3.5D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.270830 14 N px 361 0.178413 14 N px
369 0.170757 14 N px 220 0.164263 8 C pz
394 0.150161 15 O px
Vector 32 Occ=2.000000D+00 E=-4.087939D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.231494 2 N px 38 -0.187460 2 N pz
32 0.151938 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041748D-01
MO Center= -5.2D-01, -4.1D-01, -1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.137544 16 O s 241 0.134178 9 O pz
397 -0.130787 15 O s 240 0.126730 9 O py
Vector 34 Occ=2.000000D+00 E=-4.020686D-01
MO Center= -3.8D-02, 7.5D-01, -1.1D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.199785 15 O s 366 0.185512 14 N py
395 -0.172971 15 O py 393 -0.166709 15 O s
426 0.165783 16 O s
Vector 35 Occ=2.000000D+00 E=-3.931710D-01
MO Center= 1.5D+00, 9.6D-01, 1.4D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.230081 1 O s 68 -0.203447 3 O s
6 0.184336 1 O s 9 0.169150 1 O pz
37 0.162420 2 N py 64 -0.162329 3 O s
38 -0.158032 2 N pz 66 -0.157783 3 O py
Vector 36 Occ=2.000000D+00 E=-3.818374D-01
MO Center= 2.4D-02, -2.6D-01, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.187069 4 C s
Vector 37 Occ=2.000000D+00 E=-3.675320D-01
MO Center= -1.1D+00, -7.4D-01, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211358 7 O py
Vector 38 Occ=2.000000D+00 E=-3.549447D-01
MO Center= -5.7D-01, -1.2D+00, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.162777 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494064D-01
MO Center= -9.5D-01, -1.7D+00, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189371 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.193683D-01
MO Center= -3.6D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.143398 10 C py 497 0.134870 22 H s
Vector 41 Occ=2.000000D+00 E=-3.071540D-01
MO Center= -8.7D-01, -1.3D+00, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.181889 6 C py 181 0.164229 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016270D-01
MO Center= -1.7D-01, -2.4D-01, 3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.150657 12 C py
Vector 43 Occ=2.000000D+00 E=-2.629679D-01
MO Center= -5.0D-02, -5.9D-01, 9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.168143 17 H s 125 0.157667 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.444524D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.241434 9 O px 243 0.211262 9 O px
235 0.166568 9 O px 268 -0.159725 10 C px
477 0.158623 20 H s
Vector 45 Occ=2.000000D+00 E=-2.349220D-01
MO Center= -9.6D-01, -8.5D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.184205 7 O py 184 -0.177645 7 O s
457 0.153818 18 H s
Vector 46 Occ=2.000000D+00 E=-2.179924D-01
MO Center= -3.5D-01, 8.7D-02, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.143784 12 C px
Vector 47 Occ=2.000000D+00 E=-2.027042D-01
MO Center= -5.7D-01, 7.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.239668 15 O px 398 0.215908 15 O px
423 -0.187935 16 O px 427 -0.171240 16 O px
390 0.165306 15 O px 425 0.159986 16 O pz
396 0.152765 15 O pz
Vector 48 Occ=2.000000D+00 E=-1.982669D-01
MO Center= -3.6D-01, 7.2D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.234653 16 O px 372 0.232578 14 N s
427 -0.214764 16 O px 307 0.193063 11 C pz
394 0.188503 15 O px 398 0.174310 15 O px
419 -0.161649 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948329D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.240952 3 O px 69 0.220122 3 O px
7 -0.202357 1 O px 11 -0.184911 1 O px
9 0.179310 1 O pz 61 0.165809 3 O px
13 0.161365 1 O pz 67 -0.155264 3 O pz
8 0.151051 1 O py
Vector 50 Occ=2.000000D+00 E=-1.922902D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.193037 3 O pz 7 0.186650 1 O px
71 0.185012 3 O pz 11 0.168752 1 O px
43 0.165095 2 N s 65 0.154776 3 O px
Vector 51 Occ=2.000000D+00 E=-1.813262D-01
MO Center= -5.6D-01, 5.0D-01, -1.5D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.250471 15 O pz 424 0.248433 16 O py
400 0.236433 15 O pz 428 0.222397 16 O py
392 0.173134 15 O pz 420 0.173872 16 O py
Vector 52 Occ=2.000000D+00 E=-1.742501D-01
MO Center= -1.3D+00, -8.8D-01, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.197429 8 C py 162 0.191762 6 C pz
183 0.191039 7 O pz 187 0.179466 7 O pz
241 0.164184 9 O pz 181 0.156657 7 O px
245 0.155481 9 O pz 240 -0.153569 9 O py
244 -0.152373 9 O py
Vector 53 Occ=2.000000D+00 E=-1.716817D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.259691 1 O py 67 -0.259475 3 O pz
71 -0.238001 3 O pz 12 0.235769 1 O py
131 -0.184253 5 C px 4 0.181513 1 O py
63 -0.180544 3 O pz 7 0.178495 1 O px
11 0.172192 1 O px 65 -0.157231 3 O px
Vector 54 Occ=2.000000D+00 E=-1.448113D-01
MO Center= -1.4D+00, -1.2D+00, 3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.244818 7 O pz 187 0.240071 7 O pz
241 -0.200818 9 O pz 245 -0.200347 9 O pz
179 0.170637 7 O pz 244 0.150437 9 O py
Vector 55 Occ=2.000000D+00 E=-1.308058D-01
MO Center= -1.3D-01, -4.8D-02, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.177838 11 C px
Vector 56 Occ=2.000000D+00 E=-4.880886D-02
MO Center= -2.1D-01, -3.7D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.183342 12 C px 210 0.179998 8 C px
214 0.179936 8 C px 326 -0.177849 12 C px
219 -0.158647 8 C py
Vector 57 Occ=0.000000D+00 E= 3.343592D-02
MO Center= 1.6D+00, 8.8D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.277164 8 C pz 40 0.256883 2 N px
161 -0.233336 6 C py 36 0.221092 2 N px
42 -0.201410 2 N pz 307 0.194138 11 C pz
38 -0.172091 2 N pz 69 -0.171915 3 O px
162 -0.169586 6 C pz 11 -0.166965 1 O px
Vector 58 Occ=0.000000D+00 E= 3.617301D-02
MO Center= -5.2D-01, 6.0D-01, -1.8D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.378693 14 N px 365 0.322830 14 N px
427 -0.252083 16 O px 275 0.247469 10 C s
398 -0.248607 15 O px 271 0.222942 10 C s
423 -0.221399 16 O px 394 -0.218783 15 O px
361 0.215257 14 N px 373 0.215176 14 N px
Vector 59 Occ=0.000000D+00 E= 8.278332D-02
MO Center= -7.2D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.260885 10 C s 479 -2.070797 20 H s
220 1.714141 8 C pz 489 -1.693166 21 H s
219 1.308207 8 C py 499 -1.258868 22 H s
161 -1.129441 6 C py 459 -1.064570 18 H s
271 0.906303 10 C s 246 -0.838357 9 O s
Vector 60 Occ=0.000000D+00 E= 1.035404D-01
MO Center= -3.2D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.730182 17 H s 133 -2.694097 5 C pz
479 -2.379957 20 H s 459 2.246378 18 H s
131 -2.046520 5 C px 275 1.892758 10 C s
102 1.787465 4 C px 161 1.781776 6 C py
43 -1.434525 2 N s 217 -1.440484 8 C s
Vector 61 Occ=0.000000D+00 E= 1.102602D-01
MO Center= -1.4D+00, -4.3D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.942864 13 H s 161 2.782483 6 C py
335 2.302698 12 C py 479 -2.307351 20 H s
459 2.295597 18 H s 489 2.157966 21 H s
469 -1.822667 19 H s 133 -1.346421 5 C pz
449 1.241858 17 H s 131 -1.075458 5 C px
Vector 62 Occ=0.000000D+00 E= 1.168474D-01
MO Center= -3.1D-01, -2.2D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.375001 10 C s 459 3.680234 18 H s
499 -3.415717 22 H s 479 3.332540 20 H s
219 3.291336 8 C py 352 -3.250820 13 H s
335 3.233266 12 C py 217 -2.860156 8 C s
489 -2.377048 21 H s 103 -2.229499 4 C py
Vector 63 Occ=0.000000D+00 E= 1.278995D-01
MO Center= -4.9D-01, 2.5D-01, 2.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.419423 13 H s 335 -3.327658 12 C py
275 3.024977 10 C s 220 2.904236 8 C pz
479 2.603278 20 H s 307 -2.514143 11 C pz
489 -2.217535 21 H s 449 2.016740 17 H s
469 -2.006291 19 H s 333 -1.938179 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300558D-01
MO Center= 6.1D-01, -1.7D+00, 1.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.627608 17 H s 133 -5.406109 5 C pz
459 -4.703988 18 H s 131 -4.600043 5 C px
352 -4.180577 13 H s 161 -4.098163 6 C py
335 3.601825 12 C py 219 2.895475 8 C py
217 -2.114671 8 C s 104 2.083177 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.378032D-01
MO Center= 2.0D-01, -8.2D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.105255 18 H s 499 2.880116 22 H s
489 -2.546547 21 H s 352 -2.185473 13 H s
161 1.867588 6 C py 335 1.605965 12 C py
278 1.143700 10 C pz 449 -0.989440 17 H s
131 0.960370 5 C px 220 0.892186 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.411559D-01
MO Center= -2.8D-01, -1.0D+00, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.253740 18 H s 161 3.313423 6 C py
499 2.483085 22 H s 104 -2.431086 4 C pz
307 -2.311105 11 C pz 489 -1.925654 21 H s
372 -1.706447 14 N s 275 1.639318 10 C s
479 -1.472275 20 H s 219 -1.337412 8 C py
Vector 67 Occ=0.000000D+00 E= 1.478481D-01
MO Center= -4.6D-02, -2.0D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.142116 18 H s 219 4.789365 8 C py
43 -4.114678 2 N s 275 3.376699 10 C s
104 3.356093 4 C pz 130 3.184917 5 C s
217 -3.177244 8 C s 489 3.177478 21 H s
131 -3.058079 5 C px 277 2.936754 10 C py
Vector 68 Occ=0.000000D+00 E= 1.632242D-01
MO Center= 3.1D-01, 5.5D-02, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.563593 2 N s 459 -4.886268 18 H s
102 -4.349030 4 C px 104 -4.252765 4 C pz
161 -3.842449 6 C py 449 3.575315 17 H s
307 -3.485034 11 C pz 489 3.099492 21 H s
499 -2.286672 22 H s 372 -2.148879 14 N s
Vector 69 Occ=0.000000D+00 E= 1.801235D-01
MO Center= -1.3D-01, -1.8D+00, 4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.716781 18 H s 449 -3.247921 17 H s
160 3.062981 6 C px 131 2.986281 5 C px
489 -2.484714 21 H s 479 2.442687 20 H s
161 2.377482 6 C py 276 2.170295 10 C px
499 -2.179550 22 H s 133 2.130014 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.809891D-01
MO Center= -9.4D-02, -8.6D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 4.360312 14 N s 307 4.086164 11 C pz
161 -3.919576 6 C py 479 -2.923188 20 H s
489 2.822534 21 H s 276 -2.080946 10 C px
306 -2.050363 11 C py 430 -2.046335 16 O s
278 -2.023321 10 C pz 188 1.922856 7 O s
Vector 71 Occ=0.000000D+00 E= 1.869993D-01
MO Center= -3.5D-02, 1.7D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.107764 11 C pz 372 5.475720 14 N s
217 -4.723413 8 C s 459 -4.440275 18 H s
161 -4.247517 6 C py 103 -3.893466 4 C py
352 3.730402 13 H s 304 -3.260249 11 C s
159 -3.043856 6 C s 219 2.867291 8 C py
Vector 72 Occ=0.000000D+00 E= 1.904568D-01
MO Center= -3.0D-01, -1.2D+00, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.659417 10 C s 161 -5.853120 6 C py
459 -5.288898 18 H s 220 4.913614 8 C pz
219 3.952329 8 C py 278 2.582025 10 C pz
102 -2.477087 4 C px 306 -2.441810 11 C py
132 2.421776 5 C py 130 -2.327160 5 C s
Vector 73 Occ=0.000000D+00 E= 1.976722D-01
MO Center= -7.1D-01, 6.4D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.940974 2 N s 275 -4.583824 10 C s
220 -4.290704 8 C pz 372 4.283752 14 N s
307 4.127288 11 C pz 72 -2.734578 3 O s
102 -2.597573 4 C px 217 -2.537357 8 C s
103 -2.500169 4 C py 334 2.194011 12 C px
Vector 74 Occ=0.000000D+00 E= 2.004286D-01
MO Center= -9.5D-01, -6.4D-01, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.069140 8 C pz 275 7.321478 10 C s
277 3.804058 10 C py 131 3.721754 5 C px
459 -3.622455 18 H s 219 3.424748 8 C py
499 -3.194717 22 H s 162 2.945803 6 C pz
489 2.868157 21 H s 161 -2.368152 6 C py
Vector 75 Occ=0.000000D+00 E= 2.010740D-01
MO Center= -2.5D-01, -2.7D+00, 4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.239904 10 C s 161 -6.699292 6 C py
43 5.393714 2 N s 219 5.302103 8 C py
459 -5.235074 18 H s 103 -4.098615 4 C py
489 -3.662195 21 H s 102 -3.610509 4 C px
217 -3.606224 8 C s 130 3.527105 5 C s
Vector 76 Occ=0.000000D+00 E= 2.104033D-01
MO Center= -4.8D-01, -1.3D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.995867 6 C pz 217 6.854622 8 C s
131 4.521449 5 C px 459 -4.264891 18 H s
159 3.709082 6 C s 275 -3.724879 10 C s
306 -3.698026 11 C py 132 2.965268 5 C py
336 -2.871525 12 C pz 489 2.781751 21 H s
Vector 77 Occ=0.000000D+00 E= 2.150051D-01
MO Center= -5.4D-01, -1.9D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.267281 10 C s 372 -6.303972 14 N s
307 -5.619234 11 C pz 479 -5.076289 20 H s
161 4.669351 6 C py 401 4.197692 15 O s
220 3.954115 8 C pz 217 3.880542 8 C s
132 3.674412 5 C py 219 -3.644965 8 C py
Vector 78 Occ=0.000000D+00 E= 2.194240D-01
MO Center= -1.1D-01, -1.2D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.637661 10 C s 401 -4.529496 15 O s
499 -3.477146 22 H s 132 3.455940 5 C py
334 -3.254275 12 C px 102 3.044329 4 C px
374 2.816704 14 N py 305 2.644091 11 C px
489 -2.565643 21 H s 162 2.419690 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.219883D-01
MO Center= -5.4D-01, -5.3D-01, 3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.816072 14 N s 307 7.388131 11 C pz
43 -7.063274 2 N s 104 6.887857 4 C pz
160 -5.708578 6 C px 219 -5.433000 8 C py
220 -5.312459 8 C pz 275 -4.010358 10 C s
336 -3.473268 12 C pz 401 -3.253944 15 O s
Vector 80 Occ=0.000000D+00 E= 2.289135D-01
MO Center= 3.5D-01, -6.7D-01, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.549865 8 C py 275 10.273903 10 C s
217 -9.882026 8 C s 131 -8.023000 5 C px
335 7.853932 12 C py 103 -6.612883 4 C py
162 -6.633525 6 C pz 305 6.587691 11 C px
133 -5.751726 5 C pz 352 -5.604922 13 H s
Vector 81 Occ=0.000000D+00 E= 2.333966D-01
MO Center= 1.5D-01, -7.9D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.390731 10 C s 217 8.020498 8 C s
132 7.229975 5 C py 220 6.559537 8 C pz
131 5.935052 5 C px 104 -5.866249 4 C pz
219 -5.792530 8 C py 130 -5.193565 5 C s
159 5.123352 6 C s 305 -5.112984 11 C px
Vector 82 Occ=0.000000D+00 E= 2.393060D-01
MO Center= 3.0D-01, 5.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.695169 2 N s 220 5.984953 8 C pz
102 -5.413888 4 C px 131 5.221067 5 C px
335 -4.353706 12 C py 352 3.712938 13 H s
161 3.451297 6 C py 101 -3.432591 4 C s
72 -3.224900 3 O s 130 -3.201446 5 C s
Vector 83 Occ=0.000000D+00 E= 2.407726D-01
MO Center= -5.2D-02, 3.5D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.582472 2 N s 335 8.445781 12 C py
352 -7.433466 13 H s 218 6.315938 8 C px
161 4.140465 6 C py 305 -3.955560 11 C px
104 -3.625705 4 C pz 334 3.294209 12 C px
72 -3.091241 3 O s 499 3.067190 22 H s
Vector 84 Occ=0.000000D+00 E= 2.441312D-01
MO Center= -1.5D-01, -1.1D+00, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.892839 10 C s 449 6.488687 17 H s
217 -6.128656 8 C s 459 -5.821618 18 H s
161 -4.918709 6 C py 103 -4.634627 4 C py
306 4.377757 11 C py 131 -4.280308 5 C px
133 -4.251315 5 C pz 219 4.170765 8 C py
Vector 85 Occ=0.000000D+00 E= 2.512332D-01
MO Center= -8.5D-01, -7.2D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.602065 6 C pz 160 8.068910 6 C px
130 -7.165983 5 C s 335 -5.814094 12 C py
219 -5.651974 8 C py 103 5.540973 4 C py
217 5.415651 8 C s 131 5.147676 5 C px
430 4.879911 16 O s 218 -4.837292 8 C px
Vector 86 Occ=0.000000D+00 E= 2.531132D-01
MO Center= 1.8D-01, -1.8D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.912531 5 C pz 449 -10.003904 17 H s
459 8.271687 18 H s 43 6.830559 2 N s
104 -5.986765 4 C pz 131 5.908566 5 C px
161 5.885324 6 C py 275 5.776830 10 C s
220 3.202024 8 C pz 336 3.030915 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.588955D-01
MO Center= 4.2D-02, -4.1D-01, 9.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.067631 6 C pz 131 9.843126 5 C px
220 9.370642 8 C pz 217 9.167514 8 C s
130 -6.811084 5 C s 159 6.623430 6 C s
459 -6.598072 18 H s 104 -6.140764 4 C pz
103 5.934429 4 C py 101 -5.765072 4 C s
Vector 88 Occ=0.000000D+00 E= 2.678734D-01
MO Center= -4.4D-01, -8.1D-02, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.142018 14 N s 305 8.581344 11 C px
102 8.053951 4 C px 131 -6.840170 5 C px
218 -6.525394 8 C px 334 -5.501170 12 C px
161 3.775563 6 C py 307 3.473694 11 C pz
430 -3.363124 16 O s 132 -3.013342 5 C py
Vector 89 Occ=0.000000D+00 E= 2.684925D-01
MO Center= -2.3D-01, -5.1D-01, -3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.462006 6 C pz 131 8.198183 5 C px
160 7.629390 6 C px 130 -6.975526 5 C s
217 6.749716 8 C s 132 6.501456 5 C py
489 -5.984496 21 H s 101 -5.560513 4 C s
430 -5.386178 16 O s 372 5.264161 14 N s
Vector 90 Occ=0.000000D+00 E= 2.764990D-01
MO Center= -1.9D-01, -4.6D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.141590 6 C pz 336 -8.093938 12 C pz
131 6.563143 5 C px 307 6.580832 11 C pz
217 5.007512 8 C s 132 4.124260 5 C py
133 -4.055273 5 C pz 352 -3.785309 13 H s
219 -3.589905 8 C py 459 -3.521127 18 H s
Vector 91 Occ=0.000000D+00 E= 2.829470D-01
MO Center= 1.7D-01, -1.0D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.883335 4 C pz 43 -7.125761 2 N s
14 6.834550 1 O s 46 -5.096988 2 N pz
45 4.973811 2 N py 161 -4.974096 6 C py
336 -4.926822 12 C pz 307 4.590357 11 C pz
133 -4.457429 5 C pz 334 -4.189165 12 C px
Vector 92 Occ=0.000000D+00 E= 2.864402D-01
MO Center= 3.5D-01, -7.1D-02, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.714978 8 C pz 307 -16.709265 11 C pz
372 -16.620261 14 N s 217 16.077085 8 C s
131 15.676500 5 C px 132 15.725407 5 C py
162 13.912261 6 C pz 160 12.486796 6 C px
101 -10.712407 4 C s 159 10.088092 6 C s
Vector 93 Occ=0.000000D+00 E= 2.875488D-01
MO Center= -1.5D-01, 1.6D-01, 9.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.054981 8 C s 131 16.387077 5 C px
132 14.769903 5 C py 162 14.540202 6 C pz
104 -14.326239 4 C pz 160 14.100991 6 C px
130 -14.028966 5 C s 220 12.632280 8 C pz
101 -11.615523 4 C s 219 -10.573092 8 C py
Vector 94 Occ=0.000000D+00 E= 2.912271D-01
MO Center= 3.2D-01, 1.6D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.561026 2 N s 102 -8.168573 4 C px
161 -7.791752 6 C py 219 7.785005 8 C py
306 -7.010218 11 C py 372 6.037765 14 N s
104 -5.426266 4 C pz 335 5.212033 12 C py
459 -5.072776 18 H s 14 -4.910071 1 O s
Vector 95 Occ=0.000000D+00 E= 2.950596D-01
MO Center= -2.8D-01, -8.0D-02, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.517672 11 C pz 103 -11.328440 4 C py
220 -9.878867 8 C pz 161 -9.466818 6 C py
217 -9.375974 8 C s 219 9.106145 8 C py
372 8.885265 14 N s 104 7.142422 4 C pz
131 -6.757353 5 C px 45 6.593115 2 N py
Vector 96 Occ=0.000000D+00 E= 3.017902D-01
MO Center= 6.9D-02, -1.5D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.855147 2 N s 220 -10.758197 8 C pz
102 -8.455375 4 C px 219 -7.930095 8 C py
372 -7.585382 14 N s 306 7.211469 11 C py
275 -7.118514 10 C s 14 -6.902714 1 O s
104 -6.431040 4 C pz 217 -6.305929 8 C s
Vector 97 Occ=0.000000D+00 E= 3.069812D-01
MO Center= -1.9D-01, -9.1D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.974778 5 C px 162 11.894151 6 C pz
372 11.237002 14 N s 219 -11.028520 8 C py
217 9.621704 8 C s 307 9.549156 11 C pz
130 -8.687787 5 C s 43 8.500695 2 N s
336 -7.970483 12 C pz 101 -7.135335 4 C s
Vector 98 Occ=0.000000D+00 E= 3.134070D-01
MO Center= 3.4D-01, -5.2D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.019282 8 C py 307 9.185938 11 C pz
372 9.068851 14 N s 161 -6.144994 6 C py
306 -5.937087 11 C py 275 5.806915 10 C s
217 -4.765755 8 C s 159 -4.612951 6 C s
401 -4.209111 15 O s 305 4.178687 11 C px
Vector 99 Occ=0.000000D+00 E= 3.240394D-01
MO Center= 4.0D-01, 1.9D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.024776 2 N s 162 6.537451 6 C pz
104 -6.342733 4 C pz 130 -5.057062 5 C s
220 4.612276 8 C pz 132 4.587053 5 C py
160 4.368500 6 C px 217 4.104987 8 C s
102 -3.969439 4 C px 97 -3.935099 4 C s
Vector 100 Occ=0.000000D+00 E= 3.310125D-01
MO Center= -5.8D-01, -7.3D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.693573 10 C s 219 9.683625 8 C py
307 -9.289502 11 C pz 220 7.599501 8 C pz
372 -7.264694 14 N s 336 6.955200 12 C pz
162 -5.894093 6 C pz 217 -5.136874 8 C s
160 -4.823254 6 C px 430 4.830855 16 O s
Vector 101 Occ=0.000000D+00 E= 3.360031D-01
MO Center= 4.4D-01, -2.2D-01, 7.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.144476 8 C s 219 -16.130361 8 C py
43 -15.679249 2 N s 103 14.163185 4 C py
162 12.319854 6 C pz 131 11.210126 5 C px
160 11.255317 6 C px 372 10.151876 14 N s
130 -9.787807 5 C s 161 8.812599 6 C py
Vector 102 Occ=0.000000D+00 E= 3.392739D-01
MO Center= 4.2D-01, 1.7D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.798539 8 C s 219 -11.669951 8 C py
131 11.047333 5 C px 162 10.679777 6 C pz
104 -10.334200 4 C pz 130 -8.395184 5 C s
160 7.922389 6 C px 220 7.868688 8 C pz
101 -7.534028 4 C s 132 7.488655 5 C py
Vector 103 Occ=0.000000D+00 E= 3.451459D-01
MO Center= -6.4D-01, -4.1D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.099933 14 N s 43 6.130170 2 N s
401 -5.774640 15 O s 307 5.702046 11 C pz
132 -4.167042 5 C py 159 -3.800517 6 C s
304 -3.764597 11 C s 374 3.511319 14 N py
217 -3.488435 8 C s 213 -3.093485 8 C s
Vector 104 Occ=0.000000D+00 E= 3.532746D-01
MO Center= -4.2D-01, -3.3D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.358088 10 C s 307 -8.361100 11 C pz
220 8.000965 8 C pz 104 -7.329385 4 C pz
336 5.859618 12 C pz 43 5.003108 2 N s
133 4.373292 5 C pz 306 4.281191 11 C py
305 -3.434640 11 C px 162 -3.412437 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.627222D-01
MO Center= -2.7D-01, -6.4D-02, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.361199 8 C pz 275 12.600134 10 C s
131 10.386670 5 C px 307 -9.553813 11 C pz
101 -9.339748 4 C s 130 -9.315545 5 C s
132 9.268193 5 C py 162 8.580458 6 C pz
160 8.506282 6 C px 104 -7.608126 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.689428D-01
MO Center= -1.5D-01, -2.2D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.790038 5 C px 217 9.910948 8 C s
220 8.162010 8 C pz 132 7.264638 5 C py
101 -6.931717 4 C s 130 -6.740156 5 C s
162 6.662724 6 C pz 305 -6.271034 11 C px
104 -6.191440 4 C pz 103 6.001629 4 C py
Vector 107 Occ=0.000000D+00 E= 3.713711D-01
MO Center= -1.0D-01, 6.0D-02, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.415874 14 N s 217 -7.184064 8 C s
220 -6.987088 8 C pz 307 6.468353 11 C pz
132 -5.995822 5 C py 336 5.901509 12 C pz
131 -5.706662 5 C px 162 -5.355228 6 C pz
159 -5.317824 6 C s 275 -5.074242 10 C s
Vector 108 Occ=0.000000D+00 E= 3.776179D-01
MO Center= 2.5D-01, 5.0D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.705058 12 C pz 307 -6.381536 11 C pz
374 4.948343 14 N py 219 4.752082 8 C py
103 -4.548914 4 C py 334 4.383499 12 C px
104 -3.954341 4 C pz 132 3.678142 5 C py
161 -3.456303 6 C py 430 3.406307 16 O s
Vector 109 Occ=0.000000D+00 E= 3.821450D-01
MO Center= 5.5D-01, -3.5D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 17.849639 5 C px 220 14.485130 8 C pz
217 13.823887 8 C s 162 11.288480 6 C pz
132 10.300824 5 C py 160 9.083346 6 C px
306 -9.002677 11 C py 133 8.716219 5 C pz
130 -8.668944 5 C s 101 -8.574082 4 C s
Vector 110 Occ=0.000000D+00 E= 3.858883D-01
MO Center= -3.4D-01, -1.2D-01, -9.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.960471 5 C px 336 -8.432078 12 C pz
275 -8.307355 10 C s 130 -7.657560 5 C s
217 7.687626 8 C s 162 7.167890 6 C pz
220 7.095577 8 C pz 160 6.769230 6 C px
218 -6.772509 8 C px 334 -6.090606 12 C px
Vector 111 Occ=0.000000D+00 E= 3.929096D-01
MO Center= -6.3D-02, -5.5D-01, 6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.046811 10 C s 217 -9.857569 8 C s
219 9.714615 8 C py 132 -7.667883 5 C py
162 -6.097286 6 C pz 131 -5.952856 5 C px
130 5.851199 5 C s 305 5.367911 11 C px
159 -5.253130 6 C s 101 5.179555 4 C s
Vector 112 Occ=0.000000D+00 E= 3.955713D-01
MO Center= 2.4D-01, 2.5D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.670102 8 C py 161 -9.680876 6 C py
130 8.390691 5 C s 104 7.033317 4 C pz
220 -6.962392 8 C pz 101 6.691868 4 C s
43 -5.924323 2 N s 103 -5.876301 4 C py
162 -5.615398 6 C pz 155 5.286480 6 C s
Vector 113 Occ=0.000000D+00 E= 3.966431D-01
MO Center= 2.8D-01, 4.0D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.545725 10 C s 220 11.168565 8 C pz
219 6.635086 8 C py 307 -5.901639 11 C pz
104 -5.573786 4 C pz 130 -5.565262 5 C s
132 5.330788 5 C py 335 5.312178 12 C py
162 4.524427 6 C pz 101 -4.396382 4 C s
Vector 114 Occ=0.000000D+00 E= 4.017384D-01
MO Center= -2.4D-01, -1.1D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.666097 10 C s 220 12.387381 8 C pz
335 -9.365506 12 C py 130 -9.189698 5 C s
162 8.938302 6 C pz 218 -8.974443 8 C px
160 7.881587 6 C px 161 -7.703936 6 C py
334 -7.725597 12 C px 132 7.437100 5 C py
Vector 115 Occ=0.000000D+00 E= 4.156332D-01
MO Center= -7.7D-01, -5.3D-01, 4.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.891752 11 C pz 220 15.030726 8 C pz
217 12.344424 8 C s 103 11.358435 4 C py
104 -9.879976 4 C pz 162 9.594867 6 C pz
130 -9.455127 5 C s 372 -9.459882 14 N s
160 8.956474 6 C px 101 -8.537803 4 C s
Vector 116 Occ=0.000000D+00 E= 4.183765D-01
MO Center= 2.4D-01, 8.8D-02, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.658983 12 C py 336 -5.600735 12 C pz
275 4.805238 10 C s 133 -4.739941 5 C pz
104 4.519510 4 C pz 352 -4.094630 13 H s
161 -4.070395 6 C py 155 3.975916 6 C s
305 3.739068 11 C px 449 3.373983 17 H s
Vector 117 Occ=0.000000D+00 E= 4.213814D-01
MO Center= -5.0D-01, -4.1D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 12.115841 6 C py 307 -9.602251 11 C pz
459 8.613922 18 H s 220 5.780082 8 C pz
305 5.764717 11 C px 275 5.388823 10 C s
306 5.169320 11 C py 46 -4.723287 2 N pz
217 -4.625061 8 C s 372 -4.478189 14 N s
Vector 118 Occ=0.000000D+00 E= 4.242217D-01
MO Center= -5.2D-01, -4.3D-01, -9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.725060 4 C py 220 7.291856 8 C pz
45 -6.679024 2 N py 217 6.489002 8 C s
307 -6.020854 11 C pz 161 5.700054 6 C py
372 -5.661827 14 N s 335 -5.479796 12 C py
131 4.991951 5 C px 133 4.939012 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.338649D-01
MO Center= -2.3D-01, -3.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.565155 14 N py 133 7.043728 5 C pz
430 6.577470 16 O s 104 -6.419313 4 C pz
217 6.141609 8 C s 131 6.071755 5 C px
219 -5.935632 8 C py 401 -5.952330 15 O s
449 -5.578091 17 H s 161 5.382809 6 C py
Vector 120 Occ=0.000000D+00 E= 4.389872D-01
MO Center= 1.6D-01, -3.3D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.067084 5 C py 220 9.576849 8 C pz
217 7.182976 8 C s 162 6.293620 6 C pz
160 6.103780 6 C px 449 5.407165 17 H s
102 5.277513 4 C px 130 -5.064455 5 C s
336 -4.841106 12 C pz 159 4.687933 6 C s
Vector 121 Occ=0.000000D+00 E= 4.420387D-01
MO Center= 5.6D-02, 4.1D-01, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.395683 14 N s 132 6.232520 5 C py
162 5.790200 6 C pz 220 5.738433 8 C pz
373 5.542686 14 N px 306 -4.815010 11 C py
160 4.582750 6 C px 46 -4.376098 2 N pz
305 -4.354462 11 C px 217 4.184900 8 C s
Vector 122 Occ=0.000000D+00 E= 4.447838D-01
MO Center= -3.9D-01, 2.1D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.275428 8 C py 335 8.149578 12 C py
104 8.104272 4 C pz 131 -7.570155 5 C px
162 -7.138245 6 C pz 132 -7.041411 5 C py
306 -6.682361 11 C py 374 5.070618 14 N py
217 -4.828590 8 C s 130 4.732603 5 C s
Vector 123 Occ=0.000000D+00 E= 4.515098D-01
MO Center= 1.7D-01, -2.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.597262 4 C pz 220 -7.458339 8 C pz
336 -7.250720 12 C pz 133 -7.106180 5 C pz
374 6.669334 14 N py 219 5.730723 8 C py
306 -5.470016 11 C py 372 -5.418431 14 N s
46 -5.111283 2 N pz 401 -4.497607 15 O s
Vector 124 Occ=0.000000D+00 E= 4.523753D-01
MO Center= -1.1D+00, -7.4D-02, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.170905 10 C s 218 8.440693 8 C px
220 -6.994388 8 C pz 160 -6.930184 6 C px
375 6.185926 14 N pz 372 -6.149983 14 N s
430 5.423018 16 O s 307 -5.285801 11 C pz
130 4.835154 5 C s 305 -4.285327 11 C px
Vector 125 Occ=0.000000D+00 E= 4.593527D-01
MO Center= -1.5D+00, -4.4D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.227231 8 C pz 307 -9.933130 11 C pz
159 5.186297 6 C s 275 4.546533 10 C s
300 -4.441505 11 C s 335 4.446596 12 C py
217 4.355820 8 C s 218 -4.336285 8 C px
188 -4.145996 7 O s 248 -4.020831 9 O py
Vector 126 Occ=0.000000D+00 E= 4.653584D-01
MO Center= -8.2D-01, -1.7D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.052067 6 C pz 131 8.680661 5 C px
217 7.474562 8 C s 43 -6.842109 2 N s
372 6.082454 14 N s 219 -5.974879 8 C py
430 -5.032832 16 O s 103 4.526983 4 C py
159 4.488322 6 C s 132 4.248752 5 C py
Vector 127 Occ=0.000000D+00 E= 4.662476D-01
MO Center= 2.3D-01, -2.3D-01, 7.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.812123 8 C s 103 14.405700 4 C py
220 13.758657 8 C pz 219 -12.115056 8 C py
131 11.754851 5 C px 130 -10.315259 5 C s
159 9.093038 6 C s 101 -9.027479 4 C s
162 8.793796 6 C pz 45 -8.470655 2 N py
Vector 128 Occ=0.000000D+00 E= 4.741348D-01
MO Center= -1.7D-01, -4.7D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.172342 2 N s 131 8.936508 5 C px
162 8.088671 6 C pz 336 -7.662373 12 C pz
217 6.134383 8 C s 72 -5.857825 3 O s
307 5.864845 11 C pz 219 -5.382723 8 C py
449 -5.112960 17 H s 133 4.736018 5 C pz
Vector 129 Occ=0.000000D+00 E= 4.781482D-01
MO Center= -2.2D-01, 2.5D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.846977 14 N s 375 6.077608 14 N pz
401 -5.916274 15 O s 336 4.830906 12 C pz
300 -4.289398 11 C s 271 -3.746338 10 C s
43 -3.659958 2 N s 219 -3.518355 8 C py
218 -3.411137 8 C px 188 -3.088998 7 O s
Vector 130 Occ=0.000000D+00 E= 4.799596D-01
MO Center= 2.3D-01, 1.8D-01, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.497150 8 C pz 131 13.567719 5 C px
104 -12.122670 4 C pz 217 11.733494 8 C s
307 -10.003307 11 C pz 132 8.862063 5 C py
101 -8.734628 4 C s 130 -8.633983 5 C s
306 -7.488593 11 C py 159 7.192808 6 C s
Vector 131 Occ=0.000000D+00 E= 4.848620D-01
MO Center= 2.0D-02, -1.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.416594 14 N s 43 7.921542 2 N s
430 -6.567818 16 O s 161 5.462658 6 C py
14 -4.538970 1 O s 335 4.474156 12 C py
307 4.385060 11 C pz 220 -4.220466 8 C pz
155 -4.197210 6 C s 401 -3.923400 15 O s
Vector 132 Occ=0.000000D+00 E= 4.935696D-01
MO Center= 1.3D-02, -3.7D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.072369 6 C px 131 14.242137 5 C px
217 12.611433 8 C s 132 11.113487 5 C py
133 10.697683 5 C pz 220 10.471670 8 C pz
101 -9.520716 4 C s 130 -9.138832 5 C s
162 8.543196 6 C pz 334 -8.350126 12 C px
Vector 133 Occ=0.000000D+00 E= 4.982508D-01
MO Center= -6.5D-01, -6.5D-02, -7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.609152 14 N s 162 -11.361571 6 C pz
217 -11.403254 8 C s 160 -9.874608 6 C px
220 -9.608056 8 C pz 132 -9.343080 5 C py
218 9.295861 8 C px 188 7.332183 7 O s
307 7.353622 11 C pz 430 -7.285741 16 O s
Vector 134 Occ=0.000000D+00 E= 5.043792D-01
MO Center= -6.5D-02, 6.8D-02, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.034698 14 N s 43 11.063055 2 N s
217 -9.969459 8 C s 131 -9.794668 5 C px
103 -8.991705 4 C py 160 -8.550449 6 C px
72 -7.561546 3 O s 130 7.271523 5 C s
132 -7.033656 5 C py 430 -6.805478 16 O s
center of mass
--------------
x = -0.10357637 y = -0.07363619 z = 0.03732662
moments of inertia (a.u.)
------------------
4236.983084467269 -845.201129166301 -1135.294536809712
-845.201129166301 4210.649705550205 -244.627953306498
-1135.294536809712 -244.627953306498 2941.812157414222
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.065212 7.347872 7.347872 -14.630531
1 0 1 0 -0.953466 8.622643 8.622643 -18.198752
1 0 0 1 -0.642808 -1.691630 -1.691630 2.740453
2 2 0 0 -83.450602 -415.235833 -415.235833 747.021065
2 1 1 0 -8.231742 -224.862856 -224.862856 441.493969
2 1 0 1 -9.279469 -290.054277 -290.054277 570.829085
2 0 2 0 -73.954668 -443.864021 -443.864021 813.773375
2 0 1 1 3.296584 -70.402788 -70.402788 144.102160
2 0 0 2 -90.728556 -756.517280 -756.517280 1422.306003
Line search:
step= 1.00 grad=-2.5D-05 hess= 6.5D-06 energy= -831.899490 mode=downhill
new step= 1.95 predicted energy= -831.899495
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.27842952 0.40097291 3.06023365
2 N 7.0000 1.87737928 0.99298732 2.05629058
3 O 8.0000 2.32286535 2.08959407 1.70821057
4 C 6.0000 0.82847388 0.36683258 1.24507604
5 C 6.0000 0.32065294 -0.85671474 1.64342514
6 C 6.0000 -0.89079377 -1.38544682 0.98812177
7 O 8.0000 -2.15962839 -1.01223898 1.70755111
8 C 6.0000 -0.91470070 -0.96644889 -0.43567148
9 O 8.0000 -1.64840637 -1.74684798 -1.30618621
10 C 6.0000 -0.89792823 -2.75415911 -1.98019072
11 C 6.0000 -0.36226147 0.25494461 -0.79305339
12 C 6.0000 0.45094948 1.01128645 0.06545889
13 H 1.0000 0.79662245 1.99169337 -0.20123822
14 N 7.0000 -0.58602355 0.81631894 -2.12506376
15 O 8.0000 -0.77359984 2.03074246 -2.21175058
16 O 8.0000 -0.56182467 0.06649619 -3.10031111
17 H 1.0000 0.75421467 -1.37707716 2.48087321
18 H 1.0000 -0.94757790 -2.47267154 1.05346627
19 H 1.0000 -2.14053014 -0.05285468 1.78604751
20 H 1.0000 -1.61075583 -3.32344697 -2.57611727
21 H 1.0000 -0.41426626 -3.42542631 -1.26389061
22 H 1.0000 -0.14819925 -2.30655706 -2.63276085
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.9039216592
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-14.7435755413 -18.2352562952 2.6946449888
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.56987E-07
Largest S eigenvalue : 6.18110E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.57D-07 1.50D-06 2.19D-06 5.70D-06 6.18D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2705.5
Time prior to 1st pass: 2705.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8993874858 -1.86D+03 9.30D-05 7.59D-04 2715.3
d= 0,ls=0.0,diis 2 -831.8994962996 -1.09D-04 2.22D-05 2.37D-05 2725.1
d= 0,ls=0.0,diis 3 -831.8994897504 6.55D-06 1.48D-05 8.63D-05 2734.8
d= 0,ls=0.0,diis 4 -831.8994991496 -9.40D-06 3.82D-06 4.22D-06 2744.5
d= 0,ls=0.0,diis 5 -831.8994992932 -1.44D-07 2.16D-06 2.88D-06 2754.2
Total DFT energy = -831.899499293208
One electron energy = -3196.453503463555
Coulomb energy = 1441.760033757700
Exchange-Corr. energy = -106.109951246563
Nuclear repulsion energy = 1028.903921659211
Numeric. integr. density = 112.000061393865
Total iterative time = 48.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004164D+01
MO Center= 3.2D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565190 5 C s 118 0.452643 5 C s
Vector 16 Occ=2.000000D+00 E=-1.109288D+00
MO Center= -6.2D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389640 14 N s 422 0.269552 16 O s
393 0.266280 15 O s 368 0.164849 14 N s
426 0.157989 16 O s 397 0.152474 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101924D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390615 2 N s 6 0.268721 1 O s
64 0.266393 3 O s 10 0.157863 1 O s
68 0.155638 3 O s 39 0.150458 2 N s
Vector 18 Occ=2.000000D+00 E=-9.398832D-01
MO Center= -1.2D+00, -8.9D-01, -1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.415600 9 O s 242 0.263188 9 O s
393 -0.208366 15 O s 422 0.186606 16 O s
Vector 19 Occ=2.000000D+00 E=-9.318435D-01
MO Center= -8.7D-01, 1.2D-01, -2.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.307784 16 O s 393 -0.293734 15 O s
238 -0.277356 9 O s 426 0.220939 16 O s
397 -0.205878 15 O s 242 -0.181462 9 O s
366 -0.155151 14 N py
Vector 20 Occ=2.000000D+00 E=-9.265806D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.358361 3 O s 6 0.356550 1 O s
10 0.264113 1 O s 68 -0.265331 3 O s
37 -0.162335 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708473D-01
MO Center= -1.9D+00, -9.2D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503114 7 O s 184 0.347736 7 O s
176 -0.170744 7 O s 151 0.167655 6 C s
Vector 22 Occ=2.000000D+00 E=-7.488824D-01
MO Center= 1.1D-01, 2.0D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.252777 11 C s 93 0.240441 4 C s
325 0.212554 12 C s
Vector 23 Occ=2.000000D+00 E=-6.939155D-01
MO Center= 3.4D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249576 4 C s 296 -0.241529 11 C s
372 0.156110 14 N s
Vector 24 Occ=2.000000D+00 E=-6.434326D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267804 6 C s 209 0.203866 8 C s
122 0.162424 5 C s
Vector 25 Occ=2.000000D+00 E=-5.999932D-01
MO Center= -4.3D-01, -1.6D+00, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352957 10 C s
Vector 26 Occ=2.000000D+00 E=-5.758186D-01
MO Center= 9.4D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286528 12 C s 364 -0.221389 14 N s
Vector 27 Occ=2.000000D+00 E=-5.363007D-01
MO Center= 3.5D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212235 5 C s 209 0.206706 8 C s
267 0.198109 10 C s 35 0.194241 2 N s
238 -0.164182 9 O s
Vector 28 Occ=2.000000D+00 E=-5.011087D-01
MO Center= -4.6D-01, -4.1D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248157 6 C s 325 0.171900 12 C s
Vector 29 Occ=2.000000D+00 E=-4.593374D-01
MO Center= 2.4D-02, 4.5D-01, -9.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218886 16 O s 422 0.202215 16 O s
364 -0.197090 14 N s 397 0.171378 15 O s
393 0.162971 15 O s
Vector 30 Occ=2.000000D+00 E=-4.451246D-01
MO Center= 9.6D-01, 7.4D-01, 6.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.194786 1 O s 68 0.183526 3 O s
6 0.178249 1 O s 64 0.167175 3 O s
35 -0.165271 2 N s
Vector 31 Occ=2.000000D+00 E=-4.179272D-01
MO Center= -5.4D-01, 3.5D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.270979 14 N px 361 0.178494 14 N px
369 0.170962 14 N px 220 0.165017 8 C pz
394 0.150174 15 O px
Vector 32 Occ=2.000000D+00 E=-4.087977D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.231518 2 N px 38 -0.188042 2 N pz
32 0.151955 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041535D-01
MO Center= -5.2D-01, -4.3D-01, -1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.134952 9 O pz 426 0.135100 16 O s
240 0.127415 9 O py 397 -0.127922 15 O s
Vector 34 Occ=2.000000D+00 E=-4.020511D-01
MO Center= -3.0D-02, 7.8D-01, -1.1D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.200980 15 O s 366 0.186513 14 N py
395 -0.174097 15 O py 393 -0.167661 15 O s
426 0.166792 16 O s
Vector 35 Occ=2.000000D+00 E=-3.931231D-01
MO Center= 1.5D+00, 9.6D-01, 1.3D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.229684 1 O s 68 -0.202540 3 O s
6 0.184029 1 O s 9 0.168518 1 O pz
37 0.161814 2 N py 64 -0.161575 3 O s
38 -0.157724 2 N pz 66 -0.157283 3 O py
Vector 36 Occ=2.000000D+00 E=-3.818533D-01
MO Center= 2.6D-02, -2.6D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.187250 4 C s
Vector 37 Occ=2.000000D+00 E=-3.675084D-01
MO Center= -1.1D+00, -7.5D-01, 3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211518 7 O py
Vector 38 Occ=2.000000D+00 E=-3.550393D-01
MO Center= -5.7D-01, -1.2D+00, -4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.162544 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494399D-01
MO Center= -9.5D-01, -1.7D+00, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189220 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.193259D-01
MO Center= -3.6D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.143825 10 C py 497 0.134655 22 H s
Vector 41 Occ=2.000000D+00 E=-3.071771D-01
MO Center= -8.7D-01, -1.3D+00, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182069 6 C py 181 0.163926 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016181D-01
MO Center= -1.7D-01, -2.4D-01, 3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.151222 12 C py
Vector 43 Occ=2.000000D+00 E=-2.629314D-01
MO Center= -5.4D-02, -6.0D-01, 9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.168064 17 H s 125 0.157147 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.444491D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.241685 9 O px 243 0.211524 9 O px
235 0.166743 9 O px 268 -0.159839 10 C px
477 0.158753 20 H s
Vector 45 Occ=2.000000D+00 E=-2.350829D-01
MO Center= -9.5D-01, -8.5D-01, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.183097 7 O py 184 -0.177212 7 O s
457 0.153671 18 H s
Vector 46 Occ=2.000000D+00 E=-2.179517D-01
MO Center= -3.5D-01, 8.5D-02, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.143904 12 C px
Vector 47 Occ=2.000000D+00 E=-2.026359D-01
MO Center= -5.7D-01, 7.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.239790 15 O px 398 0.216101 15 O px
423 -0.188418 16 O px 427 -0.171723 16 O px
390 0.165383 15 O px 425 0.160496 16 O pz
396 0.152531 15 O pz
Vector 48 Occ=2.000000D+00 E=-1.982285D-01
MO Center= -3.5D-01, 7.3D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 0.233340 14 N s 423 -0.233885 16 O px
427 -0.214017 16 O px 307 0.191913 11 C pz
394 0.188640 15 O px 398 0.174304 15 O px
419 -0.161123 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947866D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.241026 3 O px 69 0.220218 3 O px
7 -0.202141 1 O px 11 -0.184713 1 O px
9 0.179764 1 O pz 61 0.165864 3 O px
13 0.161798 1 O pz 67 -0.156056 3 O pz
8 0.150337 1 O py
Vector 50 Occ=2.000000D+00 E=-1.922630D-01
MO Center= 1.5D+00, 1.1D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.192807 3 O pz 7 0.186348 1 O px
71 0.184793 3 O pz 11 0.168433 1 O px
43 0.165025 2 N s 65 0.155154 3 O px
Vector 51 Occ=2.000000D+00 E=-1.812375D-01
MO Center= -5.7D-01, 4.9D-01, -1.5D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.249602 15 O pz 424 0.248497 16 O py
400 0.235573 15 O pz 428 0.222579 16 O py
420 0.173942 16 O py 392 0.172534 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.743308D-01
MO Center= -1.3D+00, -8.7D-01, -3.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.196320 8 C py 162 0.189905 6 C pz
183 0.190578 7 O pz 187 0.179004 7 O pz
241 0.164107 9 O pz 181 0.155903 7 O px
245 0.155414 9 O pz 240 -0.153779 9 O py
244 -0.152682 9 O py
Vector 53 Occ=2.000000D+00 E=-1.716394D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.260417 1 O py 67 -0.259174 3 O pz
71 -0.237717 3 O pz 12 0.236437 1 O py
131 -0.184896 5 C px 4 0.182025 1 O py
63 -0.180340 3 O pz 7 0.178394 1 O px
11 0.172129 1 O px 65 -0.157729 3 O px
Vector 54 Occ=2.000000D+00 E=-1.446797D-01
MO Center= -1.4D+00, -1.2D+00, 3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.245313 7 O pz 187 0.240503 7 O pz
241 -0.200748 9 O pz 245 -0.200340 9 O pz
179 0.170977 7 O pz 244 0.150458 9 O py
Vector 55 Occ=2.000000D+00 E=-1.308703D-01
MO Center= -1.3D-01, -4.8D-02, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.178221 11 C px
Vector 56 Occ=2.000000D+00 E=-4.893569D-02
MO Center= -2.1D-01, -3.7D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.183218 12 C px 210 0.180037 8 C px
214 0.179901 8 C px 326 -0.177815 12 C px
219 -0.158869 8 C py
Vector 57 Occ=0.000000D+00 E= 3.341778D-02
MO Center= 1.5D+00, 8.9D-01, 1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.281414 8 C pz 40 -0.255743 2 N px
161 0.232331 6 C py 36 -0.220055 2 N px
42 0.201270 2 N pz 307 -0.190221 11 C pz
38 0.171969 2 N pz 69 0.171045 3 O px
162 0.171208 6 C pz 11 0.166475 1 O px
Vector 58 Occ=0.000000D+00 E= 3.609188D-02
MO Center= -5.0D-01, 5.9D-01, -1.8D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.375945 14 N px 365 0.320670 14 N px
275 0.254628 10 C s 427 -0.250335 16 O px
398 -0.247248 15 O px 271 0.224300 10 C s
423 -0.219958 16 O px 394 -0.217587 15 O px
361 0.213817 14 N px 373 0.212682 14 N px
Vector 59 Occ=0.000000D+00 E= 8.281138D-02
MO Center= -7.1D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.264474 10 C s 479 -2.072490 20 H s
220 1.717886 8 C pz 489 -1.689323 21 H s
219 1.308397 8 C py 499 -1.259490 22 H s
161 -1.133423 6 C py 459 -1.074923 18 H s
271 0.906313 10 C s 246 -0.840198 9 O s
Vector 60 Occ=0.000000D+00 E= 1.035321D-01
MO Center= -3.2D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.748004 17 H s 133 -2.707981 5 C pz
479 -2.391305 20 H s 459 2.244756 18 H s
131 -2.065565 5 C px 275 1.902170 10 C s
102 1.790943 4 C px 161 1.783351 6 C py
217 -1.443695 8 C s 43 -1.435656 2 N s
Vector 61 Occ=0.000000D+00 E= 1.102988D-01
MO Center= -1.4D+00, -4.0D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.958889 13 H s 161 2.777061 6 C py
335 2.316259 12 C py 459 2.296751 18 H s
479 -2.291896 20 H s 489 2.151099 21 H s
469 -1.823188 19 H s 133 -1.339805 5 C pz
449 1.238520 17 H s 131 -1.073831 5 C px
Vector 62 Occ=0.000000D+00 E= 1.168128D-01
MO Center= -3.2D-01, -2.2D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.401072 10 C s 459 3.704842 18 H s
499 -3.420894 22 H s 479 3.345907 20 H s
219 3.260027 8 C py 335 3.199842 12 C py
352 -3.212600 13 H s 217 -2.826093 8 C s
489 -2.401310 21 H s 103 -2.206144 4 C py
Vector 63 Occ=0.000000D+00 E= 1.279600D-01
MO Center= -4.8D-01, 2.6D-01, 2.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.434068 13 H s 335 -3.345845 12 C py
275 3.034015 10 C s 220 2.916375 8 C pz
479 2.587717 20 H s 307 -2.509460 11 C pz
489 -2.214484 21 H s 449 2.027067 17 H s
469 -2.011957 19 H s 333 -1.938646 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300583D-01
MO Center= 6.1D-01, -1.7D+00, 1.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.633866 17 H s 133 -5.398996 5 C pz
459 -4.733097 18 H s 131 -4.585990 5 C px
352 -4.179110 13 H s 161 -4.119714 6 C py
335 3.602280 12 C py 219 2.886530 8 C py
217 -2.094257 8 C s 104 2.072309 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.378812D-01
MO Center= 2.0D-01, -8.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.182623 18 H s 499 2.931844 22 H s
489 -2.596325 21 H s 352 -2.212448 13 H s
161 1.925013 6 C py 335 1.620328 12 C py
278 1.153311 10 C pz 449 -0.993816 17 H s
131 0.958898 5 C px 220 0.875235 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.412007D-01
MO Center= -2.9D-01, -1.0D+00, -8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.192251 18 H s 161 3.277783 6 C py
499 2.467141 22 H s 104 -2.405514 4 C pz
307 -2.260839 11 C pz 489 -1.883719 21 H s
372 -1.684856 14 N s 275 1.583647 10 C s
479 -1.494587 20 H s 219 -1.351636 8 C py
Vector 67 Occ=0.000000D+00 E= 1.478248D-01
MO Center= -5.0D-02, -2.0D+00, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.114338 18 H s 219 4.789335 8 C py
43 -4.077998 2 N s 275 3.432192 10 C s
104 3.313336 4 C pz 130 3.160405 5 C s
217 -3.158831 8 C s 489 3.154108 21 H s
131 -3.026234 5 C px 277 2.947497 10 C py
Vector 68 Occ=0.000000D+00 E= 1.631979D-01
MO Center= 3.1D-01, 6.1D-02, 3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.581759 2 N s 459 -4.878595 18 H s
102 -4.364925 4 C px 104 -4.248967 4 C pz
161 -3.856056 6 C py 449 3.559572 17 H s
307 -3.478749 11 C pz 489 3.086580 21 H s
499 -2.283099 22 H s 372 -2.143178 14 N s
Vector 69 Occ=0.000000D+00 E= 1.801479D-01
MO Center= -1.7D-01, -1.8D+00, 4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.514216 18 H s 449 -3.341047 17 H s
160 3.171629 6 C px 131 3.034249 5 C px
489 -2.249205 21 H s 133 2.222400 5 C pz
479 2.206273 20 H s 499 -2.081671 22 H s
161 2.031084 6 C py 276 1.995584 10 C px
Vector 70 Occ=0.000000D+00 E= 1.809668D-01
MO Center= -5.0D-02, -8.3D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -4.239620 14 N s 161 4.093273 6 C py
307 -3.954774 11 C pz 479 3.116875 20 H s
489 -2.985242 21 H s 276 2.256679 10 C px
459 2.200115 18 H s 306 2.078866 11 C py
430 2.069338 16 O s 278 1.964993 10 C pz
Vector 71 Occ=0.000000D+00 E= 1.869994D-01
MO Center= -4.4D-02, 1.5D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.117364 11 C pz 372 5.521192 14 N s
217 -4.721790 8 C s 459 -4.410871 18 H s
161 -4.220648 6 C py 103 -3.899001 4 C py
352 3.707874 13 H s 304 -3.254633 11 C s
159 -3.056125 6 C s 219 2.853762 8 C py
Vector 72 Occ=0.000000D+00 E= 1.904367D-01
MO Center= -3.1D-01, -1.2D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.684141 10 C s 161 -5.877566 6 C py
459 -5.323062 18 H s 220 4.921289 8 C pz
219 3.990037 8 C py 278 2.616351 10 C pz
102 -2.457666 4 C px 306 -2.434178 11 C py
132 2.418672 5 C py 130 -2.319641 5 C s
Vector 73 Occ=0.000000D+00 E= 1.977793D-01
MO Center= -7.1D-01, 6.2D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.923246 2 N s 275 -4.704010 10 C s
220 -4.415432 8 C pz 372 4.238790 14 N s
307 4.136093 11 C pz 72 -2.715853 3 O s
102 -2.600583 4 C px 103 -2.522534 4 C py
217 -2.531405 8 C s 159 -2.196801 6 C s
Vector 74 Occ=0.000000D+00 E= 2.004645D-01
MO Center= -9.6D-01, -6.1D-01, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.016063 8 C pz 275 7.122973 10 C s
277 3.771605 10 C py 131 3.748434 5 C px
459 -3.538319 18 H s 219 3.326459 8 C py
499 -3.139869 22 H s 162 2.963123 6 C pz
489 2.913679 21 H s 101 -2.372642 4 C s
Vector 75 Occ=0.000000D+00 E= 2.010883D-01
MO Center= -2.4D-01, -2.7D+00, 5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.291220 10 C s 161 -6.717565 6 C py
43 5.406130 2 N s 219 5.288376 8 C py
459 -5.292927 18 H s 103 -4.060531 4 C py
102 -3.635471 4 C px 489 -3.616770 21 H s
217 -3.552613 8 C s 130 3.493437 5 C s
Vector 76 Occ=0.000000D+00 E= 2.103790D-01
MO Center= -4.8D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.951228 6 C pz 217 6.793038 8 C s
131 4.496320 5 C px 459 -4.291424 18 H s
275 -3.769658 10 C s 159 3.682954 6 C s
306 -3.693836 11 C py 132 2.909897 5 C py
336 -2.865981 12 C pz 489 2.793377 21 H s
Vector 77 Occ=0.000000D+00 E= 2.150315D-01
MO Center= -5.4D-01, -1.9D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.349179 10 C s 372 -6.368323 14 N s
307 -5.699229 11 C pz 479 -5.049913 20 H s
161 4.665822 6 C py 401 4.201778 15 O s
220 4.031547 8 C pz 217 3.877982 8 C s
132 3.739370 5 C py 219 -3.609451 8 C py
Vector 78 Occ=0.000000D+00 E= 2.194870D-01
MO Center= -9.0D-02, -1.2D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.684109 10 C s 401 -4.517638 15 O s
499 -3.492648 22 H s 132 3.470498 5 C py
334 -3.261889 12 C px 102 3.045541 4 C px
374 2.798794 14 N py 305 2.686709 11 C px
489 -2.582734 21 H s 162 2.387746 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.218537D-01
MO Center= -5.5D-01, -5.3D-01, 3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.761804 14 N s 307 7.295170 11 C pz
43 -7.030775 2 N s 104 6.838831 4 C pz
160 -5.668725 6 C px 219 -5.486015 8 C py
220 -5.234259 8 C pz 275 -3.940358 10 C s
336 -3.468495 12 C pz 401 -3.212990 15 O s
Vector 80 Occ=0.000000D+00 E= 2.289029D-01
MO Center= 3.5D-01, -6.7D-01, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.566511 8 C py 275 10.316587 10 C s
217 -9.852204 8 C s 131 -7.974926 5 C px
335 7.842544 12 C py 103 -6.633697 4 C py
162 -6.603170 6 C pz 305 6.552480 11 C px
133 -5.715467 5 C pz 352 -5.601263 13 H s
Vector 81 Occ=0.000000D+00 E= 2.334436D-01
MO Center= 1.6D-01, -7.9D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.418997 10 C s 217 8.055285 8 C s
132 7.282747 5 C py 220 6.575092 8 C pz
131 5.951223 5 C px 104 -5.901953 4 C pz
219 -5.815380 8 C py 130 -5.218817 5 C s
159 5.168895 6 C s 305 -5.094839 11 C px
Vector 82 Occ=0.000000D+00 E= 2.393857D-01
MO Center= 3.0D-01, 4.9D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.883239 2 N s 220 6.030148 8 C pz
102 -5.488682 4 C px 131 5.274382 5 C px
335 -4.239824 12 C py 352 3.608666 13 H s
101 -3.474954 4 C s 161 3.446067 6 C py
14 -3.234555 1 O s 72 -3.246627 3 O s
Vector 83 Occ=0.000000D+00 E= 2.408159D-01
MO Center= -4.6D-02, 3.7D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.530515 12 C py 43 8.487892 2 N s
352 -7.498390 13 H s 218 6.299063 8 C px
161 4.089085 6 C py 305 -3.923742 11 C px
104 -3.565664 4 C pz 334 3.307129 12 C px
499 3.108067 22 H s 72 -3.051500 3 O s
Vector 84 Occ=0.000000D+00 E= 2.441642D-01
MO Center= -1.4D-01, -1.1D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.911097 10 C s 449 6.494640 17 H s
217 -6.107395 8 C s 459 -5.815175 18 H s
161 -4.905072 6 C py 103 -4.634123 4 C py
306 4.387404 11 C py 131 -4.244049 5 C px
133 -4.225929 5 C pz 219 4.138513 8 C py
Vector 85 Occ=0.000000D+00 E= 2.513328D-01
MO Center= -8.4D-01, -7.2D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.549576 6 C pz 160 7.970528 6 C px
130 -7.090504 5 C s 335 -5.779671 12 C py
219 -5.535800 8 C py 103 5.488613 4 C py
217 5.288571 8 C s 131 5.084840 5 C px
430 4.892319 16 O s 218 -4.788198 8 C px
Vector 86 Occ=0.000000D+00 E= 2.530350D-01
MO Center= 1.8D-01, -1.8D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.910292 5 C pz 449 -10.008921 17 H s
459 8.321358 18 H s 43 6.788296 2 N s
104 -5.985005 4 C pz 131 5.957129 5 C px
161 5.944693 6 C py 275 5.764039 10 C s
220 3.206100 8 C pz 336 2.997065 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.589306D-01
MO Center= 4.3D-02, -4.1D-01, 9.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.014078 6 C pz 131 9.874637 5 C px
220 9.382713 8 C pz 217 9.099893 8 C s
130 -6.788959 5 C s 159 6.653218 6 C s
459 -6.562770 18 H s 104 -6.113695 4 C pz
103 5.944365 4 C py 101 -5.777654 4 C s
Vector 88 Occ=0.000000D+00 E= 2.678340D-01
MO Center= -4.4D-01, -4.8D-02, 1.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.801842 14 N s 305 8.835983 11 C px
102 8.135695 4 C px 131 -7.409743 5 C px
218 -6.286934 8 C px 334 -5.421505 12 C px
161 3.601616 6 C py 132 -3.530759 5 C py
307 3.219662 11 C pz 162 -3.134156 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.684768D-01
MO Center= -2.4D-01, -5.7D-01, -4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.304978 6 C pz 160 7.824398 6 C px
131 7.738625 5 C px 130 -6.967213 5 C s
217 6.638601 8 C s 132 6.239273 5 C py
489 -6.090584 21 H s 372 5.879651 14 N s
430 -5.536618 16 O s 101 -5.491944 4 C s
Vector 90 Occ=0.000000D+00 E= 2.766536D-01
MO Center= -2.0D-01, -4.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.224411 6 C pz 336 -8.058691 12 C pz
131 6.688226 5 C px 307 6.421837 11 C pz
217 5.154962 8 C s 132 4.180066 5 C py
133 -3.981090 5 C pz 352 -3.805799 13 H s
219 -3.744466 8 C py 102 -3.461845 4 C px
Vector 91 Occ=0.000000D+00 E= 2.829635D-01
MO Center= 1.8D-01, -1.0D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.488837 4 C pz 14 6.880981 1 O s
43 -6.749313 2 N s 46 -5.179850 2 N pz
45 5.149865 2 N py 336 -5.105268 12 C pz
161 -4.886744 6 C py 334 -4.415649 12 C px
133 -4.311314 5 C pz 307 4.212681 11 C pz
Vector 92 Occ=0.000000D+00 E= 2.864148D-01
MO Center= 3.1D-01, -9.7D-02, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 18.477612 8 C pz 372 -16.628728 14 N s
307 -16.535312 11 C pz 217 15.556667 8 C s
131 15.226778 5 C px 132 15.157004 5 C py
162 13.448013 6 C pz 160 12.089407 6 C px
101 -10.446726 4 C s 159 9.971485 6 C s
Vector 93 Occ=0.000000D+00 E= 2.873415D-01
MO Center= -1.4D-01, 1.7D-01, 8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.325289 8 C s 131 16.715214 5 C px
132 15.121333 5 C py 104 -14.721116 4 C pz
162 14.715907 6 C pz 160 14.429213 6 C px
130 -14.193975 5 C s 220 13.133417 8 C pz
101 -11.896424 4 C s 219 -10.514695 8 C py
Vector 94 Occ=0.000000D+00 E= 2.913220D-01
MO Center= 3.4D-01, 1.6D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.590563 2 N s 102 -8.242496 4 C px
219 7.880163 8 C py 161 -7.766731 6 C py
306 -6.780992 11 C py 372 5.970189 14 N s
104 -5.328921 4 C pz 335 5.157412 12 C py
459 -5.106783 18 H s 14 -5.025961 1 O s
Vector 95 Occ=0.000000D+00 E= 2.952332D-01
MO Center= -2.7D-01, -6.3D-02, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.430447 11 C pz 103 -11.385984 4 C py
220 -9.736795 8 C pz 161 -9.509149 6 C py
217 -9.239498 8 C s 219 9.092491 8 C py
372 8.819576 14 N s 104 7.021554 4 C pz
45 6.643415 2 N py 131 -6.613194 5 C px
Vector 96 Occ=0.000000D+00 E= 3.019193D-01
MO Center= 5.8D-02, -1.4D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.799187 2 N s 220 -10.713984 8 C pz
102 -8.456748 4 C px 219 -8.006227 8 C py
372 -7.799723 14 N s 306 7.245821 11 C py
275 -7.185865 10 C s 14 -6.889096 1 O s
104 -6.474983 4 C pz 217 -6.216114 8 C s
Vector 97 Occ=0.000000D+00 E= 3.069479D-01
MO Center= -2.0D-01, -9.6D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.881002 5 C px 162 11.813722 6 C pz
372 11.462982 14 N s 219 -10.906589 8 C py
307 9.765121 11 C pz 217 9.478631 8 C s
130 -8.637504 5 C s 43 8.384169 2 N s
336 -7.993380 12 C pz 101 -7.102975 4 C s
Vector 98 Occ=0.000000D+00 E= 3.135520D-01
MO Center= 3.5D-01, -5.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.106144 8 C py 307 9.003869 11 C pz
372 8.896053 14 N s 161 -6.095311 6 C py
306 -5.863851 11 C py 275 5.718414 10 C s
217 -4.884074 8 C s 159 -4.654224 6 C s
305 4.216339 11 C px 401 -4.186896 15 O s
Vector 99 Occ=0.000000D+00 E= 3.241307D-01
MO Center= 4.0D-01, 1.9D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.176021 2 N s 162 6.431772 6 C pz
104 -6.369056 4 C pz 130 -4.946413 5 C s
220 4.561214 8 C pz 132 4.487441 5 C py
160 4.253180 6 C px 102 -4.072673 4 C px
372 -3.987945 14 N s 97 -3.947761 4 C s
Vector 100 Occ=0.000000D+00 E= 3.309522D-01
MO Center= -5.8D-01, -7.3D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.713228 10 C s 219 9.804501 8 C py
307 -9.094737 11 C pz 220 7.461130 8 C pz
372 -7.059577 14 N s 336 6.949664 12 C pz
162 -6.000661 6 C pz 217 -5.240282 8 C s
160 -4.919876 6 C px 430 4.810748 16 O s
Vector 101 Occ=0.000000D+00 E= 3.359927D-01
MO Center= 4.3D-01, -2.5D-01, 7.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.243415 8 C s 219 -16.370439 8 C py
43 -15.520723 2 N s 103 14.274133 4 C py
162 12.432775 6 C pz 131 11.308139 5 C px
160 11.358942 6 C px 372 10.086242 14 N s
130 -9.886333 5 C s 161 8.966026 6 C py
Vector 102 Occ=0.000000D+00 E= 3.393612D-01
MO Center= 4.2D-01, 1.8D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.393347 8 C s 219 -11.315944 8 C py
131 10.814217 5 C px 162 10.419267 6 C pz
104 -10.272874 4 C pz 130 -8.197150 5 C s
160 7.722243 6 C px 220 7.724144 8 C pz
101 -7.391928 4 C s 132 7.336160 5 C py
Vector 103 Occ=0.000000D+00 E= 3.452052D-01
MO Center= -6.4D-01, -4.8D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.233670 14 N s 43 6.168669 2 N s
307 5.820751 11 C pz 401 -5.788860 15 O s
132 -4.194084 5 C py 159 -3.875094 6 C s
304 -3.801551 11 C s 217 -3.520741 8 C s
374 3.490822 14 N py 213 -3.114260 8 C s
Vector 104 Occ=0.000000D+00 E= 3.533098D-01
MO Center= -4.2D-01, -3.3D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.356270 10 C s 307 -8.274320 11 C pz
220 7.984184 8 C pz 104 -7.333984 4 C pz
336 5.837530 12 C pz 43 5.078943 2 N s
133 4.385323 5 C pz 306 4.245333 11 C py
305 -3.484631 11 C px 162 -3.401160 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.627074D-01
MO Center= -2.6D-01, -7.0D-02, -7.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.520403 8 C pz 275 12.746346 10 C s
131 10.461264 5 C px 307 -9.761339 11 C pz
101 -9.408653 4 C s 132 9.385207 5 C py
130 -9.321848 5 C s 160 8.598919 6 C px
162 8.584757 6 C pz 104 -7.661779 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.688655D-01
MO Center= -1.4D-01, -2.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.886642 5 C px 217 10.038531 8 C s
220 8.226482 8 C pz 132 7.351006 5 C py
101 -6.971582 4 C s 162 6.774454 6 C pz
130 -6.711533 5 C s 305 -6.241492 11 C px
103 6.109492 4 C py 104 -6.071909 4 C pz
Vector 107 Occ=0.000000D+00 E= 3.714652D-01
MO Center= -1.3D-01, 6.2D-02, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.105201 14 N s 217 -6.550256 8 C s
220 -6.343318 8 C pz 307 6.038968 11 C pz
336 5.810016 12 C pz 132 -5.545609 5 C py
131 -5.052940 5 C px 159 -4.998420 6 C s
162 -4.894832 6 C pz 275 -4.880752 10 C s
Vector 108 Occ=0.000000D+00 E= 3.777964D-01
MO Center= 2.4D-01, 5.7D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 7.800603 12 C pz 307 -6.251545 11 C pz
374 5.022920 14 N py 219 4.878670 8 C py
103 -4.685249 4 C py 334 4.464546 12 C px
104 -3.848282 4 C pz 217 -3.564153 8 C s
132 3.509897 5 C py 161 -3.474852 6 C py
Vector 109 Occ=0.000000D+00 E= 3.821183D-01
MO Center= 5.7D-01, -3.4D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 17.726988 5 C px 220 14.466088 8 C pz
217 13.658028 8 C s 162 11.158578 6 C pz
132 10.204352 5 C py 160 8.991633 6 C px
306 -8.980784 11 C py 133 8.660415 5 C pz
101 -8.557120 4 C s 130 -8.578761 5 C s
Vector 110 Occ=0.000000D+00 E= 3.858849D-01
MO Center= -3.6D-01, -1.3D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.264614 5 C px 336 -8.499371 12 C pz
275 -8.391135 10 C s 130 -7.911455 5 C s
217 7.925576 8 C s 162 7.440763 6 C pz
220 7.441662 8 C pz 160 7.000046 6 C px
218 -6.944196 8 C px 334 -6.197103 12 C px
Vector 111 Occ=0.000000D+00 E= 3.927878D-01
MO Center= -5.0D-02, -5.1D-01, 8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.664771 10 C s 217 -9.676046 8 C s
219 9.467881 8 C py 132 -7.726152 5 C py
162 -6.032722 6 C pz 131 -5.855193 5 C px
130 5.797781 5 C s 305 5.339787 11 C px
159 -5.231254 6 C s 220 -5.159045 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.955279D-01
MO Center= 2.4D-01, 2.3D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.880981 8 C py 161 9.599841 6 C py
130 -8.719691 5 C s 220 7.821007 8 C pz
104 -7.476062 4 C pz 101 -6.966547 4 C s
43 5.861883 2 N s 162 5.869031 6 C pz
103 5.684099 4 C py 131 5.158611 5 C px
Vector 113 Occ=0.000000D+00 E= 3.967434D-01
MO Center= 2.8D-01, 4.0D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.735023 10 C s 220 10.516298 8 C pz
219 7.640325 8 C py 307 -5.496871 11 C pz
335 5.406995 12 C py 132 5.204067 5 C py
104 -4.838869 4 C pz 130 -4.806806 5 C s
306 -4.315094 11 C py 162 4.031907 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.017356D-01
MO Center= -2.4D-01, -1.3D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.711773 10 C s 220 12.009652 8 C pz
335 -9.309812 12 C py 218 -8.978513 8 C px
130 -8.922606 5 C s 162 8.696492 6 C pz
160 7.693544 6 C px 161 -7.697063 6 C py
334 -7.708924 12 C px 132 7.231964 5 C py
Vector 115 Occ=0.000000D+00 E= 4.156946D-01
MO Center= -7.5D-01, -4.8D-01, 2.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -16.010108 11 C pz 220 15.173836 8 C pz
217 12.327138 8 C s 103 11.566205 4 C py
104 -9.987685 4 C pz 162 9.601932 6 C pz
130 -9.552726 5 C s 372 -9.550184 14 N s
160 8.925078 6 C px 101 -8.638497 4 C s
Vector 116 Occ=0.000000D+00 E= 4.183121D-01
MO Center= 2.4D-01, 7.2D-02, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.634598 12 C py 336 -5.508580 12 C pz
275 4.998444 10 C s 133 -4.760960 5 C pz
104 4.411502 4 C pz 352 -4.133292 13 H s
155 3.933992 6 C s 161 -3.743794 6 C py
305 3.718777 11 C px 449 3.405349 17 H s
Vector 117 Occ=0.000000D+00 E= 4.215963D-01
MO Center= -5.0D-01, -4.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 12.101663 6 C py 307 -9.455265 11 C pz
459 8.618464 18 H s 305 5.801625 11 C px
220 5.572955 8 C pz 275 5.244442 10 C s
306 5.200551 11 C py 46 -4.759945 2 N pz
217 -4.773649 8 C s 14 4.474710 1 O s
Vector 118 Occ=0.000000D+00 E= 4.241628D-01
MO Center= -5.3D-01, -4.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.669785 4 C py 220 7.234813 8 C pz
45 -6.522755 2 N py 217 6.511604 8 C s
307 -5.901443 11 C pz 161 5.804474 6 C py
372 -5.561739 14 N s 335 -5.459217 12 C py
131 5.111250 5 C px 133 4.969977 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.338583D-01
MO Center= -2.3D-01, -2.9D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.556207 14 N py 133 6.840002 5 C pz
430 6.516712 16 O s 104 -6.424641 4 C pz
217 6.241083 8 C s 131 6.010596 5 C px
219 -5.967828 8 C py 401 -5.979048 15 O s
449 -5.375150 17 H s 306 -5.268769 11 C py
Vector 120 Occ=0.000000D+00 E= 4.388821D-01
MO Center= 1.8D-01, -3.3D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.157095 5 C py 220 9.437627 8 C pz
217 7.035488 8 C s 162 6.235618 6 C pz
160 6.020445 6 C px 449 5.570509 17 H s
102 5.236939 4 C px 130 -5.003225 5 C s
336 -4.941237 12 C pz 126 -4.711192 5 C s
Vector 121 Occ=0.000000D+00 E= 4.422459D-01
MO Center= 3.5D-02, 4.1D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.428011 14 N s 132 6.254034 5 C py
220 5.855407 8 C pz 162 5.802905 6 C pz
373 5.465775 14 N px 306 -5.086778 11 C py
160 4.681734 6 C px 46 -4.439455 2 N pz
217 4.288891 8 C s 305 -4.275351 11 C px
Vector 122 Occ=0.000000D+00 E= 4.447015D-01
MO Center= -3.8D-01, 2.1D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.241741 8 C py 104 7.998805 4 C pz
335 8.037807 12 C py 131 -7.648391 5 C px
162 -7.210412 6 C pz 132 -7.108302 5 C py
306 -6.542666 11 C py 374 5.112943 14 N py
217 -4.840035 8 C s 130 4.733946 5 C s
Vector 123 Occ=0.000000D+00 E= 4.513889D-01
MO Center= 1.5D-01, -2.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.697378 4 C pz 220 -7.583763 8 C pz
133 -7.172968 5 C pz 336 -7.151032 12 C pz
374 6.669835 14 N py 219 5.815072 8 C py
372 -5.673335 14 N s 306 -5.450919 11 C py
46 -5.196997 2 N pz 430 4.544825 16 O s
Vector 124 Occ=0.000000D+00 E= 4.524361D-01
MO Center= -1.1D+00, -6.4D-02, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.186609 10 C s 218 8.475269 8 C px
160 -6.905071 6 C px 220 -6.919874 8 C pz
375 6.193769 14 N pz 372 -5.958970 14 N s
430 5.342730 16 O s 307 -5.289243 11 C pz
130 4.882915 5 C s 305 -4.299830 11 C px
Vector 125 Occ=0.000000D+00 E= 4.594390D-01
MO Center= -1.5D+00, -4.9D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.605719 8 C pz 307 -10.064673 11 C pz
159 5.524829 6 C s 217 4.815676 8 C s
275 4.552615 10 C s 300 -4.331215 11 C s
188 -4.299039 7 O s 218 -4.306644 8 C px
335 4.303239 12 C py 248 -4.076584 9 O py
Vector 126 Occ=0.000000D+00 E= 4.650872D-01
MO Center= -7.8D-01, -1.3D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.608421 6 C pz 131 7.968195 5 C px
43 -7.195717 2 N s 217 6.274064 8 C s
372 6.103152 14 N s 219 -5.535477 8 C py
430 -4.947670 16 O s 14 4.235410 1 O s
132 3.871231 5 C py 103 3.815230 4 C py
Vector 127 Occ=0.000000D+00 E= 4.664059D-01
MO Center= 2.4D-01, -2.1D-01, 7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.928448 8 C s 103 14.563941 4 C py
220 13.582821 8 C pz 219 -12.328378 8 C py
131 12.006605 5 C px 130 -10.299316 5 C s
159 9.228045 6 C s 162 9.115830 6 C pz
101 -9.061849 4 C s 45 -8.480632 2 N py
Vector 128 Occ=0.000000D+00 E= 4.741116D-01
MO Center= -1.6D-01, -4.5D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.204340 2 N s 131 9.121881 5 C px
162 8.200954 6 C pz 336 -7.641498 12 C pz
217 6.253890 8 C s 72 -5.887687 3 O s
307 5.653658 11 C pz 219 -5.377864 8 C py
449 -5.141180 17 H s 133 4.796729 5 C pz
Vector 129 Occ=0.000000D+00 E= 4.781319D-01
MO Center= -2.4D-01, 2.1D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.833633 14 N s 375 6.036618 14 N pz
401 -5.872920 15 O s 336 4.808218 12 C pz
300 -4.306490 11 C s 43 -4.057525 2 N s
271 -3.664805 10 C s 219 -3.457717 8 C py
218 -3.415807 8 C px 220 -3.328726 8 C pz
Vector 130 Occ=0.000000D+00 E= 4.800546D-01
MO Center= 2.4D-01, 2.2D-01, -2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.339370 8 C pz 131 13.389582 5 C px
104 -12.211922 4 C pz 217 11.587935 8 C s
307 -10.073959 11 C pz 132 8.798838 5 C py
101 -8.647362 4 C s 130 -8.612707 5 C s
306 -7.461018 11 C py 162 7.204185 6 C pz
Vector 131 Occ=0.000000D+00 E= 4.849936D-01
MO Center= 7.8D-03, -1.2D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.267054 14 N s 43 7.941165 2 N s
430 -6.545487 16 O s 161 5.490369 6 C py
307 4.481217 11 C pz 14 -4.401401 1 O s
335 4.414755 12 C py 220 -4.216770 8 C pz
155 -4.107385 6 C s 219 -3.947626 8 C py
Vector 132 Occ=0.000000D+00 E= 4.935596D-01
MO Center= 2.7D-02, -3.5D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.117456 6 C px 131 14.243416 5 C px
217 12.696272 8 C s 132 11.153714 5 C py
133 10.629784 5 C pz 220 10.682333 8 C pz
101 -9.604556 4 C s 130 -9.140104 5 C s
162 8.604836 6 C pz 334 -8.490283 12 C px
Vector 133 Occ=0.000000D+00 E= 4.983021D-01
MO Center= -6.6D-01, -7.4D-02, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.327008 14 N s 162 -11.111273 6 C pz
217 -11.106975 8 C s 160 -9.577448 6 C px
220 -9.569874 8 C pz 218 9.240828 8 C px
132 -9.067417 5 C py 188 7.410294 7 O s
307 7.270016 11 C pz 430 -7.113724 16 O s
Vector 134 Occ=0.000000D+00 E= 5.043938D-01
MO Center= -6.2D-02, 6.2D-02, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.466880 14 N s 43 11.316671 2 N s
217 -10.139957 8 C s 131 -9.838031 5 C px
103 -9.107427 4 C py 160 -8.753772 6 C px
72 -7.611400 3 O s 130 7.317591 5 C s
132 -7.141649 5 C py 430 -6.921477 16 O s
center of mass
--------------
x = -0.10471776 y = -0.07401925 z = 0.03687020
moments of inertia (a.u.)
------------------
4234.735790905299 -844.533121322912 -1133.568809548368
-844.533121322912 4206.910506364258 -244.490153598280
-1133.568809548368 -244.490153598280 2940.328702896893
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.067816 7.405696 7.405696 -14.743576
1 0 1 0 -0.957858 8.638699 8.638699 -18.235256
1 0 0 1 -0.637656 -1.666150 -1.666150 2.694645
2 2 0 0 -83.457889 -414.846091 -414.846091 746.234292
2 1 1 0 -8.232162 -224.666782 -224.666782 441.101401
2 1 0 1 -9.268646 -289.593094 -289.593094 569.917543
2 0 2 0 -73.955244 -443.846028 -443.846028 813.736811
2 0 1 1 3.279770 -70.363487 -70.363487 144.006743
2 0 0 2 -90.692099 -755.931898 -755.931898 1421.171697
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.305607 0.757729 5.783003 -0.000318 0.000157 -0.000389
2 N 3.547732 1.876474 3.885826 0.000084 -0.000300 0.000223
3 O 4.389579 3.948760 3.228050 0.000040 0.000221 -0.000171
4 C 1.565589 0.693213 2.352853 -0.000001 0.000253 0.000544
5 C 0.605946 -1.618956 3.105623 -0.000516 -0.000186 -0.000182
6 C -1.683356 -2.618115 1.867279 0.000306 0.000589 0.000757
7 O -4.081106 -1.912854 3.226804 0.000192 -0.000060 -0.000202
8 C -1.728534 -1.826324 -0.823300 -0.000932 -0.000213 -0.000016
9 O -3.115036 -3.301064 -2.468334 -0.000094 0.000153 0.000234
10 C -1.696838 -5.204606 -3.742018 0.000506 0.000289 -0.000046
11 C -0.684575 0.481775 -1.498654 0.000438 -0.000023 -0.000213
12 C 0.852171 1.911054 0.123699 0.000590 -0.000614 -0.000212
13 H 1.505398 3.763755 -0.380285 -0.000300 0.000349 -0.000010
14 N -1.107424 1.542619 -4.015788 -0.000080 -0.000081 -0.000041
15 O -1.461892 3.837547 -4.179603 -0.000060 0.000073 0.000277
16 O -1.061695 0.125660 -5.858738 0.000315 -0.000194 -0.000102
17 H 1.425259 -2.602298 4.688171 0.000055 -0.000129 -0.000189
18 H -1.790663 -4.672672 1.990763 0.000121 -0.000255 -0.000384
19 H -4.045015 -0.099881 3.375140 0.000047 -0.000083 -0.000076
20 H -3.043887 -6.280404 -4.868156 -0.000124 -0.000056 0.000180
21 H -0.782850 -6.473117 -2.388407 -0.000143 -0.000015 0.000026
22 H -0.280056 -4.358761 -4.975197 -0.000126 0.000125 -0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.53 |
----------------------------------------
| WALL | 0.01 | 19.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -831.89949929 -2.8D-05 0.00054 0.00014 0.01011 0.03238 2899.0
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 1.23257 -0.00050
2 Stretch 2 3 1.23376 0.00026
3 Stretch 2 4 1.46640 -0.00029
4 Stretch 4 5 1.38334 0.00019
5 Stretch 4 12 1.39619 -0.00009
6 Stretch 5 6 1.47532 -0.00042
7 Stretch 5 17 1.07707 -0.00006
8 Stretch 6 7 1.50559 -0.00037
9 Stretch 6 8 1.48436 -0.00014
10 Stretch 6 18 1.09067 0.00022
11 Stretch 7 19 0.96278 -0.00009
12 Stretch 8 9 1.38027 -0.00054
13 Stretch 8 11 1.38734 -0.00003
14 Stretch 9 10 1.42554 -0.00026
15 Stretch 10 20 1.08965 0.00001
16 Stretch 10 21 1.09436 -0.00004
17 Stretch 10 22 1.09009 -0.00003
18 Stretch 11 12 1.40371 -0.00019
19 Stretch 11 14 1.46269 -0.00023
20 Stretch 12 13 1.07323 0.00023
21 Stretch 14 15 1.23188 0.00006
22 Stretch 14 16 1.23042 0.00021
23 Bend 1 2 3 122.63096 0.00011
24 Bend 1 2 4 118.57026 -0.00008
25 Bend 2 4 5 118.74794 0.00022
26 Bend 2 4 12 117.62655 -0.00013
27 Bend 3 2 4 118.79878 -0.00003
28 Bend 4 5 6 119.37464 0.00001
29 Bend 4 5 17 120.22841 0.00004
30 Bend 4 12 11 115.13001 0.00000
31 Bend 4 12 13 122.99207 0.00008
32 Bend 5 4 12 123.52458 -0.00010
33 Bend 5 6 7 113.01256 -0.00000
34 Bend 5 6 8 109.76206 0.00010
35 Bend 5 6 18 111.92501 0.00003
36 Bend 6 5 17 120.18235 -0.00004
37 Bend 6 7 19 105.61955 -0.00007
38 Bend 6 8 9 116.99518 -0.00003
39 Bend 6 8 11 119.28731 0.00003
40 Bend 7 6 8 112.01181 -0.00007
41 Bend 7 6 18 100.05504 0.00007
42 Bend 8 6 18 109.75595 -0.00015
43 Bend 8 9 10 114.69987 -0.00030
44 Bend 8 11 12 123.19594 -0.00000
45 Bend 8 11 14 120.76773 0.00008
46 Bend 9 8 11 123.15945 0.00001
47 Bend 9 10 20 106.46044 -0.00010
48 Bend 9 10 21 110.89345 -0.00003
49 Bend 9 10 22 110.79178 -0.00006
50 Bend 11 12 13 121.79130 -0.00007
51 Bend 11 14 15 117.75776 -0.00017
52 Bend 11 14 16 119.00627 -0.00001
53 Bend 12 11 14 116.02671 -0.00008
54 Bend 15 14 16 123.22916 0.00017
55 Bend 20 10 21 109.06387 -0.00003
56 Bend 20 10 22 109.69751 0.00009
57 Bend 21 10 22 109.86057 0.00012
58 Torsion 1 2 4 5 0.59895 -0.00007
59 Torsion 1 2 4 12 -175.87836 -0.00002
60 Torsion 2 4 5 6 169.07805 -0.00004
61 Torsion 2 4 5 17 -5.60955 -0.00007
62 Torsion 2 4 12 11 168.44729 0.00004
63 Torsion 2 4 12 13 -8.21981 -0.00007
64 Torsion 3 2 4 5 -179.38568 -0.00004
65 Torsion 3 2 4 12 4.13702 0.00002
66 Torsion 4 5 6 7 -92.56980 0.00001
67 Torsion 4 5 6 8 33.25313 -0.00001
68 Torsion 4 5 6 18 155.37892 -0.00010
69 Torsion 4 12 11 8 8.71415 0.00001
70 Torsion 4 12 11 14 -170.16363 -0.00001
71 Torsion 5 4 12 11 -7.84766 0.00008
72 Torsion 5 4 12 13 175.48524 -0.00003
73 Torsion 5 6 7 19 54.48979 0.00001
74 Torsion 5 6 8 9 155.95131 0.00001
75 Torsion 5 6 8 11 -32.34245 0.00008
76 Torsion 6 5 4 12 -14.66613 -0.00009
77 Torsion 6 8 9 10 -93.95955 -0.00008
78 Torsion 6 8 11 12 12.79566 -0.00015
79 Torsion 6 8 11 14 -168.37795 -0.00013
80 Torsion 7 6 5 17 82.12029 0.00005
81 Torsion 7 6 8 9 -77.65710 0.00003
82 Torsion 7 6 8 11 94.04913 0.00010
83 Torsion 8 6 5 17 -152.05678 0.00003
84 Torsion 8 6 7 19 -70.11668 -0.00007
85 Torsion 8 9 10 20 176.49775 -0.00010
86 Torsion 8 9 10 21 57.98601 0.00001
87 Torsion 8 9 10 22 -64.28460 -0.00008
88 Torsion 8 11 12 13 -174.57468 0.00013
89 Torsion 8 11 14 15 140.55144 -0.00005
90 Torsion 8 11 14 16 -40.36647 -0.00017
91 Torsion 9 8 6 18 32.54257 0.00000
92 Torsion 9 8 11 12 -176.03617 -0.00008
93 Torsion 9 8 11 14 2.79022 -0.00006
94 Torsion 10 9 8 11 94.68383 -0.00016
95 Torsion 11 8 6 18 -155.75119 0.00007
96 Torsion 12 4 5 17 170.64628 -0.00012
97 Torsion 12 11 14 15 -40.54146 -0.00003
98 Torsion 12 11 14 16 138.54063 -0.00014
99 Torsion 13 12 11 14 6.54754 0.00011
100 Torsion 17 5 6 18 -29.93099 -0.00006
101 Torsion 18 6 7 19 173.65422 0.00009
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.59231E-07
Largest S eigenvalue : 6.15535E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.59D-07 1.50D-06 2.19D-06 5.68D-06 6.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2775.8
Time prior to 1st pass: 2775.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8992852590 -1.86D+03 1.30D-04 1.62D-03 2785.6
d= 0,ls=0.0,diis 2 -831.8995150921 -2.30D-04 1.91D-05 2.71D-05 2795.4
d= 0,ls=0.0,diis 3 -831.8995145684 5.24D-07 1.25D-05 4.57D-05 2805.1
d= 0,ls=0.0,diis 4 -831.8995173994 -2.83D-06 5.46D-06 1.85D-05 2814.9
d= 0,ls=0.0,diis 5 -831.8995191316 -1.73D-06 1.99D-06 1.64D-06 2824.7
d= 0,ls=0.0,diis 6 -831.8995192729 -1.41D-07 9.04D-07 1.61D-07 2834.4
Total DFT energy = -831.899519272907
One electron energy = -3196.293828698261
Coulomb energy = 1441.680851116916
Exchange-Corr. energy = -106.108553067843
Nuclear repulsion energy = 1028.822011376281
Numeric. integr. density = 112.000058722683
Total iterative time = 58.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004188D+01
MO Center= 3.2D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565190 5 C s 118 0.452642 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108976D+00
MO Center= -6.3D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389657 14 N s 422 0.269353 16 O s
393 0.266396 15 O s 368 0.164710 14 N s
426 0.157925 16 O s 397 0.152555 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101801D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390640 2 N s 6 0.268297 1 O s
64 0.266823 3 O s 10 0.157574 1 O s
68 0.155919 3 O s 39 0.150436 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396786D-01
MO Center= -1.2D+00, -9.2D-01, -1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.418635 9 O s 242 0.264858 9 O s
393 -0.205119 15 O s 422 0.183388 16 O s
Vector 19 Occ=2.000000D+00 E=-9.314943D-01
MO Center= -8.7D-01, 1.5D-01, -2.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.309839 16 O s 393 -0.295815 15 O s
238 -0.272900 9 O s 426 0.222410 16 O s
397 -0.207524 15 O s 242 -0.178893 9 O s
366 -0.156491 14 N py
Vector 20 Occ=2.000000D+00 E=-9.264362D-01
MO Center= 2.1D+00, 1.2D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356936 1 O s 64 -0.358073 3 O s
10 0.264293 1 O s 68 -0.265135 3 O s
37 -0.162734 2 N py
Vector 21 Occ=2.000000D+00 E=-8.706875D-01
MO Center= -1.9D+00, -9.1D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503144 7 O s 184 0.347917 7 O s
176 -0.170761 7 O s 151 0.167678 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489527D-01
MO Center= 1.1D-01, 2.0D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.252378 11 C s 93 0.240785 4 C s
325 0.212529 12 C s
Vector 23 Occ=2.000000D+00 E=-6.939724D-01
MO Center= 3.4D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249297 4 C s 296 -0.241897 11 C s
372 0.156191 14 N s
Vector 24 Occ=2.000000D+00 E=-6.435156D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267911 6 C s 209 0.203797 8 C s
122 0.162408 5 C s
Vector 25 Occ=2.000000D+00 E=-5.999915D-01
MO Center= -4.3D-01, -1.6D+00, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352955 10 C s
Vector 26 Occ=2.000000D+00 E=-5.758821D-01
MO Center= 9.2D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286528 12 C s 364 -0.221495 14 N s
Vector 27 Occ=2.000000D+00 E=-5.363295D-01
MO Center= 3.6D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212283 5 C s 209 0.206511 8 C s
267 0.198315 10 C s 35 0.194481 2 N s
238 -0.164114 9 O s
Vector 28 Occ=2.000000D+00 E=-5.010976D-01
MO Center= -4.6D-01, -4.1D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248406 6 C s 325 0.171998 12 C s
Vector 29 Occ=2.000000D+00 E=-4.592174D-01
MO Center= 3.1D-02, 4.5D-01, -9.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218438 16 O s 422 0.201744 16 O s
364 -0.196694 14 N s 397 0.170787 15 O s
393 0.162112 15 O s
Vector 30 Occ=2.000000D+00 E=-4.450597D-01
MO Center= 9.5D-01, 7.5D-01, 6.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.193801 1 O s 68 0.183197 3 O s
6 0.177253 1 O s 64 0.166820 3 O s
35 -0.164421 2 N s
Vector 31 Occ=2.000000D+00 E=-4.177100D-01
MO Center= -5.4D-01, 3.5D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.271599 14 N px 361 0.178875 14 N px
369 0.171497 14 N px 220 0.166563 8 C pz
394 0.150247 15 O px
Vector 32 Occ=2.000000D+00 E=-4.087438D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.231414 2 N px 38 -0.188961 2 N pz
32 0.151888 2 N px
Vector 33 Occ=2.000000D+00 E=-4.040648D-01
MO Center= -5.0D-01, -4.9D-01, -1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.137482 9 O pz 240 0.130418 9 O py
426 0.127621 16 O s
Vector 34 Occ=2.000000D+00 E=-4.019539D-01
MO Center= -2.3D-02, 8.4D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.205088 15 O s 366 0.189544 14 N py
395 -0.177443 15 O py 393 -0.170922 15 O s
426 0.170955 16 O s 425 -0.151433 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930776D-01
MO Center= 1.5D+00, 9.5D-01, 1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.228785 1 O s 68 -0.201154 3 O s
6 0.183287 1 O s 9 0.167229 1 O pz
37 0.161097 2 N py 64 -0.160381 3 O s
38 -0.156969 2 N pz 66 -0.156523 3 O py
Vector 36 Occ=2.000000D+00 E=-3.818388D-01
MO Center= 3.1D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.187666 4 C s
Vector 37 Occ=2.000000D+00 E=-3.674973D-01
MO Center= -1.1D+00, -7.6D-01, 3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211890 7 O py
Vector 38 Occ=2.000000D+00 E=-3.550291D-01
MO Center= -5.6D-01, -1.2D+00, -4.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.161896 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494379D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189197 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.192708D-01
MO Center= -3.6D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.144081 10 C py 497 0.134562 22 H s
Vector 41 Occ=2.000000D+00 E=-3.072449D-01
MO Center= -8.7D-01, -1.3D+00, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182290 6 C py 181 0.163294 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016233D-01
MO Center= -1.7D-01, -2.4D-01, 3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.151223 12 C py
Vector 43 Occ=2.000000D+00 E=-2.629439D-01
MO Center= -5.6D-02, -6.0D-01, 9.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167980 17 H s 125 0.156575 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.444183D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.241893 9 O px 243 0.211781 9 O px
235 0.166887 9 O px 268 -0.159542 10 C px
477 0.158369 20 H s
Vector 45 Occ=2.000000D+00 E=-2.352960D-01
MO Center= -9.5D-01, -8.4D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.182226 7 O py 184 -0.177140 7 O s
457 0.153104 18 H s
Vector 46 Occ=2.000000D+00 E=-2.178359D-01
MO Center= -3.5D-01, 7.9D-02, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144023 12 C px
Vector 47 Occ=2.000000D+00 E=-2.025314D-01
MO Center= -5.6D-01, 6.9D-01, -2.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.234570 15 O px 398 0.211401 15 O px
423 -0.181125 16 O px 425 0.165714 16 O pz
427 -0.165116 16 O px 390 0.161807 15 O px
396 0.155692 15 O pz
Vector 48 Occ=2.000000D+00 E=-1.981202D-01
MO Center= -3.5D-01, 7.4D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.238588 16 O px 372 0.234177 14 N s
427 -0.218192 16 O px 394 0.195562 15 O px
307 0.191577 11 C pz 398 0.180374 15 O px
419 -0.164346 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947742D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.240599 3 O px 69 0.219866 3 O px
7 -0.202256 1 O px 11 -0.184824 1 O px
9 0.180661 1 O pz 61 0.165566 3 O px
13 0.162648 1 O pz 67 -0.157330 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923255D-01
MO Center= 1.5D+00, 1.2D+00, 1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.192535 3 O pz 7 0.185498 1 O px
71 0.184472 3 O pz 11 0.167593 1 O px
43 0.164981 2 N s 65 0.155884 3 O px
Vector 51 Occ=2.000000D+00 E=-1.808034D-01
MO Center= -5.7D-01, 4.9D-01, -1.5D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.249525 15 O pz 424 0.249135 16 O py
400 0.235482 15 O pz 428 0.223326 16 O py
420 0.174423 16 O py 392 0.172481 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.744659D-01
MO Center= -1.3D+00, -8.6D-01, -3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.196356 8 C py 183 0.191074 7 O pz
162 0.190087 6 C pz 187 0.179477 7 O pz
241 0.163800 9 O pz 181 0.155055 7 O px
245 0.155089 9 O pz 240 -0.153623 9 O py
244 -0.152560 9 O py
Vector 53 Occ=2.000000D+00 E=-1.716018D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.260848 1 O py 67 -0.258224 3 O pz
12 0.236836 1 O py 71 -0.236876 3 O pz
131 -0.183649 5 C px 4 0.182331 1 O py
63 -0.179667 3 O pz 7 0.178227 1 O px
11 0.172021 1 O px 65 -0.158194 3 O px
Vector 54 Occ=2.000000D+00 E=-1.445685D-01
MO Center= -1.4D+00, -1.2D+00, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.245669 7 O pz 187 0.240796 7 O pz
241 -0.201112 9 O pz 245 -0.200610 9 O pz
179 0.171221 7 O pz 244 0.150526 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310086D-01
MO Center= -1.3D-01, -4.7D-02, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.178743 11 C px
Vector 56 Occ=2.000000D+00 E=-4.912529D-02
MO Center= -2.1D-01, -3.7D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.182957 12 C px 210 0.180416 8 C px
214 0.179999 8 C px 326 -0.177700 12 C px
219 -0.158075 8 C py
Vector 57 Occ=0.000000D+00 E= 3.328890D-02
MO Center= 1.5D+00, 8.9D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.281569 8 C pz 40 -0.254909 2 N px
161 0.231831 6 C py 36 -0.219340 2 N px
42 0.202019 2 N pz 307 -0.185453 11 C pz
38 0.172579 2 N pz 69 0.170512 3 O px
162 0.170815 6 C pz 11 0.165945 1 O px
Vector 58 Occ=0.000000D+00 E= 3.609014D-02
MO Center= -4.9D-01, 5.8D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.373701 14 N px 365 0.318942 14 N px
275 0.263751 10 C s 427 -0.249070 16 O px
398 -0.246084 15 O px 271 0.225166 10 C s
423 -0.218959 16 O px 394 -0.216637 15 O px
372 -0.214370 14 N s 361 0.212669 14 N px
Vector 59 Occ=0.000000D+00 E= 8.277470D-02
MO Center= -7.0D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.266229 10 C s 479 -2.066170 20 H s
220 1.716667 8 C pz 489 -1.688736 21 H s
219 1.311253 8 C py 499 -1.265159 22 H s
161 -1.132933 6 C py 459 -1.077683 18 H s
271 0.905133 10 C s 246 -0.840118 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034964D-01
MO Center= -3.2D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.763784 17 H s 133 -2.718898 5 C pz
479 -2.397706 20 H s 459 2.249475 18 H s
131 -2.082152 5 C px 275 1.918707 10 C s
102 1.791625 4 C px 161 1.788321 6 C py
217 -1.447625 8 C s 43 -1.431142 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103092D-01
MO Center= -1.4D+00, -3.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.967171 13 H s 161 2.777617 6 C py
335 2.317956 12 C py 459 2.301155 18 H s
479 -2.280531 20 H s 489 2.149542 21 H s
469 -1.822640 19 H s 133 -1.327180 5 C pz
449 1.229148 17 H s 131 -1.064696 5 C px
Vector 62 Occ=0.000000D+00 E= 1.167621D-01
MO Center= -3.3D-01, -2.2D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.407596 10 C s 459 3.720092 18 H s
499 -3.425466 22 H s 479 3.364159 20 H s
219 3.236476 8 C py 335 3.166985 12 C py
352 -3.175594 13 H s 217 -2.791642 8 C s
489 -2.411969 21 H s 103 -2.183560 4 C py
Vector 63 Occ=0.000000D+00 E= 1.279820D-01
MO Center= -4.7D-01, 2.5D-01, 2.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.410442 13 H s 335 -3.327521 12 C py
275 3.022950 10 C s 220 2.899215 8 C pz
479 2.582983 20 H s 307 -2.488202 11 C pz
489 -2.222063 21 H s 449 2.098942 17 H s
469 -2.013280 19 H s 333 -1.926686 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300297D-01
MO Center= 6.1D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.616002 17 H s 133 -5.383692 5 C pz
459 -4.744730 18 H s 131 -4.567392 5 C px
352 -4.224178 13 H s 161 -4.135034 6 C py
335 3.634913 12 C py 219 2.880898 8 C py
104 2.060304 4 C pz 217 -2.069350 8 C s
Vector 65 Occ=0.000000D+00 E= 1.378845D-01
MO Center= 2.1D-01, -8.8D-01, -9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.305405 18 H s 499 2.986297 22 H s
489 -2.643276 21 H s 352 -2.243651 13 H s
161 2.023842 6 C py 335 1.626953 12 C py
278 1.170149 10 C pz 449 -1.033595 17 H s
131 0.974224 5 C px 220 0.877414 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.411875D-01
MO Center= -2.9D-01, -9.7D-01, -8.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.083931 18 H s 161 3.206664 6 C py
499 2.404413 22 H s 104 -2.360601 4 C pz
307 -2.201579 11 C pz 489 -1.823171 21 H s
372 -1.664383 14 N s 275 1.557043 10 C s
479 -1.497601 20 H s 219 -1.343612 8 C py
Vector 67 Occ=0.000000D+00 E= 1.477708D-01
MO Center= -5.5D-02, -2.0D+00, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.128537 18 H s 219 4.801147 8 C py
43 -4.055918 2 N s 275 3.459463 10 C s
104 3.292617 4 C pz 130 3.151644 5 C s
217 -3.154959 8 C s 489 3.142697 21 H s
131 -3.026227 5 C px 277 2.950377 10 C py
Vector 68 Occ=0.000000D+00 E= 1.631653D-01
MO Center= 3.1D-01, 7.0D-02, 3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.589607 2 N s 459 -4.862001 18 H s
102 -4.380053 4 C px 104 -4.236736 4 C pz
161 -3.860872 6 C py 449 3.544449 17 H s
307 -3.468718 11 C pz 489 3.066115 21 H s
499 -2.265293 22 H s 372 -2.143729 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800439D-01
MO Center= -2.0D-01, -1.8D+00, 3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.309108 18 H s 449 -3.416490 17 H s
160 3.244988 6 C px 131 3.053392 5 C px
133 2.292689 5 C pz 489 -2.033457 21 H s
479 1.995263 20 H s 499 -1.991432 22 H s
335 -1.953234 12 C py 103 1.926152 4 C py
Vector 70 Occ=0.000000D+00 E= 1.809437D-01
MO Center= -1.3D-02, -8.2D-01, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.256669 6 C py 372 -4.133267 14 N s
307 -3.816837 11 C pz 479 3.257883 20 H s
489 -3.114477 21 H s 459 2.530968 18 H s
276 2.390096 10 C px 306 2.096866 11 C py
430 2.083380 16 O s 278 1.895599 10 C pz
Vector 71 Occ=0.000000D+00 E= 1.869429D-01
MO Center= -4.7D-02, 1.5D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.083321 11 C pz 372 5.545963 14 N s
217 -4.710329 8 C s 459 -4.401150 18 H s
161 -4.216145 6 C py 103 -3.901949 4 C py
352 3.701604 13 H s 304 -3.255254 11 C s
159 -3.053505 6 C s 219 2.858559 8 C py
Vector 72 Occ=0.000000D+00 E= 1.903938D-01
MO Center= -3.1D-01, -1.2D+00, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.661147 10 C s 161 -5.835791 6 C py
459 -5.281037 18 H s 220 4.909167 8 C pz
219 3.976782 8 C py 278 2.629517 10 C pz
102 -2.421394 4 C px 132 2.421543 5 C py
306 -2.421757 11 C py 130 -2.312515 5 C s
Vector 73 Occ=0.000000D+00 E= 1.978489D-01
MO Center= -7.3D-01, 6.0D-01, 7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.903351 2 N s 275 -4.797447 10 C s
220 -4.536028 8 C pz 372 4.198936 14 N s
307 4.135134 11 C pz 72 -2.694052 3 O s
102 -2.607236 4 C px 103 -2.556096 4 C py
217 -2.552225 8 C s 159 -2.238092 6 C s
Vector 74 Occ=0.000000D+00 E= 2.004426D-01
MO Center= -9.4D-01, -5.8D-01, -8.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.971068 8 C pz 275 7.138844 10 C s
131 3.747246 5 C px 277 3.754290 10 C py
459 -3.574379 18 H s 219 3.346262 8 C py
499 -3.109056 22 H s 162 2.921673 6 C pz
489 2.883255 21 H s 101 -2.367280 4 C s
Vector 75 Occ=0.000000D+00 E= 2.010337D-01
MO Center= -2.5D-01, -2.7D+00, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.233753 10 C s 161 -6.698772 6 C py
43 5.392863 2 N s 459 -5.289642 18 H s
219 5.259135 8 C py 103 -4.060803 4 C py
102 -3.647195 4 C px 489 -3.626908 21 H s
217 -3.565013 8 C s 130 3.528247 5 C s
Vector 76 Occ=0.000000D+00 E= 2.103414D-01
MO Center= -4.8D-01, -1.3D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.890050 6 C pz 217 6.715229 8 C s
131 4.479918 5 C px 459 -4.351035 18 H s
275 -3.880994 10 C s 306 -3.696736 11 C py
159 3.640292 6 C s 132 2.834972 5 C py
336 -2.847689 12 C pz 102 -2.777855 4 C px
Vector 77 Occ=0.000000D+00 E= 2.149656D-01
MO Center= -5.3D-01, -1.9D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.467845 10 C s 372 -6.446036 14 N s
307 -5.812425 11 C pz 479 -4.986945 20 H s
161 4.633044 6 C py 401 4.186906 15 O s
220 4.161728 8 C pz 217 3.914485 8 C s
132 3.840408 5 C py 219 -3.609155 8 C py
Vector 78 Occ=0.000000D+00 E= 2.195217D-01
MO Center= -7.2D-02, -1.2D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.691985 10 C s 401 -4.489734 15 O s
132 3.485713 5 C py 499 -3.494394 22 H s
334 -3.257009 12 C px 102 3.027317 4 C px
374 2.781502 14 N py 305 2.733419 11 C px
489 -2.638225 21 H s 276 2.459238 10 C px
Vector 79 Occ=0.000000D+00 E= 2.217150D-01
MO Center= -5.6D-01, -5.2D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.765404 14 N s 307 7.183720 11 C pz
43 -7.023860 2 N s 104 6.778206 4 C pz
160 -5.571159 6 C px 219 -5.537521 8 C py
220 -5.101586 8 C pz 275 -3.744253 10 C s
336 -3.467883 12 C pz 479 -3.220681 20 H s
Vector 80 Occ=0.000000D+00 E= 2.288848D-01
MO Center= 3.4D-01, -6.8D-01, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.638066 8 C py 275 10.372242 10 C s
217 -9.877586 8 C s 131 -7.979378 5 C px
335 7.833160 12 C py 103 -6.666208 4 C py
162 -6.606976 6 C pz 305 6.493264 11 C px
133 -5.715733 5 C pz 352 -5.602721 13 H s
Vector 81 Occ=0.000000D+00 E= 2.334110D-01
MO Center= 1.7D-01, -7.8D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.364362 10 C s 217 -8.012794 8 C s
132 -7.288034 5 C py 220 -6.590500 8 C pz
131 -5.941756 5 C px 104 5.900021 4 C pz
219 5.767222 8 C py 130 5.218867 5 C s
159 -5.160236 6 C s 305 5.007374 11 C px
Vector 82 Occ=0.000000D+00 E= 2.394309D-01
MO Center= 2.9D-01, 4.6D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.102504 2 N s 220 6.038359 8 C pz
102 -5.573225 4 C px 131 5.352620 5 C px
335 -4.080517 12 C py 101 -3.521264 4 C s
161 3.515038 6 C py 352 3.454962 13 H s
14 -3.308758 1 O s 72 -3.298483 3 O s
Vector 83 Occ=0.000000D+00 E= 2.408041D-01
MO Center= -4.4D-02, 3.7D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.595335 12 C py 43 8.322768 2 N s
352 -7.563202 13 H s 218 6.240458 8 C px
161 4.058125 6 C py 305 -3.925116 11 C px
104 -3.537994 4 C pz 334 3.296807 12 C px
499 3.153514 22 H s 275 -3.065469 10 C s
Vector 84 Occ=0.000000D+00 E= 2.441848D-01
MO Center= -1.4D-01, -1.1D+00, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.852000 10 C s 449 6.487828 17 H s
217 -5.998739 8 C s 459 -5.821258 18 H s
161 -4.886953 6 C py 103 -4.592047 4 C py
306 4.352594 11 C py 133 -4.180473 5 C pz
131 -4.144514 5 C px 219 4.066057 8 C py
Vector 85 Occ=0.000000D+00 E= 2.513579D-01
MO Center= -8.3D-01, -7.2D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.468625 6 C pz 160 7.847089 6 C px
130 -6.995041 5 C s 335 -5.763126 12 C py
103 5.433163 4 C py 219 -5.411511 8 C py
217 5.152423 8 C s 131 4.973234 5 C px
430 4.908968 16 O s 218 -4.748250 8 C px
Vector 86 Occ=0.000000D+00 E= 2.529248D-01
MO Center= 1.7D-01, -1.8D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.875745 5 C pz 449 -9.999246 17 H s
459 8.354749 18 H s 43 6.720937 2 N s
161 5.983251 6 C py 104 -5.952759 4 C pz
131 5.973276 5 C px 275 5.786311 10 C s
220 3.197981 8 C pz 336 2.971966 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.588910D-01
MO Center= 5.0D-02, -4.0D-01, 9.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.014445 6 C pz 131 9.958748 5 C px
220 9.451507 8 C pz 217 9.103506 8 C s
130 -6.798765 5 C s 159 6.696194 6 C s
459 -6.511793 18 H s 104 -6.096608 4 C pz
103 5.986129 4 C py 101 -5.838726 4 C s
Vector 88 Occ=0.000000D+00 E= 2.678135D-01
MO Center= -4.2D-01, 2.0D-02, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 9.255153 11 C px 372 8.967392 14 N s
131 -8.321829 5 C px 102 8.219989 4 C px
218 -5.801707 8 C px 334 -5.266079 12 C px
132 -4.352829 5 C py 162 -4.276951 6 C pz
161 3.179367 6 C py 188 -3.005935 7 O s
Vector 89 Occ=0.000000D+00 E= 2.684256D-01
MO Center= -2.8D-01, -6.5D-01, -4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.817336 6 C pz 160 8.061127 6 C px
372 7.096839 14 N s 130 -6.834313 5 C s
131 6.714897 5 C px 217 6.297190 8 C s
489 -6.219548 21 H s 430 -5.837145 16 O s
132 5.624650 5 C py 459 5.509715 18 H s
Vector 90 Occ=0.000000D+00 E= 2.767163D-01
MO Center= -2.0D-01, -4.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.253543 6 C pz 336 -8.016477 12 C pz
131 6.782917 5 C px 307 6.288861 11 C pz
217 5.212151 8 C s 132 4.217853 5 C py
133 -3.946223 5 C pz 352 -3.851028 13 H s
219 -3.752951 8 C py 102 -3.556700 4 C px
Vector 91 Occ=0.000000D+00 E= 2.828913D-01
MO Center= 1.7D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.188435 4 C pz 14 6.753286 1 O s
43 -6.423918 2 N s 45 5.113672 2 N py
46 -5.112050 2 N pz 336 -5.103976 12 C pz
161 -4.860811 6 C py 334 -4.508726 12 C px
133 -4.226533 5 C pz 132 4.106127 5 C py
Vector 92 Occ=0.000000D+00 E= 2.862385D-01
MO Center= 2.7D-01, -9.2D-02, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.933694 8 C pz 372 -16.386460 14 N s
307 -15.975234 11 C pz 217 14.718846 8 C s
131 14.485944 5 C px 132 14.488354 5 C py
162 12.770982 6 C pz 160 11.494046 6 C px
101 -9.976564 4 C s 159 9.646792 6 C s
Vector 93 Occ=0.000000D+00 E= 2.870963D-01
MO Center= -1.1D-01, 1.7D-01, 8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.732255 8 C s 131 17.192183 5 C px
132 15.511431 5 C py 104 -15.172898 4 C pz
162 15.038260 6 C pz 160 14.773294 6 C px
130 -14.376372 5 C s 220 13.767033 8 C pz
101 -12.273895 4 C s 307 -10.806756 11 C pz
Vector 94 Occ=0.000000D+00 E= 2.912065D-01
MO Center= 3.6D-01, 1.7D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.678077 2 N s 102 -8.356399 4 C px
219 7.822213 8 C py 161 -7.694983 6 C py
306 -6.636256 11 C py 372 5.965766 14 N s
104 -5.419732 4 C pz 14 -5.174007 1 O s
335 5.090113 12 C py 459 -5.051240 18 H s
Vector 95 Occ=0.000000D+00 E= 2.953209D-01
MO Center= -2.6D-01, -4.9D-02, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 13.277738 11 C pz 103 -11.367017 4 C py
220 -9.619657 8 C pz 161 -9.449958 6 C py
217 -9.035474 8 C s 219 8.854806 8 C py
372 8.813432 14 N s 104 6.756122 4 C pz
45 6.637637 2 N py 72 -6.611827 3 O s
Vector 96 Occ=0.000000D+00 E= 3.020332D-01
MO Center= 5.4D-02, -1.4D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.761447 2 N s 220 -10.566113 8 C pz
102 -8.481197 4 C px 219 -8.093436 8 C py
372 -8.069154 14 N s 306 7.291531 11 C py
275 -7.177542 10 C s 14 -6.913123 1 O s
104 -6.581322 4 C pz 217 -6.070198 8 C s
Vector 97 Occ=0.000000D+00 E= 3.068906D-01
MO Center= -2.0D-01, -1.0D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.718586 5 C px 162 11.663401 6 C pz
372 11.708381 14 N s 219 -10.615570 8 C py
307 9.990759 11 C pz 217 9.232220 8 C s
130 -8.538890 5 C s 43 8.217540 2 N s
336 -8.004639 12 C pz 101 -7.041869 4 C s
Vector 98 Occ=0.000000D+00 E= 3.135815D-01
MO Center= 3.6D-01, -5.0D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.311164 8 C py 307 8.778956 11 C pz
372 8.683730 14 N s 161 -6.100286 6 C py
306 -5.822329 11 C py 275 5.640943 10 C s
217 -5.033588 8 C s 159 -4.687062 6 C s
305 4.274062 11 C px 401 -4.175296 15 O s
Vector 99 Occ=0.000000D+00 E= 3.242573D-01
MO Center= 3.9D-01, 1.8D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.294991 2 N s 104 -6.390545 4 C pz
162 6.244869 6 C pz 130 -4.764875 5 C s
220 4.731489 8 C pz 132 4.342284 5 C py
372 -4.282898 14 N s 102 -4.201458 4 C px
160 4.051691 6 C px 97 -3.943049 4 C s
Vector 100 Occ=0.000000D+00 E= 3.306995D-01
MO Center= -5.8D-01, -7.1D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.769249 10 C s 219 10.116541 8 C py
307 -8.758381 11 C pz 220 7.159858 8 C pz
336 7.025644 12 C pz 372 -6.687604 14 N s
162 -6.309004 6 C pz 217 -5.517921 8 C s
160 -5.153681 6 C px 130 4.961157 5 C s
Vector 101 Occ=0.000000D+00 E= 3.359504D-01
MO Center= 4.0D-01, -3.0D-01, 7.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.327404 8 C s 219 -16.655720 8 C py
43 -15.294600 2 N s 103 14.388771 4 C py
162 12.553853 6 C pz 131 11.413608 5 C px
160 11.445365 6 C px 372 10.099798 14 N s
130 -10.011991 5 C s 161 9.165019 6 C py
Vector 102 Occ=0.000000D+00 E= 3.394740D-01
MO Center= 4.2D-01, 2.1D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.960906 8 C s 219 -10.861095 8 C py
131 10.583002 5 C px 104 -10.195231 4 C pz
162 10.138128 6 C pz 130 -7.961572 5 C s
220 7.638605 8 C pz 160 7.508745 6 C px
101 -7.249110 4 C s 132 7.213980 5 C py
Vector 103 Occ=0.000000D+00 E= 3.451693D-01
MO Center= -6.3D-01, -5.6D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.338464 14 N s 43 6.245835 2 N s
307 5.960596 11 C pz 401 -5.790953 15 O s
132 -4.178888 5 C py 159 -3.931236 6 C s
304 -3.826939 11 C s 217 -3.492000 8 C s
374 3.464930 14 N py 213 -3.166562 8 C s
Vector 104 Occ=0.000000D+00 E= 3.531857D-01
MO Center= -4.1D-01, -3.2D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.362657 10 C s 307 -8.146989 11 C pz
220 7.933159 8 C pz 104 -7.313212 4 C pz
336 5.840313 12 C pz 43 5.263902 2 N s
133 4.360320 5 C pz 306 4.153827 11 C py
305 -3.479639 11 C px 162 -3.446438 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.625728D-01
MO Center= -2.4D-01, -7.8D-02, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.590904 8 C pz 275 12.896209 10 C s
131 10.409609 5 C px 307 -10.022466 11 C pz
132 9.457418 5 C py 101 -9.393432 4 C s
130 -9.201994 5 C s 160 8.613769 6 C px
162 8.491570 6 C pz 104 -7.612088 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.687278D-01
MO Center= -1.4D-01, -2.0D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.972610 5 C px 217 10.122613 8 C s
220 8.296829 8 C pz 132 7.381716 5 C py
101 -7.019844 4 C s 162 6.874600 6 C pz
130 -6.681990 5 C s 103 6.197072 4 C py
305 -6.171761 11 C px 307 -6.118087 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.715265D-01
MO Center= -1.5D-01, 7.1D-02, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.845919 14 N s 217 -5.926342 8 C s
307 5.702586 11 C pz 220 -5.623569 8 C pz
336 5.561809 12 C pz 132 -5.198207 5 C py
159 -4.660697 6 C s 275 -4.509877 10 C s
46 4.480024 2 N pz 162 -4.420886 6 C pz
Vector 108 Occ=0.000000D+00 E= 3.780549D-01
MO Center= 2.3D-01, 5.7D-02, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.051549 12 C pz 307 -5.897787 11 C pz
374 5.077990 14 N py 103 -4.947688 4 C py
219 4.946554 8 C py 334 4.687000 12 C px
217 -4.123736 8 C s 131 -3.707323 5 C px
104 -3.603597 4 C pz 133 -3.432484 5 C pz
Vector 109 Occ=0.000000D+00 E= 3.819517D-01
MO Center= 5.9D-01, -3.0D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 17.462293 5 C px 220 14.420685 8 C pz
217 13.361034 8 C s 162 10.964940 6 C pz
132 10.145155 5 C py 306 -8.952492 11 C py
160 8.827373 6 C px 101 -8.460141 4 C s
133 8.479797 5 C pz 130 -8.388105 5 C s
Vector 110 Occ=0.000000D+00 E= 3.856851D-01
MO Center= -3.8D-01, -1.5D-01, -9.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.583897 5 C px 336 -8.566486 12 C pz
275 -8.468731 10 C s 130 -8.087238 5 C s
217 8.071810 8 C s 220 7.722052 8 C pz
162 7.655470 6 C pz 160 7.166941 6 C px
218 -7.120386 8 C px 101 -6.292167 4 C s
Vector 111 Occ=0.000000D+00 E= 3.926529D-01
MO Center= -2.6D-02, -4.6D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.307607 10 C s 217 -9.307876 8 C s
219 8.900133 8 C py 132 -7.728915 5 C py
162 -5.781869 6 C pz 131 -5.592054 5 C px
130 5.468141 5 C s 305 5.253281 11 C px
159 -5.114493 6 C s 220 -4.953454 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.951916D-01
MO Center= 2.3D-01, 2.1D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.550138 8 C py 161 -9.366415 6 C py
130 9.011496 5 C s 220 -8.415389 8 C pz
104 7.747251 4 C pz 101 7.225088 4 C s
162 -6.141436 6 C pz 43 -5.876476 2 N s
103 -5.599119 4 C py 372 -5.333145 14 N s
Vector 113 Occ=0.000000D+00 E= 3.966928D-01
MO Center= 2.7D-01, 3.9D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.900486 10 C s 220 9.973582 8 C pz
219 8.316821 8 C py 335 5.450125 12 C py
307 -5.184129 11 C pz 132 5.016439 5 C py
104 -4.271649 4 C pz 130 -4.233383 5 C s
306 -4.226579 11 C py 162 3.642575 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.017009D-01
MO Center= -2.5D-01, -1.5D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.716297 10 C s 220 11.648344 8 C pz
335 -9.172712 12 C py 218 -9.030003 8 C px
130 -8.643599 5 C s 162 8.467434 6 C pz
161 -7.793493 6 C py 334 -7.722017 12 C px
160 7.520861 6 C px 132 7.089435 5 C py
Vector 115 Occ=0.000000D+00 E= 4.157167D-01
MO Center= -7.4D-01, -4.3D-01, 9.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -16.174695 11 C pz 220 15.475928 8 C pz
217 12.294335 8 C s 103 11.816979 4 C py
104 -9.965905 4 C pz 130 -9.679774 5 C s
372 -9.708352 14 N s 162 9.580111 6 C pz
160 8.901885 6 C px 101 -8.792221 4 C s
Vector 116 Occ=0.000000D+00 E= 4.182104D-01
MO Center= 2.4D-01, 7.6D-02, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.667414 12 C py 336 -5.480689 12 C pz
275 5.045887 10 C s 133 -4.804086 5 C pz
104 4.482110 4 C pz 352 -4.200046 13 H s
155 3.856392 6 C s 305 3.744344 11 C px
161 -3.391209 6 C py 449 3.407932 17 H s
Vector 117 Occ=0.000000D+00 E= 4.217542D-01
MO Center= -4.7D-01, -4.6D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.834976 6 C py 307 -8.862957 11 C pz
459 8.499642 18 H s 305 5.964911 11 C px
217 -5.281960 8 C s 306 5.227414 11 C py
275 5.115762 10 C s 220 4.934869 8 C pz
46 -4.866870 2 N pz 14 4.752163 1 O s
Vector 118 Occ=0.000000D+00 E= 4.239415D-01
MO Center= -5.7D-01, -4.8D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.423349 4 C py 220 7.321203 8 C pz
217 6.298606 8 C s 45 -6.180998 2 N py
161 6.192996 6 C py 307 -5.963497 11 C pz
372 -5.450319 14 N s 335 -5.350576 12 C py
131 5.074248 5 C px 133 4.847976 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337405D-01
MO Center= -2.4D-01, -2.7D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.603353 14 N py 133 6.700337 5 C pz
104 -6.481637 4 C pz 217 6.485535 8 C s
430 6.484719 16 O s 131 6.084088 5 C px
219 -6.006481 8 C py 401 -6.024269 15 O s
306 -5.456928 11 C py 449 -5.213209 17 H s
Vector 120 Occ=0.000000D+00 E= 4.387974D-01
MO Center= 1.9D-01, -3.3D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.181102 5 C py 220 9.184975 8 C pz
217 6.882026 8 C s 162 6.185517 6 C pz
160 5.882503 6 C px 449 5.701766 17 H s
102 5.181654 4 C px 336 -5.086601 12 C pz
130 -4.908560 5 C s 126 -4.765602 5 C s
Vector 121 Occ=0.000000D+00 E= 4.425140D-01
MO Center= 1.5D-02, 4.1D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.311112 14 N s 132 6.008329 5 C py
220 5.723707 8 C pz 306 -5.587405 11 C py
162 5.540514 6 C pz 373 5.312887 14 N px
46 -4.733295 2 N pz 335 4.710976 12 C py
160 4.633781 6 C px 217 4.174748 8 C s
Vector 122 Occ=0.000000D+00 E= 4.445622D-01
MO Center= -3.6D-01, 1.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.223831 8 C py 104 7.891323 4 C pz
131 -7.908790 5 C px 335 7.704095 12 C py
162 -7.626754 6 C pz 132 -7.508740 5 C py
306 -6.072731 11 C py 217 -5.107946 8 C s
374 5.102020 14 N py 130 4.912137 5 C s
Vector 123 Occ=0.000000D+00 E= 4.512524D-01
MO Center= 1.2D-01, -2.9D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.853842 4 C pz 220 -8.083881 8 C pz
133 -7.287276 5 C pz 336 -6.892196 12 C pz
374 6.811031 14 N py 372 -6.126139 14 N s
219 5.989034 8 C py 306 -5.306762 11 C py
46 -5.212067 2 N pz 430 4.924406 16 O s
Vector 124 Occ=0.000000D+00 E= 4.525093D-01
MO Center= -1.1D+00, -5.6D-02, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.065110 10 C s 218 8.649447 8 C px
160 -6.800036 6 C px 220 -6.633847 8 C pz
375 6.135879 14 N pz 372 -5.603819 14 N s
307 -5.294517 11 C pz 430 5.063945 16 O s
130 4.863192 5 C s 305 -4.574926 11 C px
Vector 125 Occ=0.000000D+00 E= 4.595327D-01
MO Center= -1.6D+00, -5.5D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.872643 8 C pz 307 -10.211954 11 C pz
159 5.931236 6 C s 217 5.405900 8 C s
188 -4.439801 7 O s 275 4.312251 10 C s
300 -4.193974 11 C s 248 -4.158389 9 O py
335 4.147223 12 C py 218 -4.126091 8 C px
Vector 126 Occ=0.000000D+00 E= 4.647237D-01
MO Center= -7.2D-01, -7.6D-02, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.871829 6 C pz 43 -7.647054 2 N s
131 6.862476 5 C px 372 6.037972 14 N s
430 -4.759259 16 O s 14 4.679422 1 O s
219 -4.649275 8 C py 217 4.456709 8 C s
102 -4.051508 4 C px 132 3.424843 5 C py
Vector 127 Occ=0.000000D+00 E= 4.664196D-01
MO Center= 2.3D-01, -1.9D-01, 7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.925798 8 C s 103 14.658941 4 C py
220 13.093728 8 C pz 219 -12.606878 8 C py
131 12.297076 5 C px 130 -10.147318 5 C s
162 9.619627 6 C pz 159 9.251262 6 C s
101 -8.989466 4 C s 45 -8.404050 2 N py
Vector 128 Occ=0.000000D+00 E= 4.740005D-01
MO Center= -1.4D-01, -4.5D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.173481 2 N s 131 9.418103 5 C px
162 8.308019 6 C pz 336 -7.658599 12 C pz
217 6.459519 8 C s 72 -5.892930 3 O s
219 -5.306801 8 C py 307 5.308528 11 C pz
449 -5.146624 17 H s 133 4.896862 5 C pz
Vector 129 Occ=0.000000D+00 E= 4.780869D-01
MO Center= -2.6D-01, 1.3D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.301050 14 N s 375 5.839935 14 N pz
220 -5.657325 8 C pz 401 -5.441450 15 O s
43 -4.808836 2 N s 131 -4.644184 5 C px
336 4.566513 12 C pz 300 -4.461753 11 C s
217 -3.774848 8 C s 101 3.669852 4 C s
Vector 130 Occ=0.000000D+00 E= 4.800745D-01
MO Center= 2.6D-01, 3.1D-01, -9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.589805 8 C pz 131 12.724678 5 C px
104 -12.262751 4 C pz 217 10.987992 8 C s
307 -10.105162 11 C pz 132 8.450643 5 C py
130 -8.291306 5 C s 101 -8.232446 4 C s
162 7.312619 6 C pz 306 -7.183253 11 C py
Vector 131 Occ=0.000000D+00 E= 4.851686D-01
MO Center= -7.6D-03, -1.2D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.862360 14 N s 43 7.957613 2 N s
430 -6.428937 16 O s 161 5.570102 6 C py
307 4.589534 11 C pz 220 -4.370783 8 C pz
335 4.335174 12 C py 14 -4.216618 1 O s
219 -4.085634 8 C py 155 -3.919468 6 C s
Vector 132 Occ=0.000000D+00 E= 4.934440D-01
MO Center= 5.4D-02, -3.1D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.186212 6 C px 131 14.242469 5 C px
217 12.847779 8 C s 132 11.250717 5 C py
220 10.901092 8 C pz 133 10.454954 5 C pz
101 -9.717192 4 C s 130 -9.150307 5 C s
162 8.769200 6 C pz 334 -8.768948 12 C px
Vector 133 Occ=0.000000D+00 E= 4.985351D-01
MO Center= -6.8D-01, -9.5D-02, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.048620 14 N s 162 -10.645627 6 C pz
217 -10.501770 8 C s 220 -9.504882 8 C pz
218 9.023415 8 C px 160 -8.924264 6 C px
132 -8.584928 5 C py 188 7.509044 7 O s
307 7.331811 11 C pz 401 -6.947800 15 O s
Vector 134 Occ=0.000000D+00 E= 5.043115D-01
MO Center= -5.9D-02, 4.1D-02, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.884617 14 N s 43 11.674261 2 N s
217 -10.370267 8 C s 131 -9.952636 5 C px
103 -9.225259 4 C py 160 -9.086147 6 C px
72 -7.638078 3 O s 130 7.418932 5 C s
132 -7.325507 5 C py 162 -7.025840 6 C pz
center of mass
--------------
x = -0.10612745 y = -0.07376794 z = 0.03657897
moments of inertia (a.u.)
------------------
4235.854130958055 -843.295004889039 -1134.678716574097
-843.295004889039 4206.006233965148 -244.668027632218
-1134.678716574097 -244.668027632218 2941.198357794331
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.073084 7.478509 7.478509 -14.883934
1 0 1 0 -0.963336 8.622897 8.622897 -18.209129
1 0 0 1 -0.632946 -1.649263 -1.649263 2.665581
2 2 0 0 -83.482832 -414.699960 -414.699960 745.917089
2 1 1 0 -8.216589 -224.320255 -224.320255 440.423922
2 1 0 1 -9.313084 -289.866990 -289.866990 570.420895
2 0 2 0 -73.951359 -444.233102 -444.233102 814.514845
2 0 1 1 3.288643 -70.428686 -70.428686 144.146015
2 0 0 2 -90.688152 -755.866016 -755.866016 1421.043880
Line search:
step= 1.00 grad=-2.4D-05 hess= 4.4D-06 energy= -831.899519 mode=downhill
new step= 2.80 predicted energy= -831.899533
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.28692841 0.39070441 3.05178116
2 N 7.0000 1.87504739 0.99034294 2.05511088
3 O 8.0000 2.31353972 2.09226344 1.71547463
4 C 6.0000 0.82428280 0.36557075 1.24537423
5 C 6.0000 0.31952068 -0.85905848 1.64271329
6 C 6.0000 -0.89588226 -1.38397006 0.98918126
7 O 8.0000 -2.16381276 -0.99399719 1.70652851
8 C 6.0000 -0.91112603 -0.96985818 -0.43698801
9 O 8.0000 -1.64200515 -1.75528092 -1.30721136
10 C 6.0000 -0.88907661 -2.76066098 -1.98157583
11 C 6.0000 -0.36562990 0.25546572 -0.79486741
12 C 6.0000 0.44295346 1.01261112 0.06783085
13 H 1.0000 0.79371486 1.99079718 -0.20047800
14 N 7.0000 -0.59166583 0.81987894 -2.12495847
15 O 8.0000 -0.74753340 2.03891614 -2.21311621
16 O 8.0000 -0.60539800 0.06821105 -3.09989148
17 H 1.0000 0.75502033 -1.38216600 2.47782135
18 H 1.0000 -0.96136374 -2.46986379 1.05598405
19 H 1.0000 -2.12495887 -0.03663227 1.79831760
20 H 1.0000 -1.59752396 -3.32712947 -2.58529591
21 H 1.0000 -0.40724112 -3.43291705 -1.26504103
22 H 1.0000 -0.13469885 -2.31124867 -2.62817358
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.6746858897
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.1355278646 -18.1611587402 2.6129878658
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.63811E-07
Largest S eigenvalue : 6.11572E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.64D-07 1.51D-06 2.19D-06 5.63D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2835.0
Time prior to 1st pass: 2835.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8987756871 -1.86D+03 2.32D-04 5.21D-03 2844.7
d= 0,ls=0.0,diis 2 -831.8995144507 -7.39D-04 3.37D-05 8.92D-05 2854.5
d= 0,ls=0.0,diis 3 -831.8995122368 2.21D-06 2.16D-05 1.60D-04 2864.3
d= 0,ls=0.0,diis 4 -831.8995217635 -9.53D-06 9.96D-06 6.27D-05 2874.0
d= 0,ls=0.0,diis 5 -831.8995275535 -5.79D-06 3.27D-06 4.37D-06 2883.8
d= 0,ls=0.0,diis 6 -831.8995279264 -3.73D-07 1.45D-06 4.46D-07 2893.5
Total DFT energy = -831.899527926386
One electron energy = -3196.006427651503
Coulomb energy = 1441.537903532361
Exchange-Corr. energy = -106.105689696982
Nuclear repulsion energy = 1028.674685889739
Numeric. integr. density = 112.000054054491
Total iterative time = 58.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004226D+01
MO Center= 3.2D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452642 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108412D+00
MO Center= -6.3D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389687 14 N s 422 0.268974 16 O s
393 0.266623 15 O s 368 0.164451 14 N s
426 0.157806 16 O s 397 0.152720 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101558D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390672 2 N s 6 0.267511 1 O s
64 0.267630 3 O s 10 0.157039 1 O s
68 0.156449 3 O s 39 0.150398 2 N s
Vector 18 Occ=2.000000D+00 E=-9.393252D-01
MO Center= -1.2D+00, -9.7D-01, -1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.424039 9 O s 242 0.267868 9 O s
393 -0.199137 15 O s 422 0.177455 16 O s
Vector 19 Occ=2.000000D+00 E=-9.308668D-01
MO Center= -8.5D-01, 2.0D-01, -2.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.313504 16 O s 393 0.299516 15 O s
238 0.264677 9 O s 426 -0.225056 16 O s
397 0.210474 15 O s 242 0.174151 9 O s
366 0.158833 14 N py
Vector 20 Occ=2.000000D+00 E=-9.261575D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357641 1 O s 64 -0.357551 3 O s
10 0.264619 1 O s 68 -0.264776 3 O s
37 -0.163436 2 N py
Vector 21 Occ=2.000000D+00 E=-8.704028D-01
MO Center= -1.9D+00, -9.0D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503199 7 O s 184 0.348245 7 O s
176 -0.170791 7 O s 151 0.167722 6 C s
Vector 22 Occ=2.000000D+00 E=-7.490646D-01
MO Center= 1.1D-01, 2.0D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251696 11 C s 93 0.241345 4 C s
325 0.212454 12 C s
Vector 23 Occ=2.000000D+00 E=-6.940606D-01
MO Center= 3.4D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248825 4 C s 296 -0.242509 11 C s
372 0.156455 14 N s
Vector 24 Occ=2.000000D+00 E=-6.436666D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.268097 6 C s 209 0.203689 8 C s
122 0.162316 5 C s
Vector 25 Occ=2.000000D+00 E=-5.999947D-01
MO Center= -4.2D-01, -1.6D+00, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352994 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759820D-01
MO Center= 8.9D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286544 12 C s 364 -0.221694 14 N s
Vector 27 Occ=2.000000D+00 E=-5.363804D-01
MO Center= 3.9D-02, -7.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212381 5 C s 209 0.206192 8 C s
267 0.198643 10 C s 35 0.194914 2 N s
238 -0.163989 9 O s
Vector 28 Occ=2.000000D+00 E=-5.010748D-01
MO Center= -4.6D-01, -4.1D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248821 6 C s 325 0.172179 12 C s
Vector 29 Occ=2.000000D+00 E=-4.589990D-01
MO Center= 4.5D-02, 4.5D-01, -8.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217584 16 O s 422 0.200864 16 O s
364 -0.195979 14 N s 397 0.169746 15 O s
393 0.160600 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449311D-01
MO Center= 9.3D-01, 7.5D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191965 1 O s 68 0.182625 3 O s
6 0.175405 1 O s 64 0.166193 3 O s
35 -0.162876 2 N s
Vector 31 Occ=2.000000D+00 E=-4.173154D-01
MO Center= -5.4D-01, 3.5D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272617 14 N px 361 0.179496 14 N px
369 0.172377 14 N px 220 0.169410 8 C pz
394 0.150311 15 O px
Vector 32 Occ=2.000000D+00 E=-4.086256D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.231163 2 N px 38 -0.190631 2 N pz
32 0.151724 2 N px
Vector 33 Occ=2.000000D+00 E=-4.039301D-01
MO Center= -4.8D-01, -5.8D-01, -1.1D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.141064 9 O pz 240 0.134963 9 O py
Vector 34 Occ=2.000000D+00 E=-4.017672D-01
MO Center= -9.4D-03, 9.4D-01, -1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.210830 15 O s 366 0.193767 14 N py
395 -0.181908 15 O py 426 0.177060 16 O s
393 -0.175422 15 O s 425 -0.154707 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929781D-01
MO Center= 1.4D+00, 9.5D-01, 1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.227091 1 O s 68 -0.198491 3 O s
6 0.181894 1 O s 9 0.164850 1 O pz
37 0.159686 2 N py 64 -0.158087 3 O s
38 -0.155563 2 N pz 66 -0.155029 3 O py
Vector 36 Occ=2.000000D+00 E=-3.818095D-01
MO Center= 3.9D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188320 4 C s
Vector 37 Occ=2.000000D+00 E=-3.674727D-01
MO Center= -1.1D+00, -7.7D-01, 3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212469 7 O py
Vector 38 Occ=2.000000D+00 E=-3.550065D-01
MO Center= -5.4D-01, -1.2D+00, -4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160830 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494403D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189174 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.191833D-01
MO Center= -3.6D-01, -1.1D+00, -6.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.144482 10 C py 497 0.134363 22 H s
Vector 41 Occ=2.000000D+00 E=-3.073691D-01
MO Center= -8.7D-01, -1.3D+00, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182725 6 C py 181 0.162179 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016234D-01
MO Center= -1.7D-01, -2.4D-01, 3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.151222 12 C py
Vector 43 Occ=2.000000D+00 E=-2.629575D-01
MO Center= -5.9D-02, -6.1D-01, 8.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167810 17 H s 125 0.155507 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.443696D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242230 9 O px 243 0.212213 9 O px
235 0.167121 9 O px 268 -0.158982 10 C px
477 0.157646 20 H s
Vector 45 Occ=2.000000D+00 E=-2.356857D-01
MO Center= -9.5D-01, -8.4D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180633 7 O py 184 -0.177027 7 O s
457 0.152006 18 H s
Vector 46 Occ=2.000000D+00 E=-2.176177D-01
MO Center= -3.6D-01, 7.0D-02, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144223 12 C px
Vector 47 Occ=2.000000D+00 E=-2.023530D-01
MO Center= -5.4D-01, 6.7D-01, -2.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224750 15 O px 398 0.202587 15 O px
425 0.174411 16 O pz 423 -0.167740 16 O px
396 0.161113 15 O pz 390 0.155077 15 O px
427 -0.153010 16 O px 429 0.153562 16 O pz
Vector 48 Occ=2.000000D+00 E=-1.979063D-01
MO Center= -3.6D-01, 7.8D-01, -1.8D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.246297 16 O px 372 0.234746 14 N s
427 -0.225040 16 O px 394 0.207366 15 O px
398 0.190726 15 O px 307 0.189748 11 C pz
419 -0.169624 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947418D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.239771 3 O px 69 0.219175 3 O px
7 -0.202499 1 O px 11 -0.185055 1 O px
9 0.182229 1 O pz 61 0.164988 3 O px
13 0.164143 1 O pz 67 -0.159654 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.924271D-01
MO Center= 1.5D+00, 1.2D+00, 1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.192052 3 O pz 7 0.183796 1 O px
71 0.183898 3 O pz 11 0.165919 1 O px
43 0.164868 2 N s 65 0.157374 3 O px
396 0.152370 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.800127D-01
MO Center= -5.8D-01, 5.0D-01, -1.5D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.249403 15 O pz 424 0.250153 16 O py
400 0.235343 15 O pz 428 0.224554 16 O py
420 0.175196 16 O py 392 0.172397 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.747113D-01
MO Center= -1.3D+00, -8.5D-01, -3.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.196166 8 C py 183 0.191851 7 O pz
162 0.190030 6 C pz 187 0.180225 7 O pz
241 0.163430 9 O pz 245 0.154689 9 O pz
181 0.153437 7 O px 240 -0.153476 9 O py
244 -0.152469 9 O py
Vector 53 Occ=2.000000D+00 E=-1.715228D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261704 1 O py 67 -0.256332 3 O pz
12 0.237642 1 O py 71 -0.235183 3 O pz
4 0.182937 1 O py 131 -0.181641 5 C px
7 0.178160 1 O px 63 -0.178329 3 O pz
11 0.172043 1 O px 65 -0.158743 3 O px
Vector 54 Occ=2.000000D+00 E=-1.443772D-01
MO Center= -1.4D+00, -1.2D+00, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.246392 7 O pz 187 0.241409 7 O pz
241 -0.201656 9 O pz 245 -0.200984 9 O pz
179 0.171718 7 O pz 244 0.150565 9 O py
Vector 55 Occ=2.000000D+00 E=-1.312448D-01
MO Center= -1.3D-01, -4.6D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.179683 11 C px
Vector 56 Occ=2.000000D+00 E=-4.946007D-02
MO Center= -2.1D-01, -3.7D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.182486 12 C px 210 0.181096 8 C px
214 0.180177 8 C px 326 -0.177500 12 C px
219 -0.156739 8 C py
Vector 57 Occ=0.000000D+00 E= 3.307309D-02
MO Center= 1.5D+00, 9.0D-01, 1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.281540 8 C pz 40 -0.253400 2 N px
161 0.230962 6 C py 36 -0.218037 2 N px
42 0.203357 2 N pz 307 -0.177081 11 C pz
38 0.173661 2 N pz 69 0.169542 3 O px
162 0.169863 6 C pz 11 0.164971 1 O px
Vector 58 Occ=0.000000D+00 E= 3.608702D-02
MO Center= -4.8D-01, 5.6D-01, -1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.369655 14 N px 365 0.315792 14 N px
275 0.279348 10 C s 427 -0.246753 16 O px
398 -0.243928 15 O px 271 0.226311 10 C s
372 -0.225044 14 N s 423 -0.217126 16 O px
394 -0.214900 15 O px 361 0.210577 14 N px
Vector 59 Occ=0.000000D+00 E= 8.270396D-02
MO Center= -6.9D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.269894 10 C s 479 -2.054655 20 H s
220 1.713622 8 C pz 489 -1.687876 21 H s
219 1.316568 8 C py 499 -1.275599 22 H s
161 -1.131982 6 C py 459 -1.082505 18 H s
271 0.903326 10 C s 246 -0.839802 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034320D-01
MO Center= -3.1D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.791451 17 H s 133 -2.737728 5 C pz
479 -2.408901 20 H s 459 2.259888 18 H s
131 -2.111451 5 C px 275 1.948748 10 C s
102 1.792069 4 C px 161 1.798638 6 C py
217 -1.454766 8 C s 43 -1.422070 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103289D-01
MO Center= -1.4D+00, -3.6D-01, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.981461 13 H s 161 2.778010 6 C py
335 2.320007 12 C py 459 2.308686 18 H s
479 -2.258911 20 H s 489 2.146734 21 H s
469 -1.821631 19 H s 133 -1.302314 5 C pz
449 1.209346 17 H s 131 -1.046434 5 C px
Vector 62 Occ=0.000000D+00 E= 1.166674D-01
MO Center= -3.4D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.417947 10 C s 459 3.746422 18 H s
499 -3.433403 22 H s 479 3.397290 20 H s
219 3.195121 8 C py 335 3.107080 12 C py
352 -3.108332 13 H s 217 -2.731112 8 C s
489 -2.430360 21 H s 103 -2.142550 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280214D-01
MO Center= -4.7D-01, 2.1D-01, 2.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.361220 13 H s 335 -3.288780 12 C py
275 3.003173 10 C s 220 2.866781 8 C pz
479 2.575768 20 H s 307 -2.449247 11 C pz
449 2.236512 17 H s 489 -2.237091 21 H s
469 -2.015352 19 H s 333 -1.903851 12 C s
Vector 64 Occ=0.000000D+00 E= 1.299770D-01
MO Center= 6.1D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.579586 17 H s 133 -5.353395 5 C pz
459 -4.762172 18 H s 131 -4.531914 5 C px
352 -4.308761 13 H s 161 -4.159938 6 C py
335 3.696035 12 C py 219 2.869286 8 C py
132 2.076806 5 C py 104 2.037375 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.378778D-01
MO Center= 2.2D-01, -9.6D-01, -9.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.520138 18 H s 499 3.084286 22 H s
489 -2.725843 21 H s 352 -2.302420 13 H s
161 2.198035 6 C py 335 1.640019 12 C py
278 1.198771 10 C pz 449 -1.100216 17 H s
131 0.995837 5 C px 220 0.876103 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.411723D-01
MO Center= -2.9D-01, -8.8D-01, -7.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.880966 18 H s 161 3.071617 6 C py
104 -2.281863 4 C pz 499 2.285318 22 H s
307 -2.093191 11 C pz 489 -1.709562 21 H s
372 -1.624942 14 N s 275 1.502640 10 C s
479 -1.501930 20 H s 219 -1.333082 8 C py
Vector 67 Occ=0.000000D+00 E= 1.476746D-01
MO Center= -6.4D-02, -2.0D+00, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.153482 18 H s 219 4.820949 8 C py
43 -4.016288 2 N s 275 3.507503 10 C s
104 3.254492 4 C pz 130 3.136872 5 C s
217 -3.149373 8 C s 489 3.121822 21 H s
131 -3.027230 5 C px 277 2.955379 10 C py
Vector 68 Occ=0.000000D+00 E= 1.631107D-01
MO Center= 3.2D-01, 8.6D-02, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.603036 2 N s 459 -4.831955 18 H s
102 -4.407622 4 C px 104 -4.215759 4 C pz
161 -3.869024 6 C py 449 3.517538 17 H s
307 -3.452169 11 C pz 489 3.029540 21 H s
499 -2.233546 22 H s 372 -2.143792 14 N s
Vector 69 Occ=0.000000D+00 E= 1.798410D-01
MO Center= -2.4D-01, -1.8D+00, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.973303 18 H s 449 -3.491406 17 H s
160 3.318782 6 C px 131 3.057773 5 C px
133 2.367109 5 C pz 372 2.255181 14 N s
307 2.238340 11 C pz 103 1.905816 4 C py
335 -1.865740 12 C py 499 -1.845996 22 H s
Vector 70 Occ=0.000000D+00 E= 1.809163D-01
MO Center= 3.4D-02, -8.3D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.452707 6 C py 372 -3.962036 14 N s
307 -3.590488 11 C pz 479 3.426648 20 H s
489 -3.256647 21 H s 459 2.963110 18 H s
276 2.556430 10 C px 306 2.103326 11 C py
430 2.085456 16 O s 275 1.851456 10 C s
Vector 71 Occ=0.000000D+00 E= 1.868467D-01
MO Center= -5.4D-02, 1.5D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.025468 11 C pz 372 5.590945 14 N s
217 -4.691333 8 C s 459 -4.388933 18 H s
161 -4.213091 6 C py 103 -3.909959 4 C py
352 3.689724 13 H s 304 -3.256187 11 C s
159 -3.048919 6 C s 219 2.870203 8 C py
Vector 72 Occ=0.000000D+00 E= 1.903187D-01
MO Center= -3.1D-01, -1.2D+00, 8.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.616843 10 C s 161 -5.755758 6 C py
459 -5.198228 18 H s 220 4.885152 8 C pz
219 3.950255 8 C py 278 2.650192 10 C pz
132 2.426594 5 C py 306 -2.401204 11 C py
102 -2.355643 4 C px 130 -2.301741 5 C s
Vector 73 Occ=0.000000D+00 E= 1.979692D-01
MO Center= -7.4D-01, 5.4D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.851978 2 N s 275 -4.994157 10 C s
220 -4.792828 8 C pz 307 4.144596 11 C pz
372 4.123708 14 N s 72 -2.650895 3 O s
102 -2.611886 4 C px 103 -2.619139 4 C py
217 -2.592535 8 C s 159 -2.321861 6 C s
Vector 74 Occ=0.000000D+00 E= 2.004110D-01
MO Center= -9.2D-01, -5.3D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.865999 8 C pz 275 7.213969 10 C s
131 3.730931 5 C px 277 3.718654 10 C py
459 -3.674027 18 H s 219 3.403927 8 C py
499 -3.055476 22 H s 162 2.820314 6 C pz
489 2.808903 21 H s 161 -2.434786 6 C py
Vector 75 Occ=0.000000D+00 E= 2.009318D-01
MO Center= -2.7D-01, -2.7D+00, 3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.095947 10 C s 161 -6.646740 6 C py
43 5.351793 2 N s 459 -5.258075 18 H s
219 5.186736 8 C py 103 -4.064012 4 C py
102 -3.657741 4 C px 489 -3.662743 21 H s
130 3.603733 5 C s 217 -3.594086 8 C s
Vector 76 Occ=0.000000D+00 E= 2.102753D-01
MO Center= -4.9D-01, -1.4D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.776217 6 C pz 217 6.574386 8 C s
131 4.446988 5 C px 459 -4.461179 18 H s
275 -4.091576 10 C s 306 -3.700800 11 C py
159 3.559357 6 C s 102 -2.815829 4 C px
336 -2.816519 12 C pz 489 2.764241 21 H s
Vector 77 Occ=0.000000D+00 E= 2.148384D-01
MO Center= -5.1D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.658200 10 C s 372 -6.579118 14 N s
307 -6.000598 11 C pz 479 -4.869731 20 H s
161 4.569261 6 C py 220 4.379258 8 C pz
401 4.161192 15 O s 132 4.009595 5 C py
217 3.975435 8 C s 101 -3.593185 4 C s
Vector 78 Occ=0.000000D+00 E= 2.195879D-01
MO Center= -4.1D-02, -1.2D-01, -9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.710289 10 C s 401 -4.428278 15 O s
132 3.515316 5 C py 499 -3.495019 22 H s
334 -3.240969 12 C px 102 2.989174 4 C px
305 2.811669 11 C px 374 2.747007 14 N py
489 -2.743850 21 H s 276 2.578936 10 C px
Vector 79 Occ=0.000000D+00 E= 2.214675D-01
MO Center= -5.7D-01, -4.9D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.779742 14 N s 43 -7.016341 2 N s
307 6.981465 11 C pz 104 6.675329 4 C pz
219 -5.615668 8 C py 160 -5.386394 6 C px
220 -4.861873 8 C pz 336 -3.463646 12 C pz
275 -3.365396 10 C s 133 -3.279317 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.288552D-01
MO Center= 3.3D-01, -7.0D-01, 8.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.771282 8 C py 275 10.476014 10 C s
217 -9.931189 8 C s 131 -7.994086 5 C px
335 7.814817 12 C py 103 -6.725187 4 C py
162 -6.621223 6 C pz 305 6.388313 11 C px
133 -5.716716 5 C pz 352 -5.605424 13 H s
Vector 81 Occ=0.000000D+00 E= 2.333513D-01
MO Center= 2.0D-01, -7.7D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.252252 10 C s 217 -7.924145 8 C s
132 -7.291287 5 C py 220 -6.616960 8 C pz
104 5.887828 4 C pz 131 -5.914201 5 C px
219 5.665143 8 C py 130 5.210958 5 C s
159 -5.139569 6 C s 14 4.828776 1 O s
Vector 82 Occ=0.000000D+00 E= 2.395148D-01
MO Center= 2.7D-01, 4.0D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.505950 2 N s 220 6.047030 8 C pz
102 -5.722733 4 C px 131 5.510484 5 C px
335 -3.766968 12 C py 161 3.661334 6 C py
101 -3.613498 4 C s 14 -3.453855 1 O s
72 -3.385742 3 O s 104 -3.168497 4 C pz
Vector 83 Occ=0.000000D+00 E= 2.407843D-01
MO Center= -4.0D-02, 3.7D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.714830 12 C py 43 7.983322 2 N s
352 -7.681020 13 H s 218 6.115416 8 C px
161 3.992363 6 C py 305 -3.911168 11 C px
104 -3.470940 4 C pz 275 -3.296210 10 C s
334 3.273279 12 C px 499 3.233305 22 H s
Vector 84 Occ=0.000000D+00 E= 2.442276D-01
MO Center= -1.5D-01, -1.0D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.736907 10 C s 449 6.465798 17 H s
459 -5.827448 18 H s 217 -5.790775 8 C s
161 -4.842444 6 C py 103 -4.505950 4 C py
306 4.284557 11 C py 133 -4.086733 5 C pz
131 -3.942414 5 C px 219 3.923163 8 C py
Vector 85 Occ=0.000000D+00 E= 2.514058D-01
MO Center= -8.2D-01, -7.1D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.325994 6 C pz 160 7.606332 6 C px
130 -6.818850 5 C s 335 -5.725009 12 C py
103 5.336408 4 C py 219 -5.179642 8 C py
430 4.935372 16 O s 217 4.907164 8 C s
131 4.732386 5 C px 218 -4.670424 8 C px
Vector 86 Occ=0.000000D+00 E= 2.527274D-01
MO Center= 1.6D-01, -1.8D+00, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.818858 5 C pz 449 -9.991392 17 H s
459 8.421716 18 H s 43 6.606297 2 N s
161 6.067576 6 C py 131 6.035100 5 C px
104 -5.911706 4 C pz 275 5.831347 10 C s
220 3.197966 8 C pz 336 2.916278 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.588190D-01
MO Center= 6.4D-02, -3.9D-01, 9.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.015680 6 C pz 131 10.106041 5 C px
220 9.569789 8 C pz 217 9.111506 8 C s
130 -6.814849 5 C s 159 6.773544 6 C s
459 -6.423776 18 H s 103 6.063288 4 C py
104 -6.057174 4 C pz 101 -5.948701 4 C s
Vector 88 Occ=0.000000D+00 E= 2.677301D-01
MO Center= -3.8D-01, 9.1D-02, 8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -9.574442 11 C px 131 9.505989 5 C px
102 -8.073372 4 C px 372 -7.243119 14 N s
162 5.995829 6 C pz 132 5.485215 5 C py
334 4.816886 12 C px 218 4.753351 8 C px
217 4.178118 8 C s 101 -3.513963 4 C s
Vector 89 Occ=0.000000D+00 E= 2.683743D-01
MO Center= -3.4D-01, -7.5D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.858967 14 N s 160 8.124299 6 C px
162 7.707882 6 C pz 130 -6.365573 5 C s
489 -6.202102 21 H s 430 -6.095102 16 O s
459 5.702332 18 H s 217 5.491127 8 C s
218 -5.205851 8 C px 131 4.788973 5 C px
Vector 90 Occ=0.000000D+00 E= 2.768267D-01
MO Center= -2.1D-01, -4.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.299833 6 C pz 336 -7.951513 12 C pz
131 6.946054 5 C px 307 6.064716 11 C pz
217 5.304652 8 C s 132 4.290780 5 C py
352 -3.927520 13 H s 133 -3.892580 5 C pz
219 -3.755164 8 C py 102 -3.718699 4 C px
Vector 91 Occ=0.000000D+00 E= 2.827410D-01
MO Center= 1.5D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.593982 4 C pz 14 6.476602 1 O s
43 -5.805210 2 N s 336 -5.038178 12 C pz
45 5.000049 2 N py 46 -4.954855 2 N pz
161 -4.814643 6 C py 334 -4.656434 12 C px
132 4.427335 5 C py 133 -4.045726 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.859070D-01
MO Center= 2.1D-01, -7.2D-02, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.752545 8 C pz 372 -15.845859 14 N s
307 -14.775614 11 C pz 132 13.145906 5 C py
217 13.046680 8 C s 131 12.964098 5 C px
162 11.424725 6 C pz 160 10.278767 6 C px
101 -8.987627 4 C s 159 8.967404 6 C s
Vector 93 Occ=0.000000D+00 E= 2.866847D-01
MO Center= -6.0D-02, 1.6D-01, 8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.479842 8 C s 131 18.083397 5 C px
132 16.234554 5 C py 104 -15.967036 4 C pz
162 15.632129 6 C pz 160 15.399832 6 C px
220 14.993618 8 C pz 130 -14.689702 5 C s
101 -12.979416 4 C s 307 -12.167458 11 C pz
Vector 94 Occ=0.000000D+00 E= 2.910090D-01
MO Center= 3.8D-01, 2.0D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.823674 2 N s 102 -8.554204 4 C px
219 7.736056 8 C py 161 -7.585993 6 C py
306 -6.388680 11 C py 372 5.945343 14 N s
104 -5.581763 4 C pz 14 -5.414805 1 O s
335 4.984214 12 C py 459 -4.959285 18 H s
Vector 95 Occ=0.000000D+00 E= 2.954711D-01
MO Center= -2.4D-01, -2.5D-02, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.993026 11 C pz 103 -11.326664 4 C py
220 -9.413180 8 C pz 161 -9.324780 6 C py
372 8.780402 14 N s 217 -8.682632 8 C s
219 8.413759 8 C py 72 -6.685931 3 O s
45 6.628361 2 N py 104 6.290503 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.022511D-01
MO Center= 4.6D-02, -1.4D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.708730 2 N s 220 -10.302241 8 C pz
102 -8.538315 4 C px 372 -8.531389 14 N s
219 -8.255214 8 C py 306 7.362018 11 C py
275 -7.164116 10 C s 14 -6.959948 1 O s
104 -6.785458 4 C pz 307 -6.395284 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.067618D-01
MO Center= -2.1D-01, -1.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.419135 5 C px 372 12.125657 14 N s
162 11.392886 6 C pz 307 10.362111 11 C pz
219 -10.105345 8 C py 217 8.809226 8 C s
130 -8.366193 5 C s 336 -8.011374 12 C pz
43 7.899327 2 N s 101 -6.934758 4 C s
Vector 98 Occ=0.000000D+00 E= 3.136334D-01
MO Center= 3.7D-01, -4.8D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.598895 8 C py 307 8.379291 11 C pz
372 8.308980 14 N s 161 -6.080581 6 C py
306 -5.737442 11 C py 275 5.476772 10 C s
217 -5.244883 8 C s 159 -4.723542 6 C s
131 -4.451345 5 C px 305 4.339474 11 C px
Vector 99 Occ=0.000000D+00 E= 3.244611D-01
MO Center= 3.8D-01, 1.6D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.417090 2 N s 104 -6.358359 4 C pz
162 5.790783 6 C pz 220 5.057825 8 C pz
372 -4.804556 14 N s 102 -4.409739 4 C px
130 -4.356264 5 C s 132 4.003351 5 C py
97 -3.914436 4 C s 101 -3.665326 4 C s
Vector 100 Occ=0.000000D+00 E= 3.302845D-01
MO Center= -5.7D-01, -6.7D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.834541 10 C s 219 10.663122 8 C py
307 -8.093923 11 C pz 336 7.161920 12 C pz
162 -6.879736 6 C pz 220 6.571338 8 C pz
217 -5.986623 8 C s 372 -5.939709 14 N s
160 -5.566669 6 C px 130 5.310022 5 C s
Vector 101 Occ=0.000000D+00 E= 3.358683D-01
MO Center= 3.4D-01, -3.8D-01, 6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.415118 8 C s 219 -17.116294 8 C py
43 -14.855720 2 N s 103 14.555590 4 C py
162 12.727807 6 C pz 131 11.557900 5 C px
160 11.564377 6 C px 130 -10.203331 5 C s
372 10.138049 14 N s 161 9.492097 6 C py
Vector 102 Occ=0.000000D+00 E= 3.396790D-01
MO Center= 4.2D-01, 2.5D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.258479 8 C s 131 10.204062 5 C px
219 -10.093490 8 C py 104 -10.042076 4 C pz
162 9.677562 6 C pz 130 -7.571510 5 C s
220 7.511450 8 C pz 160 7.169752 6 C px
101 -7.014647 4 C s 132 7.022338 5 C py
Vector 103 Occ=0.000000D+00 E= 3.450997D-01
MO Center= -6.2D-01, -7.6D-02, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.499499 14 N s 43 6.325412 2 N s
307 6.213784 11 C pz 401 -5.789622 15 O s
132 -4.151461 5 C py 159 -4.023718 6 C s
304 -3.856082 11 C s 217 -3.426954 8 C s
374 3.420376 14 N py 306 -3.352603 11 C py
Vector 104 Occ=0.000000D+00 E= 3.529622D-01
MO Center= -4.0D-01, -2.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.378904 10 C s 307 -7.909226 11 C pz
220 7.863824 8 C pz 104 -7.299170 4 C pz
336 5.859258 12 C pz 43 5.644405 2 N s
133 4.314417 5 C pz 306 3.966708 11 C py
162 -3.516244 6 C pz 305 -3.459834 11 C px
Vector 105 Occ=0.000000D+00 E= 3.623174D-01
MO Center= -2.2D-01, -9.0D-02, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.684444 8 C pz 275 13.133100 10 C s
307 -10.470321 11 C pz 131 10.304186 5 C px
132 9.569915 5 C py 101 -9.354857 4 C s
130 -8.977113 5 C s 160 8.626667 6 C px
162 8.319557 6 C pz 104 -7.491640 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.684851D-01
MO Center= -1.3D-01, -1.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.021352 5 C px 217 10.173809 8 C s
220 8.268990 8 C pz 132 7.342732 5 C py
101 -7.029462 4 C s 162 6.968620 6 C pz
130 -6.561389 5 C s 307 -6.341019 11 C pz
103 6.296565 4 C py 305 -6.045001 11 C px
Vector 107 Occ=0.000000D+00 E= 3.716461D-01
MO Center= -1.8D-01, 7.8D-02, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.316345 14 N s 336 5.128963 12 C pz
307 5.088765 11 C pz 217 -4.893457 8 C s
132 -4.607387 5 C py 46 4.375042 2 N pz
220 -4.362076 8 C pz 14 -4.191628 1 O s
159 -4.074829 6 C s 45 -3.978959 2 N py
Vector 108 Occ=0.000000D+00 E= 3.785591D-01
MO Center= 2.1D-01, 6.3D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.492680 12 C pz 103 -5.425084 4 C py
307 -5.276436 11 C pz 217 -5.201359 8 C s
374 5.128718 14 N py 131 -5.101586 5 C px
334 5.104515 12 C px 219 5.020611 8 C py
101 3.837069 4 C s 133 -3.812890 5 C pz
Vector 109 Occ=0.000000D+00 E= 3.816527D-01
MO Center= 6.1D-01, -2.4D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.871768 5 C px 220 14.252928 8 C pz
217 12.737831 8 C s 162 10.547177 6 C pz
132 10.021551 5 C py 306 -8.863787 11 C py
160 8.495271 6 C px 101 -8.206908 4 C s
133 8.102431 5 C pz 130 -7.978376 5 C s
Vector 110 Occ=0.000000D+00 E= 3.853250D-01
MO Center= -4.2D-01, -2.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.097835 5 C px 336 -8.604190 12 C pz
275 -8.531422 10 C s 130 -8.372403 5 C s
217 8.259634 8 C s 220 8.220995 8 C pz
162 8.007315 6 C pz 160 7.449392 6 C px
218 -7.441022 8 C px 101 -6.631578 4 C s
Vector 111 Occ=0.000000D+00 E= 3.923905D-01
MO Center= 2.0D-02, -3.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.787026 10 C s 217 -8.578829 8 C s
219 7.785473 8 C py 132 -7.629248 5 C py
162 -5.211723 6 C pz 131 -5.039038 5 C px
305 5.056587 11 C px 159 -4.864011 6 C s
130 4.712473 5 C s 220 -4.392286 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.946052D-01
MO Center= 2.0D-01, 1.5D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.354631 5 C s 219 9.254130 8 C py
220 -9.095940 8 C pz 161 -8.826340 6 C py
104 8.037637 4 C pz 101 7.548858 4 C s
162 -6.504756 6 C pz 43 -5.894373 2 N s
103 -5.468941 4 C py 307 5.478781 11 C pz
Vector 113 Occ=0.000000D+00 E= 3.966277D-01
MO Center= 2.7D-01, 3.8D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.185851 10 C s 220 9.298753 8 C pz
219 9.121864 8 C py 335 5.426851 12 C py
307 -4.796309 11 C pz 132 4.740475 5 C py
306 -4.060333 11 C py 305 3.708269 11 C px
104 -3.539068 4 C pz 130 -3.548783 5 C s
Vector 114 Occ=0.000000D+00 E= 4.016475D-01
MO Center= -2.5D-01, -1.9D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.664162 10 C s 220 10.965267 8 C pz
218 -9.101579 8 C px 335 -8.920904 12 C py
130 -8.117912 5 C s 162 8.038636 6 C pz
161 -7.976709 6 C py 334 -7.734225 12 C px
305 7.353256 11 C px 160 7.197028 6 C px
Vector 115 Occ=0.000000D+00 E= 4.157250D-01
MO Center= -7.0D-01, -3.5D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -16.357571 11 C pz 220 15.975689 8 C pz
103 12.256226 4 C py 217 12.268397 8 C s
104 -9.910916 4 C pz 130 -9.931427 5 C s
372 -9.917354 14 N s 162 9.578549 6 C pz
101 -9.073034 4 C s 160 8.892508 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180290D-01
MO Center= 2.4D-01, 8.1D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.738584 12 C py 336 -5.448873 12 C pz
275 5.074522 10 C s 133 -4.905510 5 C pz
104 4.639114 4 C pz 352 -4.309188 13 H s
305 3.760655 11 C px 155 3.724042 6 C s
449 3.434063 17 H s 44 3.205405 2 N px
Vector 117 Occ=0.000000D+00 E= 4.220056D-01
MO Center= -3.8D-01, -4.7D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.952158 6 C py 459 7.978983 18 H s
307 -7.579383 11 C pz 217 -6.337415 8 C s
305 6.199091 11 C px 14 5.339308 1 O s
306 5.273540 11 C py 275 5.041681 10 C s
46 -5.012165 2 N pz 45 4.873366 2 N py
Vector 118 Occ=0.000000D+00 E= 4.236028D-01
MO Center= -6.7D-01, -5.5D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.681473 4 C py 220 7.531366 8 C pz
161 7.359539 6 C py 307 -6.337879 11 C pz
217 5.538845 8 C s 372 -5.303472 14 N s
45 -5.252341 2 N py 335 -4.993687 12 C py
459 5.000756 18 H s 131 4.761262 5 C px
Vector 119 Occ=0.000000D+00 E= 4.335543D-01
MO Center= -2.6D-01, -2.2D-01, 5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.680675 14 N py 217 6.885692 8 C s
104 -6.563749 4 C pz 133 6.460227 5 C pz
430 6.424592 16 O s 131 6.197644 5 C px
401 -6.087214 15 O s 219 -6.047628 8 C py
306 -5.780067 11 C py 449 -4.941840 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386631D-01
MO Center= 2.1D-01, -3.3D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.187698 5 C py 220 8.712654 8 C pz
217 6.621715 8 C s 162 6.091294 6 C pz
449 5.906582 17 H s 160 5.627356 6 C px
336 -5.324667 12 C pz 102 5.069325 4 C px
126 -4.840874 5 C s 161 -4.819966 6 C py
Vector 121 Occ=0.000000D+00 E= 4.429232D-01
MO Center= -4.8D-02, 4.2D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 6.795892 11 C py 335 -6.217076 12 C py
372 -5.790905 14 N s 46 5.403621 2 N pz
220 -5.056022 8 C pz 132 -4.798134 5 C py
373 -4.733736 14 N px 162 -4.299821 6 C pz
160 -4.217876 6 C px 45 -4.100832 2 N py
Vector 122 Occ=0.000000D+00 E= 4.443663D-01
MO Center= -3.0D-01, 1.4D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.926349 8 C py 162 -8.737995 6 C pz
132 -8.634421 5 C py 131 -8.542875 5 C px
104 7.626956 4 C pz 335 6.524870 12 C py
217 -5.912035 8 C s 130 5.421165 5 C s
305 5.188577 11 C px 307 5.181824 11 C pz
Vector 123 Occ=0.000000D+00 E= 4.509830D-01
MO Center= 8.1D-02, -3.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.073334 4 C pz 220 -8.669785 8 C pz
133 -7.380952 5 C pz 374 6.925174 14 N py
372 -6.607038 14 N s 336 -6.560256 12 C pz
219 6.332198 8 C py 430 5.323316 16 O s
46 -5.222030 2 N pz 306 -5.134281 11 C py
Vector 124 Occ=0.000000D+00 E= 4.526450D-01
MO Center= -1.1D+00, -6.2D-02, -7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.925190 10 C s 218 8.845475 8 C px
160 -6.679041 6 C px 220 -6.455716 8 C pz
375 5.997793 14 N pz 372 -5.218487 14 N s
307 -5.112682 11 C pz 305 -4.863434 11 C px
130 4.816696 5 C s 430 4.766347 16 O s
Vector 125 Occ=0.000000D+00 E= 4.595444D-01
MO Center= -1.6D+00, -6.7D-01, -9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.789306 8 C pz 307 -10.072781 11 C pz
159 6.487783 6 C s 217 6.281070 8 C s
188 -4.551681 7 O s 248 -4.274525 9 O py
213 4.049966 8 C s 300 -3.845759 11 C s
499 -3.850189 22 H s 275 3.747456 10 C s
Vector 126 Occ=0.000000D+00 E= 4.642286D-01
MO Center= -6.3D-01, 1.0D-02, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.127217 2 N s 162 -7.690347 6 C pz
372 -5.856996 14 N s 14 -5.326809 1 O s
131 -5.134704 5 C px 220 4.817446 8 C pz
307 -4.708254 11 C pz 102 4.593003 4 C px
430 4.353045 16 O s 46 3.596485 2 N pz
Vector 127 Occ=0.000000D+00 E= 4.664892D-01
MO Center= 2.2D-01, -1.5D-01, 7.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.434520 8 C s 103 14.540028 4 C py
219 -12.816887 8 C py 131 12.371400 5 C px
220 11.759372 8 C pz 162 10.074199 6 C pz
130 -9.662570 5 C s 159 8.947744 6 C s
101 -8.638525 4 C s 45 -8.212551 2 N py
Vector 128 Occ=0.000000D+00 E= 4.737748D-01
MO Center= -1.1D-01, -4.3D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.150448 2 N s 131 9.868306 5 C px
162 8.408386 6 C pz 336 -7.716024 12 C pz
217 6.749062 8 C s 72 -5.902856 3 O s
219 -5.131287 8 C py 449 -5.137280 17 H s
133 5.056005 5 C pz 102 -4.795275 4 C px
Vector 129 Occ=0.000000D+00 E= 4.778504D-01
MO Center= -2.5D-01, 1.6D-02, -9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.687397 8 C pz 372 -8.042210 14 N s
131 6.868075 5 C px 217 5.808038 8 C s
43 5.684555 2 N s 375 -5.388117 14 N pz
101 -5.186647 4 C s 103 4.577135 4 C py
300 4.587828 11 C s 401 4.563986 15 O s
Vector 130 Occ=0.000000D+00 E= 4.802207D-01
MO Center= 2.5D-01, 4.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.982730 8 C pz 104 -12.073457 4 C pz
131 11.445992 5 C px 307 -9.865632 11 C pz
217 9.788009 8 C s 132 7.721791 5 C py
130 -7.572299 5 C s 101 -7.426018 4 C s
162 7.245677 6 C pz 372 7.230033 14 N s
Vector 131 Occ=0.000000D+00 E= 4.855069D-01
MO Center= -2.9D-02, -1.2D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.054976 14 N s 43 7.968536 2 N s
430 -6.202016 16 O s 161 5.684565 6 C py
307 4.718465 11 C pz 220 -4.526566 8 C pz
219 -4.309010 8 C py 335 4.199575 12 C py
459 4.017631 18 H s 218 -3.882550 8 C px
Vector 132 Occ=0.000000D+00 E= 4.932110D-01
MO Center= 1.1D-01, -2.1D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.200363 6 C px 131 14.163203 5 C px
217 13.034243 8 C s 132 11.348204 5 C py
220 11.285650 8 C pz 133 10.119988 5 C pz
101 -9.868576 4 C s 334 -9.251600 12 C px
130 -9.115202 5 C s 162 8.981487 6 C pz
Vector 133 Occ=0.000000D+00 E= 4.989653D-01
MO Center= -7.2D-01, -1.4D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.415732 14 N s 162 -9.755581 6 C pz
217 -9.352177 8 C s 220 -9.350221 8 C pz
218 8.536965 8 C px 132 -7.671087 5 C py
160 -7.656979 6 C px 188 7.663335 7 O s
307 7.431681 11 C pz 401 -6.730344 15 O s
Vector 134 Occ=0.000000D+00 E= 5.041884D-01
MO Center= -5.5D-02, 6.4D-03, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.706099 14 N s 43 12.328762 2 N s
217 -10.866778 8 C s 131 -10.196270 5 C px
160 -9.747703 6 C px 103 -9.469848 4 C py
132 -7.724198 5 C py 72 -7.679963 3 O s
130 7.657224 5 C s 162 -7.457940 6 C pz
center of mass
--------------
x = -0.10865439 y = -0.07330600 z = 0.03605197
moments of inertia (a.u.)
------------------
4237.733532848484 -841.058423793047 -1136.673511555889
-841.058423793047 4204.427163485232 -244.954426248797
-1136.673511555889 -244.954426248797 2942.790249777700
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.082786 7.609157 7.609157 -15.135528
1 0 1 0 -0.973311 8.593924 8.593924 -18.161159
1 0 0 1 -0.623886 -1.618437 -1.618437 2.612988
2 2 0 0 -83.530622 -414.465553 -414.465553 745.400485
2 1 1 0 -8.189926 -223.695437 -223.695437 439.200948
2 1 0 1 -9.391856 -290.358802 -290.358802 571.325748
2 0 2 0 -73.946497 -444.911055 -444.911055 815.875612
2 0 1 1 3.305131 -70.536888 -70.536888 144.378907
2 0 0 2 -90.676023 -755.730314 -755.730314 1420.784604
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.321668 0.738324 5.767030 0.000333 -0.000287 0.000694
2 N 3.543326 1.871477 3.883596 -0.000776 0.000118 -0.000989
3 O 4.371956 3.953805 3.241777 0.000339 0.000274 0.000122
4 C 1.557669 0.690829 2.353416 -0.000300 -0.000517 0.000792
5 C 0.603807 -1.623385 3.104278 0.000528 0.001063 -0.000076
6 C -1.692972 -2.615324 1.869282 0.000009 -0.001001 0.000878
7 O -4.089013 -1.878382 3.224871 -0.000594 0.000738 0.000329
8 C -1.721779 -1.832766 -0.825788 0.000566 0.000573 0.000375
9 O -3.102940 -3.317000 -2.470271 -0.000393 0.000112 -0.000325
10 C -1.680111 -5.216893 -3.744635 -0.000131 -0.000529 -0.000097
11 C -0.690940 0.482760 -1.502082 0.000025 -0.000149 -0.000377
12 C 0.837061 1.913558 0.128182 0.000042 -0.000298 -0.000233
13 H 1.499904 3.762061 -0.378848 -0.000090 0.000285 -0.000168
14 N -1.118086 1.549347 -4.015589 0.000317 0.000434 0.000578
15 O -1.412633 3.852993 -4.182183 -0.000115 -0.000048 -0.000038
16 O -1.144036 0.128900 -5.857945 -0.000108 -0.000254 -0.000751
17 H 1.426782 -2.611915 4.682403 0.000098 -0.000332 -0.000030
18 H -1.816714 -4.667366 1.995521 0.000132 -0.000122 -0.000687
19 H -4.015590 -0.069225 3.398328 0.000009 -0.000254 0.000014
20 H -3.018883 -6.287363 -4.885501 -0.000017 -0.000061 -0.000086
21 H -0.769574 -6.487273 -2.390581 0.000059 0.000213 0.000049
22 H -0.254544 -4.367627 -4.966528 0.000067 0.000042 0.000027
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.75 |
----------------------------------------
| WALL | 0.01 | 19.34 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -831.89952793 -2.9D-05 0.00081 0.00020 0.01705 0.08231 3043.6
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 1.23392 0.00081
2 Stretch 2 3 1.23364 0.00033
3 Stretch 2 4 1.46633 -0.00013
4 Stretch 4 5 1.38289 -0.00037
5 Stretch 4 12 1.39667 0.00054
6 Stretch 5 6 1.47643 0.00038
7 Stretch 5 17 1.07736 0.00018
8 Stretch 6 7 1.50808 0.00078
9 Stretch 6 8 1.48515 0.00046
10 Stretch 6 18 1.08992 0.00007
11 Stretch 7 19 0.96254 -0.00025
12 Stretch 8 9 1.38143 0.00062
13 Stretch 8 11 1.38819 -0.00004
14 Stretch 9 10 1.42564 0.00028
15 Stretch 10 20 1.08962 0.00009
16 Stretch 10 21 1.09431 -0.00007
17 Stretch 10 22 1.09048 0.00005
18 Stretch 11 12 1.40404 -0.00002
19 Stretch 11 14 1.46246 0.00023
20 Stretch 12 13 1.07325 0.00027
21 Stretch 14 15 1.23212 -0.00003
22 Stretch 14 16 1.23113 0.00075
23 Bend 1 2 3 122.53435 -0.00018
24 Bend 1 2 4 118.56678 -0.00002
25 Bend 2 4 5 118.69930 0.00001
26 Bend 2 4 12 117.63524 -0.00007
27 Bend 3 2 4 118.89886 0.00020
28 Bend 4 5 6 119.21792 -0.00004
29 Bend 4 5 17 120.34141 0.00012
30 Bend 4 12 11 115.17916 0.00013
31 Bend 4 12 13 122.94140 0.00003
32 Bend 5 4 12 123.56253 0.00006
33 Bend 5 6 7 112.93134 -0.00005
34 Bend 5 6 8 109.53484 -0.00011
35 Bend 5 6 18 112.11973 0.00017
36 Bend 6 5 17 120.21523 -0.00008
37 Bend 6 7 19 105.58221 0.00000
38 Bend 6 8 9 116.86056 -0.00008
39 Bend 6 8 11 119.31776 0.00011
40 Bend 7 6 8 112.08884 0.00006
41 Bend 7 6 18 100.25140 0.00013
42 Bend 8 6 18 109.63618 -0.00018
43 Bend 8 9 10 114.80364 0.00002
44 Bend 8 11 12 122.94909 -0.00014
45 Bend 8 11 14 120.95668 0.00022
46 Bend 9 8 11 123.18564 -0.00003
47 Bend 9 10 20 106.57861 0.00010
48 Bend 9 10 21 110.85713 -0.00012
49 Bend 9 10 22 110.80565 -0.00003
50 Bend 11 12 13 121.74257 -0.00016
51 Bend 11 14 15 117.80485 -0.00007
52 Bend 11 14 16 119.09864 0.00020
53 Bend 12 11 14 116.08578 -0.00007
54 Bend 15 14 16 123.09276 -0.00013
55 Bend 20 10 21 109.25070 0.00007
56 Bend 20 10 22 109.60338 0.00001
57 Bend 21 10 22 109.68370 -0.00002
58 Torsion 1 2 4 5 1.12727 -0.00004
59 Torsion 1 2 4 12 -175.31678 0.00001
60 Torsion 2 4 5 6 168.97308 -0.00006
61 Torsion 2 4 5 17 -5.58393 -0.00009
62 Torsion 2 4 12 11 168.06888 -0.00002
63 Torsion 2 4 12 13 -7.74104 -0.00005
64 Torsion 3 2 4 5 -178.90129 -0.00005
65 Torsion 3 2 4 12 4.65466 0.00000
66 Torsion 4 5 6 7 -91.73720 0.00004
67 Torsion 4 5 6 8 33.94958 -0.00000
68 Torsion 4 5 6 18 155.89514 -0.00020
69 Torsion 4 12 11 8 8.84372 0.00004
70 Torsion 4 12 11 14 -170.10695 -0.00004
71 Torsion 5 4 12 11 -8.18771 0.00004
72 Torsion 5 4 12 13 176.00238 0.00001
73 Torsion 5 6 7 19 53.01331 -0.00015
74 Torsion 5 6 8 9 155.56184 0.00006
75 Torsion 5 6 8 11 -33.28620 0.00004
76 Torsion 6 5 4 12 -14.80780 -0.00012
77 Torsion 6 8 9 10 -94.43612 0.00010
78 Torsion 6 8 11 12 13.34967 -0.00007
79 Torsion 6 8 11 14 -167.74932 0.00001
80 Torsion 7 6 5 17 82.82683 0.00009
81 Torsion 7 6 8 9 -78.26955 -0.00006
82 Torsion 7 6 8 11 92.88242 -0.00007
83 Torsion 8 6 5 17 -151.48640 0.00004
84 Torsion 8 6 7 19 -71.28654 -0.00000
85 Torsion 8 9 10 20 177.10461 -0.00002
86 Torsion 8 9 10 21 58.31771 -0.00010
87 Torsion 8 9 10 22 -63.71239 0.00003
88 Torsion 8 11 12 13 -175.29111 0.00007
89 Torsion 8 11 14 15 142.53801 -0.00010
90 Torsion 8 11 14 16 -38.14477 -0.00000
91 Torsion 9 8 6 18 32.13967 0.00004
92 Torsion 9 8 11 12 -176.08720 -0.00009
93 Torsion 9 8 11 14 2.81381 -0.00002
94 Torsion 10 9 8 11 94.78528 0.00010
95 Torsion 11 8 6 18 -156.70836 0.00002
96 Torsion 12 4 5 17 170.63519 -0.00016
97 Torsion 12 11 14 15 -38.48879 -0.00003
98 Torsion 12 11 14 16 140.82842 0.00007
99 Torsion 13 12 11 14 5.75822 -0.00000
100 Torsion 17 5 6 18 -29.54083 -0.00015
101 Torsion 18 6 7 19 172.48540 0.00011
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.64755E-07
Largest S eigenvalue : 6.11768E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.65D-07 1.51D-06 2.20D-06 5.63D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2915.4
Time prior to 1st pass: 2915.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8994960434 -1.86D+03 5.99D-05 2.74D-04 2925.2
d= 0,ls=0.0,diis 2 -831.8995401294 -4.41D-05 1.06D-05 7.60D-06 2935.0
d= 0,ls=0.0,diis 3 -831.8995387280 1.40D-06 7.20D-06 2.41D-05 2944.7
d= 0,ls=0.0,diis 4 -831.8995409051 -2.18D-06 2.38D-06 2.29D-06 2954.5
d= 0,ls=0.0,diis 5 -831.8995410682 -1.63D-07 1.17D-06 7.15D-07 2964.3
Total DFT energy = -831.899541068238
One electron energy = -3196.467106030526
Coulomb energy = 1441.770922467470
Exchange-Corr. energy = -106.108332778507
Nuclear repulsion energy = 1028.904975273325
Numeric. integr. density = 112.000051547199
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004211D+01
MO Center= 3.2D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108495D+00
MO Center= -6.3D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389650 14 N s 422 0.269498 16 O s
393 0.266036 15 O s 368 0.164403 14 N s
426 0.158184 16 O s 397 0.152393 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101887D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390607 2 N s 6 0.267712 1 O s
64 0.267430 3 O s 10 0.157204 1 O s
68 0.156291 3 O s 39 0.150437 2 N s
Vector 18 Occ=2.000000D+00 E=-9.395667D-01
MO Center= -1.2D+00, -1.0D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.426342 9 O s 242 0.269239 9 O s
393 -0.196719 15 O s 422 0.174423 16 O s
Vector 19 Occ=2.000000D+00 E=-9.309985D-01
MO Center= -8.5D-01, 2.2D-01, -2.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.314571 16 O s 393 0.301562 15 O s
238 0.261004 9 O s 426 -0.225867 16 O s
397 0.211971 15 O s 242 0.171901 9 O s
366 0.159948 14 N py
Vector 20 Occ=2.000000D+00 E=-9.265075D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357416 1 O s 64 -0.357599 3 O s
10 0.264524 1 O s 68 -0.264779 3 O s
37 -0.163581 2 N py
Vector 21 Occ=2.000000D+00 E=-8.704064D-01
MO Center= -1.9D+00, -9.0D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503125 7 O s 184 0.348208 7 O s
176 -0.170766 7 O s 151 0.167991 6 C s
Vector 22 Occ=2.000000D+00 E=-7.490171D-01
MO Center= 1.0D-01, 1.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251713 11 C s 93 0.241220 4 C s
325 0.212426 12 C s
Vector 23 Occ=2.000000D+00 E=-6.939204D-01
MO Center= 3.3D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248844 4 C s 296 -0.242390 11 C s
372 0.156693 14 N s
Vector 24 Occ=2.000000D+00 E=-6.436861D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267922 6 C s 209 0.203759 8 C s
122 0.161976 5 C s
Vector 25 Occ=2.000000D+00 E=-5.999898D-01
MO Center= -4.2D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352652 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759334D-01
MO Center= 8.9D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286615 12 C s 364 -0.221359 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362906D-01
MO Center= 3.9D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212318 5 C s 209 0.206391 8 C s
267 0.198609 10 C s 35 0.194796 2 N s
238 -0.163882 9 O s
Vector 28 Occ=2.000000D+00 E=-5.010053D-01
MO Center= -4.7D-01, -4.1D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248981 6 C s 325 0.171940 12 C s
Vector 29 Occ=2.000000D+00 E=-4.589769D-01
MO Center= 4.6D-02, 4.4D-01, -8.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217655 16 O s 422 0.200833 16 O s
364 -0.195780 14 N s 397 0.169374 15 O s
393 0.160290 15 O s
Vector 30 Occ=2.000000D+00 E=-4.450031D-01
MO Center= 9.3D-01, 7.5D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191859 1 O s 68 0.182358 3 O s
6 0.175343 1 O s 64 0.165950 3 O s
35 -0.162629 2 N s
Vector 31 Occ=2.000000D+00 E=-4.173589D-01
MO Center= -5.5D-01, 3.4D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272586 14 N px 361 0.179467 14 N px
369 0.172297 14 N px 220 0.170761 8 C pz
394 0.150034 15 O px
Vector 32 Occ=2.000000D+00 E=-4.088049D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.230647 2 N px 38 -0.191068 2 N pz
32 0.151389 2 N px
Vector 33 Occ=2.000000D+00 E=-4.040428D-01
MO Center= -4.7D-01, -6.0D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.141621 9 O pz 240 0.136101 9 O py
Vector 34 Occ=2.000000D+00 E=-4.017720D-01
MO Center= -1.1D-02, 9.6D-01, -1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.212317 15 O s 366 0.194778 14 N py
395 -0.182858 15 O py 426 0.178660 16 O s
393 -0.176628 15 O s 425 -0.155738 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930571D-01
MO Center= 1.4D+00, 9.5D-01, 1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.226854 1 O s 68 -0.198484 3 O s
6 0.181687 1 O s 9 0.164524 1 O pz
37 0.159618 2 N py 64 -0.158053 3 O s
38 -0.155188 2 N pz 66 -0.154951 3 O py
Vector 36 Occ=2.000000D+00 E=-3.817156D-01
MO Center= 3.9D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188786 4 C s
Vector 37 Occ=2.000000D+00 E=-3.675284D-01
MO Center= -1.2D+00, -7.7D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212253 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551068D-01
MO Center= -5.4D-01, -1.2D+00, -4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160638 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494354D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189533 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.190724D-01
MO Center= -3.7D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.145556 10 C py 497 0.134427 22 H s
Vector 41 Occ=2.000000D+00 E=-3.073030D-01
MO Center= -8.6D-01, -1.3D+00, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182192 6 C py 181 0.161082 7 O px
Vector 42 Occ=2.000000D+00 E=-3.017474D-01
MO Center= -1.8D-01, -2.5D-01, 3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.149207 12 C py
Vector 43 Occ=2.000000D+00 E=-2.629002D-01
MO Center= -6.2D-02, -6.1D-01, 8.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167589 17 H s 125 0.155257 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.443329D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242730 9 O px 243 0.212715 9 O px
235 0.167472 9 O px 268 -0.159380 10 C px
477 0.157858 20 H s
Vector 45 Occ=2.000000D+00 E=-2.355809D-01
MO Center= -9.4D-01, -8.3D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180132 7 O py 184 -0.176436 7 O s
457 0.152783 18 H s
Vector 46 Occ=2.000000D+00 E=-2.174955D-01
MO Center= -3.6D-01, 6.9D-02, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144148 12 C px
Vector 47 Occ=2.000000D+00 E=-2.022974D-01
MO Center= -5.5D-01, 6.7D-01, -2.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.227238 15 O px 398 0.204888 15 O px
425 0.173076 16 O pz 423 -0.170281 16 O px
396 0.159134 15 O pz 390 0.156780 15 O px
427 -0.155364 16 O px 429 0.152441 16 O pz
Vector 48 Occ=2.000000D+00 E=-1.978509D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.243880 16 O px 372 0.234957 14 N s
427 -0.222862 16 O px 394 0.204890 15 O px
307 0.188465 11 C pz 398 0.188420 15 O px
419 -0.167968 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948386D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.238505 3 O px 69 0.218006 3 O px
7 -0.203203 1 O px 11 -0.185660 1 O px
9 0.181872 1 O pz 13 0.163903 1 O pz
61 0.164096 3 O px 67 -0.161388 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923461D-01
MO Center= 1.5D+00, 1.2D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.190194 3 O pz 7 0.182632 1 O px
71 0.182234 3 O pz 11 0.164863 1 O px
43 0.164368 2 N s 65 0.158998 3 O px
396 0.153367 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.799904D-01
MO Center= -5.9D-01, 4.7D-01, -1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.247089 15 O pz 424 0.248288 16 O py
400 0.233207 15 O pz 428 0.222905 16 O py
420 0.173900 16 O py 392 0.170797 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.747899D-01
MO Center= -1.3D+00, -8.2D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.194381 8 C py 183 0.189575 7 O pz
162 0.187887 6 C pz 187 0.178091 7 O pz
241 0.162046 9 O pz 245 0.153347 9 O pz
181 0.152457 7 O px 240 -0.152842 9 O py
244 -0.151944 9 O py
Vector 53 Occ=2.000000D+00 E=-1.716226D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261431 1 O py 67 -0.256488 3 O pz
12 0.237329 1 O py 71 -0.235301 3 O pz
4 0.182754 1 O py 131 -0.182103 5 C px
7 0.178213 1 O px 63 -0.178442 3 O pz
11 0.172112 1 O px 65 -0.159406 3 O px
Vector 54 Occ=2.000000D+00 E=-1.442898D-01
MO Center= -1.4D+00, -1.2D+00, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.247837 7 O pz 187 0.242820 7 O pz
241 -0.200994 9 O pz 245 -0.200362 9 O pz
179 0.172711 7 O pz 244 0.150241 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310748D-01
MO Center= -1.3D-01, -4.7D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.179978 11 C px
Vector 56 Occ=2.000000D+00 E=-4.947507D-02
MO Center= -2.1D-01, -3.7D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.182544 12 C px 210 0.181187 8 C px
214 0.180476 8 C px 326 -0.177312 12 C px
219 -0.156526 8 C py
Vector 57 Occ=0.000000D+00 E= 3.322842D-02
MO Center= 1.5D+00, 9.0D-01, 1.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.281917 8 C pz 40 -0.252673 2 N px
161 0.231571 6 C py 36 -0.217293 2 N px
42 0.203545 2 N pz 38 0.173712 2 N pz
307 -0.174552 11 C pz 69 0.168989 3 O px
162 0.169505 6 C pz 11 0.164525 1 O px
Vector 58 Occ=0.000000D+00 E= 3.626719D-02
MO Center= -4.7D-01, 5.5D-01, -1.7D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.368488 14 N px 365 0.314722 14 N px
275 0.284483 10 C s 427 -0.246022 16 O px
398 -0.243056 15 O px 372 -0.228519 14 N s
271 0.227282 10 C s 423 -0.216393 16 O px
394 -0.214123 15 O px 361 0.209854 14 N px
Vector 59 Occ=0.000000D+00 E= 8.275220D-02
MO Center= -6.8D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.278181 10 C s 479 -2.058294 20 H s
220 1.723344 8 C pz 489 -1.683094 21 H s
219 1.315662 8 C py 499 -1.276064 22 H s
161 -1.139298 6 C py 459 -1.097730 18 H s
271 0.906527 10 C s 246 -0.841942 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034489D-01
MO Center= -3.1D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.797307 17 H s 133 -2.741053 5 C pz
479 -2.402062 20 H s 459 2.256522 18 H s
131 -2.129663 5 C px 275 1.957575 10 C s
102 1.792120 4 C px 161 1.792930 6 C py
217 -1.471510 8 C s 43 -1.418341 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103608D-01
MO Center= -1.3D+00, -3.6D-01, 5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.989955 13 H s 161 2.792201 6 C py
335 2.328404 12 C py 459 2.332048 18 H s
479 -2.255113 20 H s 489 2.138825 21 H s
469 -1.822491 19 H s 133 -1.304141 5 C pz
449 1.219048 17 H s 131 -1.063892 5 C px
Vector 62 Occ=0.000000D+00 E= 1.166473D-01
MO Center= -3.5D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.415787 10 C s 459 3.757874 18 H s
499 -3.428803 22 H s 479 3.408574 20 H s
219 3.147625 8 C py 335 3.079911 12 C py
352 -3.085492 13 H s 217 -2.690500 8 C s
489 -2.443338 21 H s 103 -2.114088 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280560D-01
MO Center= -4.6D-01, 2.5D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.416989 13 H s 335 -3.340178 12 C py
275 2.992919 10 C s 220 2.893963 8 C pz
479 2.558267 20 H s 307 -2.454941 11 C pz
489 -2.220694 21 H s 449 2.178475 17 H s
469 -2.018123 19 H s 333 -1.911420 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300078D-01
MO Center= 6.1D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.611853 17 H s 133 -5.365042 5 C pz
459 -4.776238 18 H s 131 -4.537310 5 C px
352 -4.271189 13 H s 161 -4.174585 6 C py
335 3.666054 12 C py 219 2.864182 8 C py
132 2.096011 5 C py 104 2.029621 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.379145D-01
MO Center= 2.3D-01, -9.7D-01, -9.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.551660 18 H s 499 3.140044 22 H s
489 -2.735646 21 H s 352 -2.309409 13 H s
161 2.233665 6 C py 335 1.643729 12 C py
278 1.191478 10 C pz 449 -1.098159 17 H s
131 0.986632 5 C px 43 0.849232 2 N s
Vector 66 Occ=0.000000D+00 E= 1.412629D-01
MO Center= -2.9D-01, -8.7D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.862424 18 H s 161 3.064408 6 C py
499 2.292761 22 H s 104 -2.275676 4 C pz
307 -2.048353 11 C pz 489 -1.694182 21 H s
372 -1.588259 14 N s 479 -1.523266 20 H s
275 1.433837 10 C s 219 -1.366715 8 C py
Vector 67 Occ=0.000000D+00 E= 1.475890D-01
MO Center= -7.0D-02, -2.0D+00, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.094739 18 H s 219 4.814900 8 C py
43 -3.974761 2 N s 275 3.572294 10 C s
104 3.187286 4 C pz 217 -3.135525 8 C s
130 3.107251 5 C s 489 3.067485 21 H s
131 -3.006365 5 C px 277 2.964776 10 C py
Vector 68 Occ=0.000000D+00 E= 1.631142D-01
MO Center= 3.3D-01, 9.3D-02, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.635236 2 N s 459 -4.804545 18 H s
102 -4.429086 4 C px 104 -4.222914 4 C pz
161 -3.870810 6 C py 449 3.524270 17 H s
307 -3.450910 11 C pz 489 2.997991 21 H s
499 -2.225711 22 H s 372 -2.141819 14 N s
Vector 69 Occ=0.000000D+00 E= 1.799964D-01
MO Center= -2.6D-01, -1.8D+00, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.782955 18 H s 449 3.488818 17 H s
160 -3.382839 6 C px 131 -3.095843 5 C px
372 -2.410029 14 N s 133 -2.393963 5 C pz
307 -2.376318 11 C pz 103 -1.936931 4 C py
335 1.842541 12 C py 499 1.777460 22 H s
Vector 70 Occ=0.000000D+00 E= 1.809579D-01
MO Center= 5.6D-02, -8.3D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.478211 6 C py 372 -3.868712 14 N s
307 -3.526226 11 C pz 479 3.511672 20 H s
489 -3.296813 21 H s 459 3.083872 18 H s
276 2.644534 10 C px 306 2.105436 11 C py
430 2.061719 16 O s 275 1.931844 10 C s
Vector 71 Occ=0.000000D+00 E= 1.868861D-01
MO Center= -6.3D-02, 1.4D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.019566 11 C pz 372 5.617434 14 N s
217 -4.622933 8 C s 459 -4.337095 18 H s
161 -4.154287 6 C py 103 -3.867174 4 C py
352 3.662558 13 H s 304 -3.247152 11 C s
159 -3.016078 6 C s 219 2.803231 8 C py
Vector 72 Occ=0.000000D+00 E= 1.903241D-01
MO Center= -3.2D-01, -1.2D+00, 7.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.673704 10 C s 161 -5.773965 6 C py
459 -5.214408 18 H s 220 4.933307 8 C pz
219 3.995949 8 C py 278 2.689901 10 C pz
132 2.438738 5 C py 306 -2.398477 11 C py
102 -2.321717 4 C px 130 -2.328324 5 C s
Vector 73 Occ=0.000000D+00 E= 1.979770D-01
MO Center= -7.5D-01, 5.5D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.869727 2 N s 275 -4.913094 10 C s
220 -4.830029 8 C pz 307 4.147210 11 C pz
372 4.087247 14 N s 103 -2.667910 4 C py
72 -2.647189 3 O s 102 -2.645296 4 C px
217 -2.654782 8 C s 159 -2.354501 6 C s
Vector 74 Occ=0.000000D+00 E= 2.004818D-01
MO Center= -9.1D-01, -5.3D-01, -7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.862582 8 C pz 275 7.258319 10 C s
131 3.797638 5 C px 277 3.689505 10 C py
459 -3.676164 18 H s 219 3.373294 8 C py
499 -3.055042 22 H s 162 2.857454 6 C pz
489 2.767332 21 H s 161 -2.462420 6 C py
Vector 75 Occ=0.000000D+00 E= 2.009525D-01
MO Center= -2.7D-01, -2.7D+00, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.099456 10 C s 161 -6.673467 6 C py
43 5.303718 2 N s 459 -5.276806 18 H s
219 5.138687 8 C py 103 -4.026151 4 C py
102 -3.664681 4 C px 489 -3.677009 21 H s
130 3.571763 5 C s 217 -3.550230 8 C s
Vector 76 Occ=0.000000D+00 E= 2.102144D-01
MO Center= -4.9D-01, -1.4D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.828567 6 C pz 217 6.636989 8 C s
131 4.485449 5 C px 459 -4.432964 18 H s
275 -4.103281 10 C s 306 -3.724711 11 C py
159 3.575764 6 C s 336 -2.851126 12 C pz
102 -2.784580 4 C px 489 2.764432 21 H s
Vector 77 Occ=0.000000D+00 E= 2.148899D-01
MO Center= -5.1D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.780117 10 C s 372 -6.570076 14 N s
307 -6.055390 11 C pz 479 -4.864663 20 H s
161 4.622198 6 C py 220 4.405346 8 C pz
401 4.123846 15 O s 132 4.027971 5 C py
217 3.922088 8 C s 101 -3.607303 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196117D-01
MO Center= -3.7D-02, -1.0D-01, -9.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.668428 10 C s 401 -4.445062 15 O s
132 3.539640 5 C py 499 -3.473389 22 H s
334 -3.260896 12 C px 102 2.979755 4 C px
305 2.832114 11 C px 374 2.747099 14 N py
489 -2.741497 21 H s 276 2.590046 10 C px
Vector 79 Occ=0.000000D+00 E= 2.213985D-01
MO Center= -5.6D-01, -4.8D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.713016 14 N s 43 7.032498 2 N s
307 -6.910003 11 C pz 104 -6.676558 4 C pz
219 5.596680 8 C py 160 5.392259 6 C px
220 4.845775 8 C pz 336 3.437899 12 C pz
275 3.328479 10 C s 133 3.307287 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.288463D-01
MO Center= 3.3D-01, -7.1D-01, 7.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.758946 8 C py 275 10.482807 10 C s
217 -9.880565 8 C s 131 -7.921773 5 C px
335 7.760111 12 C py 103 -6.694591 4 C py
162 -6.607367 6 C pz 305 6.388212 11 C px
133 -5.627079 5 C pz 352 -5.570360 13 H s
Vector 81 Occ=0.000000D+00 E= 2.334533D-01
MO Center= 2.0D-01, -7.6D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.248190 10 C s 217 -7.970333 8 C s
132 -7.320449 5 C py 220 -6.634846 8 C pz
104 5.950602 4 C pz 131 -5.977341 5 C px
219 5.703970 8 C py 130 5.248477 5 C s
159 -5.166441 6 C s 305 4.921298 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395565D-01
MO Center= 2.6D-01, 3.9D-01, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.769210 2 N s 220 6.084354 8 C pz
102 -5.782253 4 C px 131 5.559273 5 C px
161 3.779300 6 C py 101 -3.684637 4 C s
335 -3.535212 12 C py 14 -3.507467 1 O s
72 -3.496200 3 O s 104 -3.328473 4 C pz
Vector 83 Occ=0.000000D+00 E= 2.409350D-01
MO Center= -1.3D-02, 4.2D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.916537 12 C py 352 -7.847567 13 H s
43 7.602208 2 N s 218 6.008254 8 C px
161 3.886448 6 C py 305 -3.729425 11 C px
275 -3.336095 10 C s 334 3.295962 12 C px
499 3.306755 22 H s 104 -3.256305 4 C pz
Vector 84 Occ=0.000000D+00 E= 2.442817D-01
MO Center= -1.4D-01, -1.0D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.735277 10 C s 449 6.487703 17 H s
459 -5.806163 18 H s 217 -5.747420 8 C s
161 -4.840136 6 C py 103 -4.501670 4 C py
306 4.262573 11 C py 133 -4.107782 5 C pz
131 -3.943442 5 C px 219 3.888984 8 C py
Vector 85 Occ=0.000000D+00 E= 2.515200D-01
MO Center= -8.2D-01, -7.3D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.228199 6 C pz 160 7.551039 6 C px
130 -6.725005 5 C s 335 -5.656918 12 C py
103 5.258155 4 C py 219 -5.094015 8 C py
430 5.017579 16 O s 217 4.825106 8 C s
131 4.724874 5 C px 218 -4.643516 8 C px
Vector 86 Occ=0.000000D+00 E= 2.527225D-01
MO Center= 1.6D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.835522 5 C pz 449 -9.992630 17 H s
459 8.507688 18 H s 43 6.635589 2 N s
161 6.161716 6 C py 131 6.006537 5 C px
104 -5.880764 4 C pz 275 5.738691 10 C s
220 3.166240 8 C pz 336 2.885576 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.587763D-01
MO Center= 6.7D-02, -3.9D-01, 8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.965794 6 C pz 131 10.216571 5 C px
220 9.605728 8 C pz 217 9.074935 8 C s
130 -6.794131 5 C s 159 6.764517 6 C s
459 -6.295912 18 H s 104 -6.114012 4 C pz
103 6.050758 4 C py 101 -5.994768 4 C s
Vector 88 Occ=0.000000D+00 E= 2.677828D-01
MO Center= -3.7D-01, 8.9D-02, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.604730 5 C px 305 -9.546656 11 C px
102 -7.997444 4 C px 372 -7.012388 14 N s
162 6.163780 6 C pz 132 5.606051 5 C py
334 4.722380 12 C px 218 4.579598 8 C px
217 4.304464 8 C s 101 -3.653978 4 C s
Vector 89 Occ=0.000000D+00 E= 2.683762D-01
MO Center= -3.5D-01, -7.7D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 8.944419 14 N s 160 8.191756 6 C px
162 7.802970 6 C pz 130 -6.411736 5 C s
489 -6.120470 21 H s 430 -6.022773 16 O s
217 5.542060 8 C s 459 5.565670 18 H s
218 -5.409376 8 C px 131 4.694962 5 C px
Vector 90 Occ=0.000000D+00 E= 2.769924D-01
MO Center= -2.1D-01, -4.6D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.458466 6 C pz 336 -7.974486 12 C pz
131 7.201617 5 C px 307 5.817393 11 C pz
217 5.499447 8 C s 132 4.435148 5 C py
352 -3.940163 13 H s 219 -3.908279 8 C py
102 -3.827253 4 C px 133 -3.816347 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.827682D-01
MO Center= 1.7D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.560650 1 O s 104 6.174749 4 C pz
43 -5.505386 2 N s 45 5.181634 2 N py
336 -5.196523 12 C pz 46 -5.046210 2 N pz
132 4.985371 5 C py 334 -4.873087 12 C px
161 -4.713517 6 C py 133 -3.857568 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.859489D-01
MO Center= 4.3D-02, -5.1D-02, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -15.400293 14 N s 220 14.609971 8 C pz
307 -13.138857 11 C pz 132 10.541703 5 C py
131 10.211531 5 C px 217 10.246152 8 C s
162 8.965399 6 C pz 160 7.942444 6 C px
159 7.797496 6 C s 101 -7.082894 4 C s
Vector 93 Occ=0.000000D+00 E= 2.866956D-01
MO Center= 5.9D-02, 1.2D-01, 7.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.116377 8 C s 131 19.792788 5 C px
132 17.817204 5 C py 220 17.331224 8 C pz
104 -17.043169 4 C pz 162 17.008995 6 C pz
160 16.679928 6 C px 130 -15.493950 5 C s
307 -14.310696 11 C pz 101 -14.198256 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911038D-01
MO Center= 4.0D-01, 1.9D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.857181 2 N s 102 -8.552055 4 C px
219 7.960743 8 C py 161 -7.749730 6 C py
306 -6.287340 11 C py 372 6.155948 14 N s
14 -5.377757 1 O s 104 -5.348430 4 C pz
103 -5.144931 4 C py 335 5.044204 12 C py
Vector 95 Occ=0.000000D+00 E= 2.955133D-01
MO Center= -2.4D-01, -4.3D-03, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.764220 11 C pz 103 -11.235728 4 C py
220 -9.212469 8 C pz 161 -9.129536 6 C py
217 -8.522123 8 C s 372 8.493229 14 N s
219 8.298141 8 C py 45 6.687180 2 N py
72 -6.697742 3 O s 104 6.280819 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.023557D-01
MO Center= 3.8D-02, -1.3D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.651321 2 N s 220 -10.391178 8 C pz
372 -8.643998 14 N s 102 -8.534554 4 C px
219 -8.264599 8 C py 306 7.469578 11 C py
275 -7.233858 10 C s 14 -6.925767 1 O s
104 -6.709252 4 C pz 307 -6.441152 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.068821D-01
MO Center= -2.2D-01, -1.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.293843 5 C px 372 12.334862 14 N s
162 11.316030 6 C pz 307 10.605398 11 C pz
219 -9.955134 8 C py 217 8.668180 8 C s
130 -8.316782 5 C s 336 -8.043974 12 C pz
43 7.816511 2 N s 101 -6.882779 4 C s
Vector 98 Occ=0.000000D+00 E= 3.137870D-01
MO Center= 3.7D-01, -4.7D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.621229 8 C py 307 8.220265 11 C pz
372 8.129793 14 N s 161 -6.047727 6 C py
306 -5.673962 11 C py 275 5.388216 10 C s
217 -5.330598 8 C s 159 -4.738838 6 C s
131 -4.624574 5 C px 305 4.373954 11 C px
Vector 99 Occ=0.000000D+00 E= 3.245260D-01
MO Center= 3.7D-01, 1.5D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.469121 2 N s 104 -6.372837 4 C pz
162 5.696511 6 C pz 220 5.093601 8 C pz
372 -4.829260 14 N s 102 -4.467277 4 C px
130 -4.289191 5 C s 97 -3.920176 4 C s
132 3.914612 5 C py 101 -3.630159 4 C s
Vector 100 Occ=0.000000D+00 E= 3.303660D-01
MO Center= -5.7D-01, -6.6D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.845760 10 C s 219 10.685313 8 C py
307 -7.847037 11 C pz 336 7.147641 12 C pz
162 -6.909313 6 C pz 220 6.459254 8 C pz
217 -6.019336 8 C s 160 -5.614510 6 C px
372 -5.601673 14 N s 130 5.308870 5 C s
Vector 101 Occ=0.000000D+00 E= 3.357906D-01
MO Center= 3.3D-01, -4.1D-01, 6.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.644174 8 C s 219 -17.432580 8 C py
43 -14.726820 2 N s 103 14.710683 4 C py
162 12.971608 6 C pz 131 11.799950 5 C px
160 11.742856 6 C px 130 -10.413525 5 C s
372 10.088204 14 N s 161 9.704614 6 C py
Vector 102 Occ=0.000000D+00 E= 3.398429D-01
MO Center= 4.2D-01, 2.8D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.852638 8 C s 104 10.099215 4 C pz
131 -10.033391 5 C px 219 9.634051 8 C py
162 -9.389956 6 C pz 220 -7.506511 8 C pz
130 7.365484 5 C s 132 -6.994313 5 C py
160 -7.005332 6 C px 101 6.898406 4 C s
Vector 103 Occ=0.000000D+00 E= 3.452815D-01
MO Center= -6.1D-01, -6.6D-02, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.390297 14 N s 43 6.473367 2 N s
307 6.019298 11 C pz 401 -5.752235 15 O s
132 -3.896440 5 C py 159 -3.897916 6 C s
304 -3.845834 11 C s 374 3.395595 14 N py
306 -3.346885 11 C py 213 -3.293385 8 C s
Vector 104 Occ=0.000000D+00 E= 3.531640D-01
MO Center= -4.1D-01, -3.1D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.556259 10 C s 307 -7.929353 11 C pz
220 7.880440 8 C pz 104 -7.223301 4 C pz
336 5.822386 12 C pz 43 5.650176 2 N s
133 4.274934 5 C pz 306 4.031133 11 C py
162 -3.536521 6 C pz 305 -3.461939 11 C px
Vector 105 Occ=0.000000D+00 E= 3.624314D-01
MO Center= -2.1D-01, -8.4D-02, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.698710 8 C pz 275 13.108067 10 C s
131 10.398054 5 C px 307 -10.401700 11 C pz
132 9.604638 5 C py 101 -9.392310 4 C s
130 -8.992104 5 C s 160 8.676140 6 C px
162 8.415447 6 C pz 104 -7.384461 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.686361D-01
MO Center= -1.2D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.987450 5 C px 217 10.128453 8 C s
220 8.248074 8 C pz 132 7.335713 5 C py
101 -7.007763 4 C s 162 6.945442 6 C pz
130 -6.453331 5 C s 307 -6.463574 11 C pz
103 6.287404 4 C py 305 -6.019650 11 C px
Vector 107 Occ=0.000000D+00 E= 3.717284D-01
MO Center= -1.8D-01, 9.5D-02, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.137146 14 N s 336 4.913007 12 C pz
307 4.868542 11 C pz 217 -4.483103 8 C s
132 -4.358603 5 C py 46 4.325426 2 N pz
14 -4.184664 1 O s 220 -3.945625 8 C pz
45 -3.922348 2 N py 159 -3.843862 6 C s
Vector 108 Occ=0.000000D+00 E= 3.786252D-01
MO Center= 2.0D-01, 5.9D-02, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.559316 12 C pz 103 -5.490887 4 C py
217 -5.277529 8 C s 334 5.208428 12 C px
131 -5.174287 5 C px 307 -5.161596 11 C pz
374 5.124886 14 N py 219 4.985037 8 C py
101 3.893576 4 C s 133 -3.753672 5 C pz
Vector 109 Occ=0.000000D+00 E= 3.816140D-01
MO Center= 6.1D-01, -2.5D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.920481 5 C px 220 14.288670 8 C pz
217 12.748926 8 C s 162 10.606773 6 C pz
132 10.064951 5 C py 306 -8.904455 11 C py
160 8.519528 6 C px 101 -8.280023 4 C s
133 8.099414 5 C pz 104 -8.022349 4 C pz
Vector 110 Occ=0.000000D+00 E= 3.854783D-01
MO Center= -4.3D-01, -2.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.215298 5 C px 336 -8.637416 12 C pz
130 -8.483249 5 C s 275 -8.517464 10 C s
217 8.373128 8 C s 220 8.382512 8 C pz
162 8.098387 6 C pz 160 7.558365 6 C px
218 -7.478349 8 C px 101 -6.760095 4 C s
Vector 111 Occ=0.000000D+00 E= 3.925438D-01
MO Center= 7.3D-03, -3.8D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.693801 10 C s 217 -8.478884 8 C s
219 7.869493 8 C py 132 -7.556083 5 C py
162 -5.181259 6 C pz 305 5.188684 11 C px
131 -4.923740 5 C px 159 -4.812449 6 C s
130 4.736702 5 C s 220 -4.330375 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.946999D-01
MO Center= 2.1D-01, 1.5D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.136914 5 C s 161 -8.954608 6 C py
220 -8.954168 8 C pz 219 8.891815 8 C py
104 7.854537 4 C pz 101 7.380748 4 C s
162 -6.248393 6 C pz 43 -5.782336 2 N s
307 5.484908 11 C pz 372 -5.381503 14 N s
Vector 113 Occ=0.000000D+00 E= 3.966468D-01
MO Center= 2.8D-01, 3.9D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.919310 10 C s 220 9.222176 8 C pz
219 9.013370 8 C py 335 5.459701 12 C py
307 -4.789324 11 C pz 132 4.743274 5 C py
306 -4.063326 11 C py 305 3.613346 11 C px
104 -3.567396 4 C pz 130 -3.512423 5 C s
Vector 114 Occ=0.000000D+00 E= 4.017249D-01
MO Center= -2.5D-01, -1.9D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.749496 10 C s 220 10.904582 8 C pz
218 -9.146587 8 C px 335 -8.897032 12 C py
130 -8.088840 5 C s 161 -8.045850 6 C py
162 8.015862 6 C pz 334 -7.670778 12 C px
305 7.353080 11 C px 160 7.143288 6 C px
Vector 115 Occ=0.000000D+00 E= 4.158657D-01
MO Center= -7.0D-01, -3.3D-01, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -16.260361 11 C pz 220 15.859725 8 C pz
103 12.295142 4 C py 217 12.168605 8 C s
104 -9.916259 4 C pz 130 -9.925043 5 C s
372 -9.931315 14 N s 162 9.563919 6 C pz
101 -9.067355 4 C s 160 8.804499 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181941D-01
MO Center= 2.2D-01, 6.6D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.631768 12 C py 275 5.509965 10 C s
336 -5.311378 12 C pz 133 -4.893281 5 C pz
104 4.606177 4 C pz 352 -4.279454 13 H s
305 3.894894 11 C px 155 3.599061 6 C s
271 3.373344 10 C s 449 3.388369 17 H s
Vector 117 Occ=0.000000D+00 E= 4.221097D-01
MO Center= -4.1D-01, -4.9D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.390205 6 C py 459 8.237238 18 H s
307 -8.135135 11 C pz 305 6.037916 11 C px
217 -5.926385 8 C s 306 5.263859 11 C py
14 5.156839 1 O s 46 -4.896117 2 N pz
275 4.712649 10 C s 45 4.613008 2 N py
Vector 118 Occ=0.000000D+00 E= 4.237593D-01
MO Center= -6.5D-01, -5.6D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.919083 4 C py 220 7.395035 8 C pz
161 6.786050 6 C py 217 6.012358 8 C s
307 -5.923329 11 C pz 45 -5.493009 2 N py
372 -5.115686 14 N s 131 5.070226 5 C px
335 -5.007078 12 C py 133 4.589280 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336665D-01
MO Center= -2.5D-01, -2.3D-01, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.681686 14 N py 217 6.925711 8 C s
104 -6.589405 4 C pz 133 6.517039 5 C pz
430 6.431270 16 O s 131 6.250395 5 C px
219 -6.052815 8 C py 401 -6.067466 15 O s
306 -5.822398 11 C py 449 -5.004124 17 H s
Vector 120 Occ=0.000000D+00 E= 4.388160D-01
MO Center= 2.2D-01, -3.3D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.181315 5 C py 220 8.593220 8 C pz
217 6.669047 8 C s 162 6.180476 6 C pz
449 5.889579 17 H s 160 5.584179 6 C px
336 -5.232649 12 C pz 102 4.923565 4 C px
161 -4.928639 6 C py 126 -4.829518 5 C s
Vector 121 Occ=0.000000D+00 E= 4.430703D-01
MO Center= -9.7D-02, 4.2D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 7.374264 11 C py 335 -7.030943 12 C py
46 5.672350 2 N pz 372 -5.416904 14 N s
220 -4.618431 8 C pz 373 -4.305300 14 N px
45 -4.247132 2 N py 72 4.260284 3 O s
132 -4.061335 5 C py 160 -3.913976 6 C px
Vector 122 Occ=0.000000D+00 E= 4.444436D-01
MO Center= -2.5D-01, 1.3D-01, -5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.495492 8 C py 162 -9.213520 6 C pz
132 -9.065742 5 C py 131 -8.805205 5 C px
104 7.384866 4 C pz 217 -6.253510 8 C s
335 5.788857 12 C py 130 5.666187 5 C s
220 -5.593201 8 C pz 305 5.481165 11 C px
Vector 123 Occ=0.000000D+00 E= 4.511742D-01
MO Center= 6.5D-02, -3.1D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.084826 4 C pz 220 -8.410482 8 C pz
133 -7.320746 5 C pz 374 6.855544 14 N py
372 -6.668106 14 N s 336 -6.607505 12 C pz
219 6.514068 8 C py 306 -5.256210 11 C py
430 5.274629 16 O s 46 -5.174135 2 N pz
Vector 124 Occ=0.000000D+00 E= 4.526980D-01
MO Center= -1.1D+00, -5.9D-02, -7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.062502 10 C s 218 8.819965 8 C px
160 -6.697647 6 C px 220 -6.529658 8 C pz
375 6.032760 14 N pz 372 -5.241022 14 N s
307 -5.127097 11 C pz 305 -4.873773 11 C px
130 4.808736 5 C s 430 4.781891 16 O s
Vector 125 Occ=0.000000D+00 E= 4.595359D-01
MO Center= -1.6D+00, -6.9D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.061945 8 C pz 307 -10.051756 11 C pz
159 6.705353 6 C s 217 6.599130 8 C s
188 -4.683811 7 O s 248 -4.221234 9 O py
213 4.089046 8 C s 374 -3.922210 14 N py
499 -3.891878 22 H s 275 3.817328 10 C s
Vector 126 Occ=0.000000D+00 E= 4.643009D-01
MO Center= -6.4D-01, 2.6D-02, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.074447 2 N s 162 -7.788528 6 C pz
372 -5.797938 14 N s 14 -5.378575 1 O s
220 5.349701 8 C pz 131 -5.219911 5 C px
307 -5.120950 11 C pz 102 4.643624 4 C px
430 4.269155 16 O s 219 3.817748 8 C py
Vector 127 Occ=0.000000D+00 E= 4.667189D-01
MO Center= 2.5D-01, -1.4D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.278841 8 C s 103 14.508314 4 C py
219 -12.713838 8 C py 131 12.224308 5 C px
220 11.644546 8 C pz 162 9.885466 6 C pz
130 -9.678378 5 C s 159 8.816650 6 C s
101 -8.664600 4 C s 45 -8.245692 2 N py
Vector 128 Occ=0.000000D+00 E= 4.738761D-01
MO Center= -1.1D-01, -4.2D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.167437 2 N s 131 9.922313 5 C px
162 8.503927 6 C pz 336 -7.539121 12 C pz
217 6.809119 8 C s 72 -5.864145 3 O s
219 -5.257043 8 C py 449 -5.197086 17 H s
133 5.111285 5 C pz 102 -4.760966 4 C px
Vector 129 Occ=0.000000D+00 E= 4.780150D-01
MO Center= -2.4D-01, 1.7D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.767894 8 C pz 372 -8.019128 14 N s
131 7.174318 5 C px 43 5.950472 2 N s
217 5.924916 8 C s 375 -5.481753 14 N pz
101 -5.290693 4 C s 401 4.598608 15 O s
103 4.553903 4 C py 130 -4.565721 5 C s
Vector 130 Occ=0.000000D+00 E= 4.803813D-01
MO Center= 2.3D-01, 4.1D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.774199 8 C pz 104 -12.004303 4 C pz
131 11.301472 5 C px 307 -9.755653 11 C pz
217 9.651277 8 C s 132 7.636734 5 C py
130 -7.556424 5 C s 372 7.435164 14 N s
101 -7.368453 4 C s 162 7.219641 6 C pz
Vector 131 Occ=0.000000D+00 E= 4.857067D-01
MO Center= -2.9D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.130417 14 N s 43 8.000665 2 N s
430 -6.261617 16 O s 161 5.643879 6 C py
307 4.814603 11 C pz 220 -4.677198 8 C pz
219 -4.236757 8 C py 335 4.187202 12 C py
459 4.002117 18 H s 14 -3.832735 1 O s
Vector 132 Occ=0.000000D+00 E= 4.933365D-01
MO Center= 9.7D-02, -2.1D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.492599 6 C px 131 14.413232 5 C px
217 13.301368 8 C s 220 11.675189 8 C pz
132 11.585828 5 C py 101 -10.108606 4 C s
133 10.122906 5 C pz 130 -9.352337 5 C s
334 -9.337072 12 C px 162 9.216892 6 C pz
Vector 133 Occ=0.000000D+00 E= 4.990558D-01
MO Center= -7.1D-01, -1.5D-01, -8.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.600102 14 N s 162 -9.651558 6 C pz
217 -9.197184 8 C s 220 -9.208960 8 C pz
218 8.445373 8 C px 188 7.610020 7 O s
132 -7.530302 5 C py 160 -7.551128 6 C px
307 7.344272 11 C pz 401 -6.862434 15 O s
Vector 134 Occ=0.000000D+00 E= 5.043747D-01
MO Center= -4.7D-02, 1.6D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.642307 14 N s 43 12.389409 2 N s
217 -10.502984 8 C s 131 -9.817290 5 C px
160 -9.413288 6 C px 103 -9.345788 4 C py
72 -7.790689 3 O s 130 7.378790 5 C s
132 -7.373833 5 C py 162 -7.156919 6 C pz
center of mass
--------------
x = -0.10946657 y = -0.07510971 z = 0.03592258
moments of inertia (a.u.)
------------------
4233.015980622598 -839.776759770815 -1136.253437520682
-839.776759770815 4203.631374373956 -245.047907083704
-1136.253437520682 -245.047907083704 2942.082182794477
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.086676 7.651215 7.651215 -15.215753
1 0 1 0 -0.969507 8.686062 8.686062 -18.341631
1 0 0 1 -0.620997 -1.610423 -1.610423 2.599848
2 2 0 0 -83.556155 -414.871852 -414.871852 746.187549
2 1 1 0 -8.184875 -223.344214 -223.344214 438.503553
2 1 0 1 -9.391062 -290.218591 -290.218591 571.046120
2 0 2 0 -73.944418 -444.292896 -444.292896 814.641374
2 0 1 1 3.312391 -70.556415 -70.556415 144.425221
2 0 0 2 -90.617501 -755.141458 -755.141458 1419.665415
Line search:
step= 1.00 grad=-1.9D-05 hess= 5.8D-06 energy= -831.899541 mode=downhill
new step= 1.64 predicted energy= -831.899543
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.29006148 0.38528631 3.04756006
2 N 7.0000 1.87725638 0.98631742 2.05323665
3 O 8.0000 2.31506036 2.08773206 1.71289716
4 C 6.0000 0.82369021 0.36423732 1.24412991
5 C 6.0000 0.31617158 -0.85941049 1.64302034
6 C 6.0000 -0.90045292 -1.38109878 0.99079522
7 O 8.0000 -2.16763313 -0.98657294 1.70513939
8 C 6.0000 -0.91358960 -0.97185033 -0.43560066
9 O 8.0000 -1.64078130 -1.76075625 -1.30400475
10 C 6.0000 -0.88248926 -2.75774928 -1.98389877
11 C 6.0000 -0.36800705 0.25375700 -0.79347810
12 C 6.0000 0.44158258 1.01152727 0.06798935
13 H 1.0000 0.79274437 1.98912845 -0.19937615
14 N 7.0000 -0.59495864 0.81672168 -2.12377074
15 O 8.0000 -0.74540616 2.03641280 -2.21403527
16 O 8.0000 -0.61277207 0.06294524 -3.09595653
17 H 1.0000 0.75249275 -1.38151472 2.47791455
18 H 1.0000 -0.97004857 -2.46593156 1.06534425
19 H 1.0000 -2.12345947 -0.02929729 1.80146489
20 H 1.0000 -1.58963109 -3.32858927 -2.58468865
21 H 1.0000 -0.39093824 -3.42813581 -1.27197114
22 H 1.0000 -0.13580104 -2.30118017 -2.63419051
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.0532055714
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.2668892276 -18.4576958979 2.5913869828
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.65355E-07
Largest S eigenvalue : 6.11908E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.65D-07 1.51D-06 2.20D-06 5.63D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 2964.8
Time prior to 1st pass: 2964.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995248367 -1.86D+03 3.85D-05 1.13D-04 2974.6
d= 0,ls=0.0,diis 2 -831.8995430023 -1.82D-05 7.28D-06 3.30D-06 2984.3
d= 0,ls=0.0,diis 3 -831.8995424527 5.50D-07 4.80D-06 9.35D-06 2994.1
Total DFT energy = -831.899542452716
One electron energy = -3196.760853953248
Coulomb energy = 1441.917475969714
Exchange-Corr. energy = -106.109370040616
Nuclear repulsion energy = 1029.053205571434
Numeric. integr. density = 112.000049859480
Total iterative time = 29.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004192D+01
MO Center= 3.2D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565190 5 C s 118 0.452642 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108549D+00
MO Center= -6.3D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389626 14 N s 422 0.269885 16 O s
393 0.265601 15 O s 368 0.164374 14 N s
426 0.158461 16 O s 397 0.152144 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102084D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390553 2 N s 6 0.267855 1 O s
64 0.267301 3 O s 10 0.157320 1 O s
68 0.156190 3 O s 39 0.150456 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397294D-01
MO Center= -1.2D+00, -1.0D+00, -1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.428011 9 O s 242 0.270249 9 O s
393 -0.194926 15 O s 422 0.172220 16 O s
Vector 19 Occ=2.000000D+00 E=-9.310834D-01
MO Center= -8.5D-01, 2.3D-01, -2.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.315362 16 O s 393 0.303024 15 O s
238 0.258309 9 O s 426 -0.226458 16 O s
397 0.213031 15 O s 242 0.170243 9 O s
366 0.160736 14 N py
Vector 20 Occ=2.000000D+00 E=-9.267221D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357276 1 O s 64 -0.357636 3 O s
10 0.264467 1 O s 68 -0.264786 3 O s
37 -0.163668 2 N py
Vector 21 Occ=2.000000D+00 E=-8.703880D-01
MO Center= -1.9D+00, -9.0D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503084 7 O s 184 0.348189 7 O s
176 -0.170752 7 O s 151 0.168148 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489850D-01
MO Center= 1.0D-01, 1.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251816 11 C s 93 0.241065 4 C s
325 0.212437 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938235D-01
MO Center= 3.3D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248934 4 C s 296 -0.242244 11 C s
372 0.156830 14 N s
Vector 24 Occ=2.000000D+00 E=-6.436810D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267757 6 C s 209 0.203884 8 C s
122 0.161693 5 C s
Vector 25 Occ=2.000000D+00 E=-5.999851D-01
MO Center= -4.2D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352395 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759000D-01
MO Center= 8.9D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286660 12 C s 364 -0.221115 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362227D-01
MO Center= 3.9D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212264 5 C s 209 0.206573 8 C s
267 0.198543 10 C s 35 0.194717 2 N s
238 -0.163810 9 O s
Vector 28 Occ=2.000000D+00 E=-5.009473D-01
MO Center= -4.7D-01, -4.1D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249121 6 C s 325 0.171754 12 C s
Vector 29 Occ=2.000000D+00 E=-4.589614D-01
MO Center= 4.7D-02, 4.4D-01, -8.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217774 16 O s 422 0.200871 16 O s
364 -0.195638 14 N s 397 0.169043 15 O s
393 0.160013 15 O s
Vector 30 Occ=2.000000D+00 E=-4.450447D-01
MO Center= 9.3D-01, 7.4D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191781 1 O s 68 0.182145 3 O s
6 0.175295 1 O s 64 0.165754 3 O s
35 -0.162446 2 N s
Vector 31 Occ=2.000000D+00 E=-4.173875D-01
MO Center= -5.5D-01, 3.3D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272553 14 N px 361 0.179440 14 N px
220 0.171638 8 C pz 369 0.172239 14 N px
Vector 32 Occ=2.000000D+00 E=-4.089056D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.230285 2 N px 38 -0.191352 2 N pz
32 0.151153 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041206D-01
MO Center= -4.6D-01, -6.1D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.141947 9 O pz 240 0.136806 9 O py
Vector 34 Occ=2.000000D+00 E=-4.017681D-01
MO Center= -1.2D-02, 9.7D-01, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.213361 15 O s 366 0.195422 14 N py
395 -0.183492 15 O py 426 0.179565 16 O s
393 -0.177483 15 O s 425 -0.156365 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.931033D-01
MO Center= 1.4D+00, 9.5D-01, 1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.226660 1 O s 68 -0.198507 3 O s
6 0.181520 1 O s 9 0.164304 1 O pz
37 0.159600 2 N py 64 -0.158053 3 O s
38 -0.154910 2 N pz 66 -0.154935 3 O py
Vector 36 Occ=2.000000D+00 E=-3.816368D-01
MO Center= 4.0D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.189103 4 C s
Vector 37 Occ=2.000000D+00 E=-3.675516D-01
MO Center= -1.2D+00, -7.8D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212045 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551686D-01
MO Center= -5.4D-01, -1.2D+00, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160589 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494360D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189763 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.190007D-01
MO Center= -3.7D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.146199 10 C py 497 0.134485 22 H s
Vector 41 Occ=2.000000D+00 E=-3.072460D-01
MO Center= -8.6D-01, -1.3D+00, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.181793 6 C py 181 0.160190 7 O px
Vector 42 Occ=2.000000D+00 E=-3.018156D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147644 12 C py 209 0.134032 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628404D-01
MO Center= -6.4D-02, -6.1D-01, 8.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167484 17 H s 125 0.155108 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.443165D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243025 9 O px 243 0.213013 9 O px
235 0.167679 9 O px 268 -0.159605 10 C px
477 0.157956 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354911D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.179738 7 O py 184 -0.175975 7 O s
457 0.153270 18 H s
Vector 46 Occ=2.000000D+00 E=-2.174153D-01
MO Center= -3.6D-01, 6.8D-02, 2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144080 12 C px
Vector 47 Occ=2.000000D+00 E=-2.022596D-01
MO Center= -5.5D-01, 6.7D-01, -2.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.228671 15 O px 398 0.206213 15 O px
423 -0.171687 16 O px 425 0.172350 16 O pz
390 0.157759 15 O px 396 0.157744 15 O pz
427 -0.156672 16 O px 429 0.151859 16 O pz
Vector 48 Occ=2.000000D+00 E=-1.978137D-01
MO Center= -3.5D-01, 7.6D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.242442 16 O px 372 0.235099 14 N s
427 -0.221572 16 O px 394 0.203420 15 O px
307 0.187704 11 C pz 398 0.187049 15 O px
419 -0.166983 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948986D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237706 3 O px 69 0.217268 3 O px
7 -0.203611 1 O px 11 -0.186009 1 O px
9 0.181649 1 O pz 13 0.163752 1 O pz
61 0.163533 3 O px 67 -0.162475 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.922856D-01
MO Center= 1.5D+00, 1.2D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188970 3 O pz 7 0.181964 1 O px
71 0.181141 3 O pz 11 0.164258 1 O px
43 0.164057 2 N s 65 0.160013 3 O px
396 0.153832 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.799729D-01
MO Center= -6.0D-01, 4.5D-01, -1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.245705 15 O pz 424 0.246829 16 O py
400 0.231935 15 O pz 428 0.221596 16 O py
420 0.172885 16 O py 392 0.169841 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.748342D-01
MO Center= -1.2D+00, -8.0D-01, -4.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.193078 8 C py 183 0.187912 7 O pz
162 0.186380 6 C pz 187 0.176529 7 O pz
241 0.161042 9 O pz 181 0.151773 7 O px
240 -0.152303 9 O py 245 0.152374 9 O pz
244 -0.151482 9 O py
Vector 53 Occ=2.000000D+00 E=-1.716861D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261228 1 O py 67 -0.256635 3 O pz
12 0.237097 1 O py 71 -0.235423 3 O pz
4 0.182616 1 O py 131 -0.182383 5 C px
7 0.178177 1 O px 63 -0.178548 3 O pz
11 0.172090 1 O px 65 -0.159914 3 O px
Vector 54 Occ=2.000000D+00 E=-1.442269D-01
MO Center= -1.4D+00, -1.2D+00, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.248815 7 O pz 187 0.243773 7 O pz
241 -0.200478 9 O pz 245 -0.199877 9 O pz
179 0.173384 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.309603D-01
MO Center= -1.2D-01, -4.7D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180150 11 C px
Vector 56 Occ=2.000000D+00 E=-4.947295D-02
MO Center= -2.1D-01, -3.7D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.182597 12 C px 210 0.181253 8 C px
214 0.180684 8 C px 326 -0.177203 12 C px
219 -0.156395 8 C py
Vector 57 Occ=0.000000D+00 E= 3.333811D-02
MO Center= 1.5D+00, 9.0D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.282381 8 C pz 40 -0.252121 2 N px
161 0.231901 6 C py 36 -0.216733 2 N px
42 0.203585 2 N pz 38 0.173670 2 N pz
307 -0.172646 11 C pz 69 0.168569 3 O px
162 0.169322 6 C pz 11 0.164180 1 O px
Vector 58 Occ=0.000000D+00 E= 3.638763D-02
MO Center= -4.7D-01, 5.5D-01, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.367523 14 N px 365 0.313851 14 N px
275 0.287926 10 C s 427 -0.245378 16 O px
398 -0.242393 15 O px 372 -0.230941 14 N s
271 0.227896 10 C s 423 -0.215770 16 O px
394 -0.213528 15 O px 361 0.209267 14 N px
Vector 59 Occ=0.000000D+00 E= 8.278201D-02
MO Center= -6.8D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.283750 10 C s 479 -2.060894 20 H s
220 1.729051 8 C pz 489 -1.680048 21 H s
219 1.315149 8 C py 499 -1.276556 22 H s
161 -1.143421 6 C py 459 -1.106729 18 H s
271 0.908546 10 C s 246 -0.843293 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034645D-01
MO Center= -3.1D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.800679 17 H s 133 -2.742908 5 C pz
479 -2.397858 20 H s 459 2.254494 18 H s
131 -2.140943 5 C px 275 1.961447 10 C s
102 1.792258 4 C px 161 1.789614 6 C py
217 -1.481699 8 C s 43 -1.416155 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103834D-01
MO Center= -1.3D+00, -3.6D-01, 5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.995242 13 H s 161 2.801217 6 C py
459 2.346692 18 H s 335 2.333612 12 C py
479 -2.253083 20 H s 489 2.134425 21 H s
469 -1.822897 19 H s 133 -1.305188 5 C pz
449 1.225213 17 H s 131 -1.074677 5 C px
Vector 62 Occ=0.000000D+00 E= 1.166326D-01
MO Center= -3.6D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.414204 10 C s 459 3.764795 18 H s
479 3.415674 20 H s 499 -3.426535 22 H s
219 3.117102 8 C py 335 3.062121 12 C py
352 -3.070287 13 H s 217 -2.664919 8 C s
489 -2.450563 21 H s 103 -2.095676 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280796D-01
MO Center= -4.5D-01, 2.7D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.452699 13 H s 335 -3.373192 12 C py
275 2.985844 10 C s 220 2.910930 8 C pz
479 2.546160 20 H s 307 -2.458482 11 C pz
489 -2.209482 21 H s 449 2.140516 17 H s
469 -2.020165 19 H s 333 -1.916073 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300306D-01
MO Center= 6.0D-01, -1.6D+00, 1.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.632511 17 H s 133 -5.372511 5 C pz
459 -4.783260 18 H s 131 -4.540236 5 C px
352 -4.246875 13 H s 161 -4.182544 6 C py
335 3.646621 12 C py 219 2.860340 8 C py
132 2.108681 5 C py 104 2.024183 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.379380D-01
MO Center= 2.3D-01, -9.9D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.577943 18 H s 499 3.178503 22 H s
489 -2.743350 21 H s 352 -2.314763 13 H s
161 2.261309 6 C py 335 1.646505 12 C py
278 1.186827 10 C pz 449 -1.099394 17 H s
131 0.981780 5 C px 43 0.857661 2 N s
Vector 66 Occ=0.000000D+00 E= 1.413209D-01
MO Center= -2.9D-01, -8.7D-01, -7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.846712 18 H s 161 3.057356 6 C py
499 2.292644 22 H s 104 -2.270166 4 C pz
307 -2.018756 11 C pz 489 -1.680404 21 H s
372 -1.565377 14 N s 479 -1.537036 20 H s
219 -1.387984 8 C py 275 1.389973 10 C s
Vector 67 Occ=0.000000D+00 E= 1.475369D-01
MO Center= -7.5D-02, -2.0D+00, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.058210 18 H s 219 4.810628 8 C py
43 -3.948022 2 N s 275 3.612353 10 C s
104 3.144478 4 C pz 217 -3.126201 8 C s
130 3.088324 5 C s 489 3.033015 21 H s
131 -2.992916 5 C px 277 2.970308 10 C py
Vector 68 Occ=0.000000D+00 E= 1.631186D-01
MO Center= 3.3D-01, 9.7D-02, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.655250 2 N s 459 -4.787562 18 H s
102 -4.442603 4 C px 104 -4.227024 4 C pz
161 -3.872150 6 C py 449 3.529136 17 H s
307 -3.450018 11 C pz 489 2.978344 21 H s
499 -2.220610 22 H s 372 -2.140542 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800964D-01
MO Center= -2.7D-01, -1.8D+00, 4.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.643612 18 H s 449 3.486199 17 H s
160 -3.420609 6 C px 131 -3.114037 5 C px
372 -2.528058 14 N s 307 -2.482848 11 C pz
133 -2.411563 5 C pz 103 -1.952673 4 C py
335 1.821122 12 C py 499 1.721919 22 H s
Vector 70 Occ=0.000000D+00 E= 1.809847D-01
MO Center= 7.2D-02, -8.3D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.492969 6 C py 372 -3.795085 14 N s
479 3.569707 20 H s 307 -3.472058 11 C pz
489 -3.325399 21 H s 459 3.173609 18 H s
276 2.704570 10 C px 306 2.102301 11 C py
430 2.043679 16 O s 275 1.986669 10 C s
Vector 71 Occ=0.000000D+00 E= 1.869124D-01
MO Center= -6.9D-02, 1.3D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.015502 11 C pz 372 5.633312 14 N s
217 -4.579325 8 C s 459 -4.305831 18 H s
161 -4.116994 6 C py 103 -3.840910 4 C py
352 3.645709 13 H s 304 -3.241597 11 C s
159 -2.995350 6 C s 219 2.760389 8 C py
Vector 72 Occ=0.000000D+00 E= 1.903288D-01
MO Center= -3.3D-01, -1.2D+00, 6.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.710389 10 C s 161 -5.784230 6 C py
459 -5.222334 18 H s 220 4.966051 8 C pz
219 4.024438 8 C py 278 2.714178 10 C pz
132 2.447483 5 C py 306 -2.396455 11 C py
130 -2.346425 5 C s 102 -2.299292 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979854D-01
MO Center= -7.5D-01, 5.5D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.881412 2 N s 220 -4.848022 8 C pz
275 -4.855497 10 C s 307 4.147472 11 C pz
372 4.064427 14 N s 103 -2.698794 4 C py
217 -2.693802 8 C s 102 -2.668271 4 C px
72 -2.644618 3 O s 160 -2.388784 6 C px
Vector 74 Occ=0.000000D+00 E= 2.005275D-01
MO Center= -9.0D-01, -5.2D-01, -7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.860790 8 C pz 275 7.244120 10 C s
131 3.840466 5 C px 277 3.670011 10 C py
459 -3.657035 18 H s 219 3.336089 8 C py
499 -3.046711 22 H s 162 2.892144 6 C pz
489 2.754231 21 H s 161 -2.454284 6 C py
Vector 75 Occ=0.000000D+00 E= 2.009701D-01
MO Center= -2.7D-01, -2.7D+00, 1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.136041 10 C s 161 -6.698293 6 C py
43 5.275679 2 N s 459 -5.300995 18 H s
219 5.121608 8 C py 103 -3.998986 4 C py
102 -3.671136 4 C px 489 -3.676178 21 H s
130 3.541918 5 C s 217 -3.519157 8 C s
Vector 76 Occ=0.000000D+00 E= 2.101812D-01
MO Center= -5.0D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.861542 6 C pz 217 6.676219 8 C s
131 4.510373 5 C px 459 -4.415368 18 H s
275 -4.106912 10 C s 306 -3.740875 11 C py
159 3.586031 6 C s 336 -2.873685 12 C pz
102 -2.765376 4 C px 489 2.762952 21 H s
Vector 77 Occ=0.000000D+00 E= 2.149221D-01
MO Center= -5.1D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.849669 10 C s 372 -6.562975 14 N s
307 -6.088568 11 C pz 479 -4.862176 20 H s
161 4.658286 6 C py 220 4.419944 8 C pz
401 4.099909 15 O s 132 4.038516 5 C py
217 3.889662 8 C s 101 -3.616608 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196303D-01
MO Center= -3.5D-02, -9.0D-02, -9.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.643665 10 C s 401 -4.452748 15 O s
132 3.556786 5 C py 499 -3.460170 22 H s
334 -3.273164 12 C px 102 2.973041 4 C px
305 2.844233 11 C px 374 2.746455 14 N py
489 -2.741622 21 H s 276 2.598107 10 C px
Vector 79 Occ=0.000000D+00 E= 2.213580D-01
MO Center= -5.6D-01, -4.8D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.672929 14 N s 43 7.045561 2 N s
307 -6.862627 11 C pz 104 -6.677859 4 C pz
219 5.585547 8 C py 160 5.393199 6 C px
220 4.833957 8 C pz 336 3.421308 12 C pz
133 3.326295 5 C pz 275 3.299199 10 C s
Vector 80 Occ=0.000000D+00 E= 2.288422D-01
MO Center= 3.3D-01, -7.2D-01, 6.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.750266 8 C py 275 10.489992 10 C s
217 -9.848993 8 C s 131 -7.876379 5 C px
335 7.725228 12 C py 103 -6.673966 4 C py
162 -6.598441 6 C pz 305 6.389234 11 C px
133 -5.570836 5 C pz 352 -5.548141 13 H s
Vector 81 Occ=0.000000D+00 E= 2.335189D-01
MO Center= 2.0D-01, -7.5D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.240859 10 C s 217 -7.994226 8 C s
132 -7.336002 5 C py 220 -6.644914 8 C pz
104 5.988027 4 C pz 131 -6.014135 5 C px
219 5.723069 8 C py 130 5.270100 5 C s
159 -5.180871 6 C s 305 4.968533 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395814D-01
MO Center= 2.5D-01, 3.7D-01, 6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.914299 2 N s 220 6.099951 8 C pz
102 -5.813665 4 C px 131 5.578771 5 C px
161 3.845553 6 C py 101 -3.721229 4 C s
72 -3.560613 3 O s 14 -3.533617 1 O s
104 -3.415888 4 C pz 335 -3.398602 12 C py
Vector 83 Occ=0.000000D+00 E= 2.410347D-01
MO Center= 2.6D-03, 4.5D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.035170 12 C py 352 -7.945566 13 H s
43 7.378897 2 N s 218 5.943519 8 C px
161 3.824726 6 C py 305 -3.614826 11 C px
275 -3.362989 10 C s 499 3.347519 22 H s
334 3.308853 12 C px 104 -3.122081 4 C pz
Vector 84 Occ=0.000000D+00 E= 2.443196D-01
MO Center= -1.3D-01, -1.0D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.733346 10 C s 449 6.498782 17 H s
459 -5.789283 18 H s 217 -5.718625 8 C s
161 -4.835429 6 C py 103 -4.501239 4 C py
306 4.246324 11 C py 133 -4.118328 5 C pz
131 -3.942467 5 C px 219 3.867289 8 C py
Vector 85 Occ=0.000000D+00 E= 2.515933D-01
MO Center= -8.2D-01, -7.4D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.166191 6 C pz 160 7.514609 6 C px
130 -6.665616 5 C s 335 -5.612130 12 C py
103 5.207328 4 C py 430 5.068802 16 O s
219 -5.039911 8 C py 217 4.773850 8 C s
131 4.721718 5 C px 218 -4.623517 8 C px
Vector 86 Occ=0.000000D+00 E= 2.527257D-01
MO Center= 1.6D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.845168 5 C pz 449 -9.994072 17 H s
459 8.561919 18 H s 43 6.654437 2 N s
161 6.222872 6 C py 131 5.990014 5 C px
104 -5.859626 4 C pz 275 5.674084 10 C s
220 3.142778 8 C pz 336 2.862550 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.587532D-01
MO Center= 6.9D-02, -4.0D-01, 8.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.932872 6 C pz 131 10.287436 5 C px
220 9.629485 8 C pz 217 9.052025 8 C s
130 -6.781219 5 C s 159 6.759205 6 C s
459 -6.212204 18 H s 104 -6.151056 4 C pz
101 -6.024963 4 C s 103 6.041882 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678197D-01
MO Center= -3.7D-01, 8.8D-02, 8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.679060 5 C px 305 -9.526444 11 C px
102 -7.944486 4 C px 372 -6.837920 14 N s
162 6.295990 6 C pz 132 5.692318 5 C py
334 4.654686 12 C px 218 4.450169 8 C px
217 4.401209 8 C s 101 -3.756466 4 C s
Vector 89 Occ=0.000000D+00 E= 2.683788D-01
MO Center= -3.6D-01, -7.9D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.014810 14 N s 160 8.227413 6 C px
162 7.842149 6 C pz 130 -6.428565 5 C s
489 -6.062436 21 H s 430 -5.975905 16 O s
217 5.559213 8 C s 218 -5.549039 8 C px
459 5.476417 18 H s 101 -4.654478 4 C s
Vector 90 Occ=0.000000D+00 E= 2.770985D-01
MO Center= -2.1D-01, -4.5D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.561971 6 C pz 336 -7.989768 12 C pz
131 7.367135 5 C px 307 5.657175 11 C pz
217 5.626443 8 C s 132 4.529954 5 C py
219 -4.005847 8 C py 352 -3.948401 13 H s
102 -3.895172 4 C px 133 -3.767343 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.827808D-01
MO Center= 1.9D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.604815 1 O s 104 5.917147 4 C pz
43 -5.317836 2 N s 132 5.314702 5 C py
45 5.285752 2 N py 336 -5.285896 12 C pz
46 -5.096481 2 N pz 334 -4.998906 12 C px
161 -4.650884 6 C py 133 -3.741497 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.859607D-01
MO Center= -6.2D-02, -3.1D-02, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.926443 14 N s 220 -13.033713 8 C pz
307 11.900674 11 C pz 132 -8.750200 5 C py
131 -8.296784 5 C px 217 -8.314817 8 C s
162 -7.280985 6 C pz 159 -6.943816 6 C s
160 -6.337915 6 C px 72 6.000169 3 O s
Vector 93 Occ=0.000000D+00 E= 2.867227D-01
MO Center= 1.4D-01, 9.0D-02, 6.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.943937 8 C s 131 20.670612 5 C px
132 18.623930 5 C py 220 18.674611 8 C pz
162 17.693005 6 C pz 104 -17.566478 4 C pz
160 17.316673 6 C px 130 -15.842733 5 C s
307 -15.574952 11 C pz 101 -14.833251 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911720D-01
MO Center= 4.1D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.878340 2 N s 102 -8.549703 4 C px
219 8.107986 8 C py 161 -7.850289 6 C py
372 6.275148 14 N s 306 -6.218296 11 C py
14 -5.353445 1 O s 103 -5.317524 4 C py
104 -5.198693 4 C pz 335 5.085188 12 C py
Vector 95 Occ=0.000000D+00 E= 2.955451D-01
MO Center= -2.4D-01, 8.3D-03, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.613014 11 C pz 103 -11.174666 4 C py
220 -9.078874 8 C pz 161 -9.005733 6 C py
217 -8.413700 8 C s 372 8.305764 14 N s
219 8.221806 8 C py 45 6.725556 2 N py
72 -6.705858 3 O s 104 6.271896 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.024250D-01
MO Center= 3.3D-02, -1.3D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.612699 2 N s 220 -10.450559 8 C pz
372 -8.711895 14 N s 102 -8.531331 4 C px
219 -8.273106 8 C py 306 7.537836 11 C py
275 -7.279560 10 C s 14 -6.902387 1 O s
104 -6.659431 4 C pz 307 -6.466168 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069616D-01
MO Center= -2.2D-01, -1.1D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.213374 5 C px 372 12.471419 14 N s
162 11.267355 6 C pz 307 10.762118 11 C pz
219 -9.855221 8 C py 217 8.578292 8 C s
130 -8.286911 5 C s 336 -8.065150 12 C pz
43 7.765599 2 N s 101 -6.850086 4 C s
Vector 98 Occ=0.000000D+00 E= 3.138868D-01
MO Center= 3.8D-01, -4.7D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.635807 8 C py 307 8.114073 11 C pz
372 8.011883 14 N s 161 -6.023696 6 C py
306 -5.632024 11 C py 217 -5.384385 8 C s
275 5.333150 10 C s 131 -4.736876 5 C px
159 -4.747441 6 C s 305 4.396804 11 C px
Vector 99 Occ=0.000000D+00 E= 3.245712D-01
MO Center= 3.7D-01, 1.5D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.500212 2 N s 104 -6.382164 4 C pz
162 5.640383 6 C pz 220 5.112198 8 C pz
372 -4.840037 14 N s 102 -4.502663 4 C px
130 -4.249591 5 C s 97 -3.923727 4 C s
132 3.861533 5 C py 101 -3.608948 4 C s
Vector 100 Occ=0.000000D+00 E= 3.304296D-01
MO Center= -5.7D-01, -6.5D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.849473 10 C s 219 10.685897 8 C py
307 -7.686212 11 C pz 336 7.132874 12 C pz
162 -6.919435 6 C pz 220 6.392041 8 C pz
217 -6.029528 8 C s 160 -5.637611 6 C px
372 -5.378996 14 N s 43 -5.331278 2 N s
Vector 101 Occ=0.000000D+00 E= 3.357408D-01
MO Center= 3.2D-01, -4.3D-01, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.773908 8 C s 219 -17.622082 8 C py
103 14.799485 4 C py 43 -14.638420 2 N s
162 13.114794 6 C pz 131 11.941658 5 C px
160 11.849156 6 C px 130 -10.539194 5 C s
372 10.062137 14 N s 161 9.831417 6 C py
Vector 102 Occ=0.000000D+00 E= 3.399498D-01
MO Center= 4.2D-01, 3.0D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.612336 8 C s 104 10.130301 4 C pz
131 -9.934529 5 C px 219 9.355383 8 C py
162 -9.217577 6 C pz 220 -7.512004 8 C pz
130 7.241106 5 C s 372 7.141307 14 N s
132 -6.982532 5 C py 160 -6.911845 6 C px
Vector 103 Occ=0.000000D+00 E= 3.454010D-01
MO Center= -6.0D-01, -6.0D-02, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.310557 14 N s 43 6.575382 2 N s
307 5.884257 11 C pz 401 -5.725682 15 O s
304 -3.837708 11 C s 159 -3.813397 6 C s
132 -3.727881 5 C py 374 3.378684 14 N py
306 -3.340967 11 C py 213 -3.311635 8 C s
Vector 104 Occ=0.000000D+00 E= 3.532984D-01
MO Center= -4.2D-01, -3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.674252 10 C s 307 -7.942030 11 C pz
220 7.891231 8 C pz 104 -7.169214 4 C pz
336 5.795545 12 C pz 43 5.650387 2 N s
133 4.245779 5 C pz 306 4.074360 11 C py
162 -3.551058 6 C pz 305 -3.459252 11 C px
Vector 105 Occ=0.000000D+00 E= 3.625039D-01
MO Center= -2.1D-01, -8.0D-02, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.711270 8 C pz 275 13.086419 10 C s
131 10.466241 5 C px 307 -10.358730 11 C pz
132 9.632419 5 C py 101 -9.420097 4 C s
130 -9.006781 5 C s 160 8.712478 6 C px
162 8.484261 6 C pz 217 7.436811 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687346D-01
MO Center= -1.1D-01, -1.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.949284 5 C px 217 10.087993 8 C s
220 8.214665 8 C pz 132 7.322234 5 C py
101 -6.980704 4 C s 162 6.918484 6 C pz
307 -6.539957 11 C pz 130 -6.370243 5 C s
103 6.274070 4 C py 305 -6.003290 11 C px
Vector 107 Occ=0.000000D+00 E= 3.717852D-01
MO Center= -1.9D-01, 1.1D-01, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.000017 14 N s 336 4.771532 12 C pz
307 4.716308 11 C pz 46 4.289066 2 N pz
217 -4.217208 8 C s 14 -4.175649 1 O s
132 -4.195295 5 C py 45 -3.880941 2 N py
159 -3.691150 6 C s 220 -3.674564 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.786692D-01
MO Center= 1.9D-01, 5.6D-02, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.599702 12 C pz 103 -5.531819 4 C py
217 -5.323698 8 C s 334 5.275413 12 C px
131 -5.219588 5 C px 374 5.122395 14 N py
307 -5.087357 11 C pz 219 4.958717 8 C py
101 3.929419 4 C s 133 -3.714077 5 C pz
Vector 109 Occ=0.000000D+00 E= 3.815954D-01
MO Center= 6.0D-01, -2.6D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.951664 5 C px 220 14.312346 8 C pz
217 12.755410 8 C s 162 10.644462 6 C pz
132 10.093609 5 C py 306 -8.929773 11 C py
160 8.533777 6 C px 101 -8.328170 4 C s
104 -8.094714 4 C pz 130 -8.112067 5 C s
Vector 110 Occ=0.000000D+00 E= 3.855795D-01
MO Center= -4.3D-01, -2.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.288203 5 C px 336 -8.656965 12 C pz
130 -8.551406 5 C s 275 -8.509335 10 C s
217 8.443789 8 C s 220 8.482666 8 C pz
162 8.153199 6 C pz 160 7.624898 6 C px
218 -7.497033 8 C px 101 -6.841088 4 C s
Vector 111 Occ=0.000000D+00 E= 3.926488D-01
MO Center= -1.0D-03, -3.9D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.639324 10 C s 217 -8.402674 8 C s
219 7.924090 8 C py 132 -7.494456 5 C py
305 5.275119 11 C px 162 -5.148851 6 C pz
131 -4.835001 5 C px 159 -4.772749 6 C s
130 4.741684 5 C s 307 4.375993 11 C pz
Vector 112 Occ=0.000000D+00 E= 3.947646D-01
MO Center= 2.1D-01, 1.5D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.996887 5 C s 161 -9.035847 6 C py
220 -8.869172 8 C pz 219 8.649246 8 C py
104 7.738085 4 C pz 101 7.271452 4 C s
162 -6.083294 6 C pz 43 -5.706822 2 N s
307 5.489778 11 C pz 372 -5.327802 14 N s
Vector 113 Occ=0.000000D+00 E= 3.966626D-01
MO Center= 2.8D-01, 4.0D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.745340 10 C s 220 9.167601 8 C pz
219 8.947346 8 C py 335 5.476791 12 C py
307 -4.779163 11 C pz 132 4.746254 5 C py
306 -4.065853 11 C py 104 -3.578420 4 C pz
305 3.554099 11 C px 130 -3.485537 5 C s
Vector 114 Occ=0.000000D+00 E= 4.017712D-01
MO Center= -2.6D-01, -1.8D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.789498 10 C s 220 10.867384 8 C pz
218 -9.176238 8 C px 335 -8.883901 12 C py
130 -8.073493 5 C s 161 -8.090992 6 C py
162 8.004430 6 C pz 334 -7.631484 12 C px
305 7.349593 11 C px 160 7.112305 6 C px
Vector 115 Occ=0.000000D+00 E= 4.159568D-01
MO Center= -6.9D-01, -3.2D-01, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -16.188213 11 C pz 220 15.779145 8 C pz
103 12.317973 4 C py 217 12.106895 8 C s
104 -9.922259 4 C pz 130 -9.922377 5 C s
372 -9.932372 14 N s 162 9.557233 6 C pz
101 -9.063288 4 C s 160 8.748146 6 C px
Vector 116 Occ=0.000000D+00 E= 4.183030D-01
MO Center= 2.1D-01, 5.7D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.778279 10 C s 335 5.554569 12 C py
336 -5.216698 12 C pz 133 -4.877954 5 C pz
104 4.580054 4 C pz 352 -4.255369 13 H s
305 3.977179 11 C px 155 3.515270 6 C s
271 3.472602 10 C s 449 3.353296 17 H s
Vector 117 Occ=0.000000D+00 E= 4.221805D-01
MO Center= -4.3D-01, -5.1D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.655638 6 C py 307 -8.478891 11 C pz
459 8.390816 18 H s 305 5.913136 11 C px
217 -5.636750 8 C s 306 5.241487 11 C py
14 5.025569 1 O s 46 -4.809128 2 N pz
275 4.470710 10 C s 45 4.434224 2 N py
Vector 118 Occ=0.000000D+00 E= 4.238660D-01
MO Center= -6.3D-01, -5.6D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.057168 4 C py 220 7.280753 8 C pz
161 6.393956 6 C py 217 6.305006 8 C s
45 -5.644133 2 N py 307 -5.626915 11 C pz
131 5.255947 5 C px 335 -4.998267 12 C py
372 -4.982147 14 N s 133 4.636074 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337421D-01
MO Center= -2.4D-01, -2.3D-01, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.681616 14 N py 217 6.953130 8 C s
104 -6.603809 4 C pz 133 6.548450 5 C pz
430 6.435468 16 O s 131 6.282168 5 C px
219 -6.057019 8 C py 401 -6.055611 15 O s
306 -5.849059 11 C py 449 -5.039242 17 H s
Vector 120 Occ=0.000000D+00 E= 4.389179D-01
MO Center= 2.3D-01, -3.3D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.172705 5 C py 220 8.509594 8 C pz
217 6.687985 8 C s 162 6.231186 6 C pz
449 5.881695 17 H s 160 5.550119 6 C px
336 -5.173816 12 C pz 161 -5.001690 6 C py
102 4.826822 4 C px 126 -4.824949 5 C s
Vector 121 Occ=0.000000D+00 E= 4.431500D-01
MO Center= -1.3D-01, 4.1D-01, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 7.691673 11 C py 335 -7.516203 12 C py
46 5.797871 2 N pz 372 -5.138646 14 N s
219 -4.647767 8 C py 45 -4.322588 2 N py
72 4.338576 3 O s 220 -4.308818 8 C pz
373 -3.995060 14 N px 14 -3.685256 1 O s
Vector 122 Occ=0.000000D+00 E= 4.445143D-01
MO Center= -2.2D-01, 1.3D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.137527 8 C py 162 -9.480595 6 C pz
132 -9.315531 5 C py 131 -8.916255 5 C px
104 7.176802 4 C pz 217 -6.453848 8 C s
220 -5.903449 8 C pz 130 5.802696 5 C s
305 5.633387 11 C px 307 5.363272 11 C pz
Vector 123 Occ=0.000000D+00 E= 4.512953D-01
MO Center= 5.2D-02, -3.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.087208 4 C pz 220 -8.221855 8 C pz
133 -7.279226 5 C pz 374 6.799583 14 N py
372 -6.702744 14 N s 219 6.630175 8 C py
336 -6.636822 12 C pz 306 -5.333073 11 C py
430 5.233866 16 O s 46 -5.141326 2 N pz
Vector 124 Occ=0.000000D+00 E= 4.527345D-01
MO Center= -1.1D+00, -5.7D-02, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.148873 10 C s 218 8.800010 8 C px
160 -6.709340 6 C px 220 -6.575583 8 C pz
375 6.055099 14 N pz 372 -5.258942 14 N s
307 -5.136578 11 C pz 305 -4.875874 11 C px
130 4.803393 5 C s 430 4.793465 16 O s
Vector 125 Occ=0.000000D+00 E= 4.595284D-01
MO Center= -1.6D+00, -7.1D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.210971 8 C pz 307 -10.018383 11 C pz
159 6.828175 6 C s 217 6.776902 8 C s
188 -4.762759 7 O s 248 -4.180087 9 O py
213 4.114039 8 C s 374 -4.031017 14 N py
499 -3.914489 22 H s 275 3.867093 10 C s
Vector 126 Occ=0.000000D+00 E= 4.643574D-01
MO Center= -6.5D-01, 3.4D-02, 6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.042005 2 N s 162 -7.809271 6 C pz
220 5.733210 8 C pz 372 -5.747580 14 N s
14 -5.417094 1 O s 307 -5.400705 11 C pz
131 -5.228481 5 C px 102 4.673391 4 C px
430 4.204523 16 O s 219 4.009098 8 C py
Vector 127 Occ=0.000000D+00 E= 4.668711D-01
MO Center= 2.6D-01, -1.4D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.191517 8 C s 103 14.488894 4 C py
219 -12.649657 8 C py 131 12.147280 5 C px
220 11.581807 8 C pz 162 9.785452 6 C pz
130 -9.690055 5 C s 159 8.744153 6 C s
101 -8.684302 4 C s 45 -8.257345 2 N py
Vector 128 Occ=0.000000D+00 E= 4.739419D-01
MO Center= -1.0D-01, -4.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.174332 2 N s 131 9.955415 5 C px
162 8.561582 6 C pz 336 -7.428466 12 C pz
217 6.848437 8 C s 72 -5.833635 3 O s
219 -5.337386 8 C py 449 -5.232804 17 H s
133 5.144363 5 C pz 102 -4.737007 4 C px
Vector 129 Occ=0.000000D+00 E= 4.781282D-01
MO Center= -2.3D-01, 1.5D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.843758 8 C pz 372 -7.986531 14 N s
131 7.383510 5 C px 43 6.122969 2 N s
217 6.009223 8 C s 375 -5.531119 14 N pz
101 -5.367730 4 C s 130 -4.601085 5 C s
401 4.608133 15 O s 103 4.544008 4 C py
Vector 130 Occ=0.000000D+00 E= 4.804869D-01
MO Center= 2.1D-01, 4.1D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.616310 8 C pz 104 -11.946271 4 C pz
131 11.194330 5 C px 307 -9.676868 11 C pz
217 9.548402 8 C s 132 7.570499 5 C py
130 -7.531682 5 C s 372 7.566286 14 N s
101 -7.317664 4 C s 162 7.198964 6 C pz
Vector 131 Occ=0.000000D+00 E= 4.858410D-01
MO Center= -2.8D-02, -1.1D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.189621 14 N s 43 8.033098 2 N s
430 -6.303369 16 O s 161 5.613925 6 C py
307 4.877153 11 C pz 220 -4.774660 8 C pz
219 -4.186389 8 C py 335 4.181378 12 C py
459 3.990206 18 H s 14 -3.828559 1 O s
Vector 132 Occ=0.000000D+00 E= 4.934212D-01
MO Center= 9.0D-02, -2.1D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.676504 6 C px 131 14.569438 5 C px
217 13.467369 8 C s 220 11.917401 8 C pz
132 11.733695 5 C py 101 -10.260232 4 C s
133 10.121381 5 C pz 130 -9.501853 5 C s
162 9.367270 6 C pz 334 -9.391080 12 C px
Vector 133 Occ=0.000000D+00 E= 4.991129D-01
MO Center= -7.0D-01, -1.5D-01, -8.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.708420 14 N s 162 -9.581877 6 C pz
217 -9.091167 8 C s 220 -9.105643 8 C pz
218 8.385821 8 C px 188 7.573306 7 O s
160 -7.480330 6 C px 132 -7.436256 5 C py
307 7.276794 11 C pz 401 -6.943449 15 O s
Vector 134 Occ=0.000000D+00 E= 5.044976D-01
MO Center= -4.1D-02, 2.3D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.598560 14 N s 43 12.428074 2 N s
217 -10.275304 8 C s 131 -9.578553 5 C px
103 -9.266743 4 C py 160 -9.201124 6 C px
72 -7.860282 3 O s 130 7.202553 5 C s
132 -7.153577 5 C py 430 -7.113726 16 O s
center of mass
--------------
x = -0.10998428 y = -0.07626971 z = 0.03583925
moments of inertia (a.u.)
------------------
4229.991484555151 -838.953691094681 -1135.981153578341
-838.953691094681 4203.115349668175 -245.108847530964
-1135.981153578341 -245.108847530964 2941.623680599213
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.089292 7.678091 7.678091 -15.266889
1 0 1 0 -0.966865 8.745416 8.745416 -18.457696
1 0 0 1 -0.617771 -1.604579 -1.604579 2.591387
2 2 0 0 -83.574306 -415.132064 -415.132064 746.689821
2 1 1 0 -8.182941 -223.119506 -223.119506 438.056070
2 1 0 1 -9.391573 -290.128498 -290.128498 570.865422
2 0 2 0 -73.940146 -443.895327 -443.895327 813.850508
2 0 1 1 3.312021 -70.571656 -70.571656 144.455333
2 0 0 2 -90.582264 -754.764908 -754.764908 1418.947552
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.327589 0.728086 5.759053 -0.000074 0.000022 -0.000061
2 N 3.547500 1.863870 3.880055 0.000193 0.000216 0.000085
3 O 4.374830 3.945242 3.236906 -0.000161 -0.000338 0.000005
4 C 1.556549 0.688309 2.351065 -0.000233 0.000220 -0.000112
5 C 0.597478 -1.624050 3.104858 0.000061 0.000127 0.000082
6 C -1.701609 -2.609898 1.872331 0.000119 -0.000282 -0.000016
7 O -4.096233 -1.864353 3.222246 -0.000285 -0.000298 -0.000051
8 C -1.726434 -1.836531 -0.823166 0.000089 0.000065 0.000091
9 O -3.100627 -3.327347 -2.464212 -0.000133 0.000209 -0.000104
10 C -1.667663 -5.211390 -3.749025 -0.000158 -0.000110 0.000132
11 C -0.695432 0.479531 -1.499456 0.000129 -0.000324 0.000042
12 C 0.834470 1.911509 0.128481 0.000266 0.000093 -0.000122
13 H 1.498070 3.758908 -0.376766 -0.000154 -0.000086 0.000131
14 N -1.124309 1.543380 -4.013345 -0.000148 -0.000140 -0.000444
15 O -1.408613 3.848262 -4.183920 0.000031 0.000020 0.000091
16 O -1.157971 0.118949 -5.850510 0.000102 0.000080 0.000385
17 H 1.422005 -2.610684 4.682580 0.000130 -0.000061 -0.000129
18 H -1.833126 -4.659935 2.013209 -0.000064 0.000159 -0.000100
19 H -4.012757 -0.055364 3.404275 0.000096 0.000297 0.000090
20 H -3.003967 -6.290122 -4.884353 0.000032 0.000080 0.000041
21 H -0.738766 -6.478237 -2.403677 0.000140 0.000062 -0.000025
22 H -0.256627 -4.348600 -4.977898 0.000023 -0.000010 -0.000012
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.70 |
----------------------------------------
| WALL | 0.01 | 19.37 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -831.89954245 -1.5D-05 0.00036 0.00008 0.00833 0.03079 3148.9
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 1.23301 -0.00009
2 Stretch 2 3 1.23313 -0.00036
3 Stretch 2 4 1.46685 -0.00006
4 Stretch 4 5 1.38347 -0.00001
5 Stretch 4 12 1.39581 -0.00014
6 Stretch 5 6 1.47571 0.00006
7 Stretch 5 17 1.07704 -0.00002
8 Stretch 6 7 1.50721 0.00018
9 Stretch 6 8 1.48400 -0.00012
10 Stretch 6 18 1.08962 -0.00016
11 Stretch 7 19 0.96312 0.00031
12 Stretch 8 9 1.38033 -0.00010
13 Stretch 8 11 1.38847 -0.00021
14 Stretch 9 10 1.42522 -0.00006
15 Stretch 10 20 1.08943 -0.00009
16 Stretch 10 21 1.09448 0.00001
17 Stretch 10 22 1.09036 0.00002
18 Stretch 11 12 1.40420 -0.00001
19 Stretch 11 14 1.46223 -0.00004
20 Stretch 12 13 1.07262 -0.00016
21 Stretch 14 15 1.23225 0.00001
22 Stretch 14 16 1.23030 -0.00035
23 Bend 1 2 3 122.62141 0.00006
24 Bend 1 2 4 118.59130 0.00001
25 Bend 2 4 5 118.65582 -0.00004
26 Bend 2 4 12 117.69349 0.00002
27 Bend 3 2 4 118.78729 -0.00006
28 Bend 4 5 6 119.18828 -0.00005
29 Bend 4 5 17 120.24149 0.00001
30 Bend 4 12 11 115.12029 -0.00005
31 Bend 4 12 13 122.89289 0.00001
32 Bend 5 4 12 123.55155 0.00002
33 Bend 5 6 7 113.02466 0.00003
34 Bend 5 6 8 109.54966 -0.00008
35 Bend 5 6 18 111.98619 0.00008
36 Bend 6 5 17 120.34610 0.00004
37 Bend 6 7 19 105.60539 -0.00004
38 Bend 6 8 9 116.85643 -0.00004
39 Bend 6 8 11 119.18899 0.00009
40 Bend 7 6 8 112.08147 0.00003
41 Bend 7 6 18 100.04859 -0.00002
42 Bend 8 6 18 109.86221 -0.00003
43 Bend 8 9 10 114.81141 -0.00013
44 Bend 8 11 12 123.00875 0.00007
45 Bend 8 11 14 120.88721 -0.00009
46 Bend 9 8 11 123.32228 -0.00005
47 Bend 9 10 20 106.51510 -0.00002
48 Bend 9 10 21 110.92392 0.00004
49 Bend 9 10 22 110.85146 -0.00001
50 Bend 11 12 13 121.84856 0.00005
51 Bend 11 14 15 117.81863 -0.00000
52 Bend 11 14 16 119.02989 -0.00011
53 Bend 12 11 14 116.09481 0.00002
54 Bend 15 14 16 123.14657 0.00012
55 Bend 20 10 21 109.22573 0.00004
56 Bend 20 10 22 109.57348 -0.00000
57 Bend 21 10 22 109.68589 -0.00005
58 Torsion 1 2 4 5 1.26548 -0.00003
59 Torsion 1 2 4 12 -175.24425 0.00000
60 Torsion 2 4 5 6 168.99303 -0.00001
61 Torsion 2 4 5 17 -5.58703 -0.00004
62 Torsion 2 4 12 11 167.96417 -0.00000
63 Torsion 2 4 12 13 -7.82903 -0.00003
64 Torsion 3 2 4 5 -178.75679 -0.00004
65 Torsion 3 2 4 12 4.73349 -0.00000
66 Torsion 4 5 6 7 -91.62676 0.00001
67 Torsion 4 5 6 8 34.13109 0.00000
68 Torsion 4 5 6 18 156.28459 -0.00003
69 Torsion 4 12 11 8 8.85477 0.00005
70 Torsion 4 12 11 14 -170.04786 0.00003
71 Torsion 5 4 12 11 -8.36050 0.00004
72 Torsion 5 4 12 13 175.84630 0.00001
73 Torsion 5 6 7 19 52.58223 -0.00008
74 Torsion 5 6 8 9 155.21439 0.00003
75 Torsion 5 6 8 11 -33.59489 0.00002
76 Torsion 6 5 4 12 -14.71555 -0.00005
77 Torsion 6 8 9 10 -95.05351 0.00000
78 Torsion 6 8 11 12 13.57721 -0.00003
79 Torsion 6 8 11 14 -167.57118 -0.00001
80 Torsion 7 6 5 17 82.94750 0.00003
81 Torsion 7 6 8 9 -78.48915 0.00003
82 Torsion 7 6 8 11 92.70158 0.00002
83 Torsion 8 6 5 17 -151.29464 0.00003
84 Torsion 8 6 7 19 -71.80451 -0.00002
85 Torsion 8 9 10 20 177.04662 -0.00001
86 Torsion 8 9 10 21 58.29112 -0.00008
87 Torsion 8 9 10 22 -63.81928 -0.00003
88 Torsion 8 11 12 13 -175.30361 0.00007
89 Torsion 8 11 14 15 142.86043 0.00000
90 Torsion 8 11 14 16 -37.92015 -0.00005
91 Torsion 9 8 6 18 31.79990 0.00000
92 Torsion 9 8 11 12 -175.83347 -0.00004
93 Torsion 9 8 11 14 3.01815 -0.00002
94 Torsion 10 9 8 11 94.15364 0.00000
95 Torsion 11 8 6 18 -157.00938 -0.00001
96 Torsion 12 4 5 17 170.70438 -0.00008
97 Torsion 12 11 14 15 -38.21189 0.00002
98 Torsion 12 11 14 16 141.00753 -0.00002
99 Torsion 13 12 11 14 5.79376 0.00005
100 Torsion 17 5 6 18 -29.14115 -0.00001
101 Torsion 18 6 7 19 171.81995 0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.65520E-07
Largest S eigenvalue : 6.11652E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.66D-07 1.51D-06 2.20D-06 5.61D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3015.9
Time prior to 1st pass: 3015.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995270477 -1.86D+03 3.59D-05 1.36D-04 3025.7
d= 0,ls=0.0,diis 2 -831.8995455875 -1.85D-05 1.56D-05 1.46D-05 3035.5
d= 0,ls=0.0,diis 3 -831.8995355007 1.01D-05 1.19D-05 1.19D-04 3045.2
d= 0,ls=0.0,diis 4 -831.8995470999 -1.16D-05 1.81D-06 4.77D-07 3055.0
d= 0,ls=0.0,diis 5 -831.8995471013 -1.37D-09 1.18D-06 4.05D-07 3064.8
Total DFT energy = -831.899547101300
One electron energy = -3196.627973899079
Coulomb energy = 1441.852603116448
Exchange-Corr. energy = -106.109365217685
Nuclear repulsion energy = 1028.985188899016
Numeric. integr. density = 112.000049326934
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004199D+01
MO Center= 3.2D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108370D+00
MO Center= -6.4D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389642 14 N s 422 0.269577 16 O s
393 0.265895 15 O s 368 0.164313 14 N s
426 0.158277 16 O s 397 0.152323 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102034D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390562 2 N s 6 0.268162 1 O s
64 0.267011 3 O s 10 0.157517 1 O s
68 0.155987 3 O s 39 0.150460 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396904D-01
MO Center= -1.2D+00, -1.0D+00, -1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.431105 9 O s 242 0.272201 9 O s
393 -0.191181 15 O s 422 0.168555 16 O s
Vector 19 Occ=2.000000D+00 E=-9.309082D-01
MO Center= -8.4D-01, 2.6D-01, -2.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.317600 16 O s 393 0.305171 15 O s
238 0.253142 9 O s 426 -0.227905 16 O s
397 0.214577 15 O s 242 0.167075 9 O s
366 0.161893 14 N py
Vector 20 Occ=2.000000D+00 E=-9.266775D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357047 1 O s 64 -0.357908 3 O s
10 0.264307 1 O s 68 -0.264930 3 O s
37 -0.163753 2 N py
Vector 21 Occ=2.000000D+00 E=-8.705653D-01
MO Center= -1.9D+00, -9.0D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503037 7 O s 184 0.348156 7 O s
176 -0.170743 7 O s 151 0.168173 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489738D-01
MO Center= 1.0D-01, 1.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251728 11 C s 93 0.241117 4 C s
325 0.212408 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938293D-01
MO Center= 3.3D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248897 4 C s 296 -0.242270 11 C s
372 0.156914 14 N s
Vector 24 Occ=2.000000D+00 E=-6.437123D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267708 6 C s 209 0.203830 8 C s
122 0.161758 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000559D-01
MO Center= -4.2D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352392 10 C s
Vector 26 Occ=2.000000D+00 E=-5.758999D-01
MO Center= 9.0D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286771 12 C s 364 -0.221167 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362502D-01
MO Center= 3.9D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212305 5 C s 209 0.206513 8 C s
267 0.198629 10 C s 35 0.194744 2 N s
238 -0.163732 9 O s
Vector 28 Occ=2.000000D+00 E=-5.009168D-01
MO Center= -4.7D-01, -4.1D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249091 6 C s 325 0.171830 12 C s
Vector 29 Occ=2.000000D+00 E=-4.589221D-01
MO Center= 5.2D-02, 4.4D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217249 16 O s 422 0.200417 16 O s
364 -0.195512 14 N s 397 0.168954 15 O s
393 0.159800 15 O s
Vector 30 Occ=2.000000D+00 E=-4.450078D-01
MO Center= 9.2D-01, 7.5D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191286 1 O s 68 0.181720 3 O s
6 0.174783 1 O s 64 0.165368 3 O s
35 -0.161888 2 N s
Vector 31 Occ=2.000000D+00 E=-4.172964D-01
MO Center= -5.5D-01, 3.3D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272338 14 N px 361 0.179292 14 N px
220 0.171754 8 C pz 369 0.172147 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088820D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.230147 2 N px 38 -0.191639 2 N pz
32 0.151059 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041148D-01
MO Center= -4.5D-01, -6.3D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142659 9 O pz 240 0.138034 9 O py
Vector 34 Occ=2.000000D+00 E=-4.017174D-01
MO Center= -1.4D-02, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.214843 15 O s 366 0.196374 14 N py
395 -0.184664 15 O py 426 0.181758 16 O s
393 -0.178602 15 O s 425 -0.157427 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930817D-01
MO Center= 1.4D+00, 9.5D-01, 1.2D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.226143 1 O s 68 -0.197970 3 O s
6 0.181061 1 O s 9 0.163871 1 O pz
37 0.159183 2 N py 64 -0.157598 3 O s
38 -0.154647 2 N pz 66 -0.154570 3 O py
Vector 36 Occ=2.000000D+00 E=-3.816486D-01
MO Center= 3.7D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188819 4 C s
Vector 37 Occ=2.000000D+00 E=-3.676512D-01
MO Center= -1.1D+00, -7.7D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211926 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551960D-01
MO Center= -5.4D-01, -1.2D+00, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160398 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494377D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189720 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.190708D-01
MO Center= -3.7D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.146096 10 C py 497 0.134464 22 H s
Vector 41 Occ=2.000000D+00 E=-3.072790D-01
MO Center= -8.6D-01, -1.3D+00, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182154 6 C py 181 0.160598 7 O px
Vector 42 Occ=2.000000D+00 E=-3.018454D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147711 12 C py 209 0.134029 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628798D-01
MO Center= -6.3D-02, -6.1D-01, 8.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167395 17 H s 125 0.155351 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.442955D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242903 9 O px 243 0.212887 9 O px
235 0.167594 9 O px 268 -0.159616 10 C px
477 0.158064 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354567D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.179717 7 O py 184 -0.175998 7 O s
457 0.153420 18 H s
Vector 46 Occ=2.000000D+00 E=-2.174080D-01
MO Center= -3.6D-01, 6.7D-02, 2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144048 12 C px
Vector 47 Occ=2.000000D+00 E=-2.022228D-01
MO Center= -5.4D-01, 6.6D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.225334 15 O px 398 0.203191 15 O px
425 0.174482 16 O pz 423 -0.167521 16 O px
396 0.159721 15 O pz 390 0.155474 15 O px
429 0.153735 16 O pz 427 -0.152891 16 O px
Vector 48 Occ=2.000000D+00 E=-1.977324D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245137 16 O px 372 0.235038 14 N s
427 -0.223992 16 O px 394 0.207003 15 O px
398 0.190255 15 O px 307 0.187655 11 C pz
419 -0.168827 16 O px
Vector 49 Occ=2.000000D+00 E=-1.949050D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237850 3 O px 69 0.217396 3 O px
7 -0.203387 1 O px 11 -0.185807 1 O px
9 0.181833 1 O pz 13 0.163927 1 O pz
61 0.163636 3 O px 67 -0.162674 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923191D-01
MO Center= 1.4D+00, 1.2D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188743 3 O pz 7 0.181854 1 O px
71 0.180908 3 O pz 11 0.164149 1 O px
43 0.164002 2 N s 65 0.159769 3 O px
396 0.154329 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.797895D-01
MO Center= -6.1D-01, 4.5D-01, -1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.247066 16 O py 396 0.245126 15 O pz
400 0.231381 15 O pz 428 0.221892 16 O py
420 0.173056 16 O py 392 0.169440 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.748629D-01
MO Center= -1.2D+00, -7.9D-01, -4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.193170 8 C py 162 0.187320 6 C pz
183 0.187888 7 O pz 187 0.176523 7 O pz
241 0.160325 9 O pz 181 0.151785 7 O px
240 -0.151667 9 O py 245 0.151701 9 O pz
244 -0.150832 9 O py
Vector 53 Occ=2.000000D+00 E=-1.716925D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.260880 1 O py 67 -0.256576 3 O pz
12 0.236775 1 O py 71 -0.235390 3 O pz
4 0.182372 1 O py 131 -0.181734 5 C px
7 0.177788 1 O px 63 -0.178506 3 O pz
11 0.171741 1 O px 65 -0.160252 3 O px
Vector 54 Occ=2.000000D+00 E=-1.442539D-01
MO Center= -1.4D+00, -1.2D+00, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.248201 7 O pz 187 0.243168 7 O pz
241 -0.200972 9 O pz 245 -0.200275 9 O pz
179 0.172954 7 O pz 244 0.150354 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310108D-01
MO Center= -1.3D-01, -4.7D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180127 11 C px
Vector 56 Occ=2.000000D+00 E=-4.945846D-02
MO Center= -2.1D-01, -3.7D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.182465 12 C px 210 0.181450 8 C px
214 0.180751 8 C px 326 -0.177043 12 C px
219 -0.155923 8 C py
Vector 57 Occ=0.000000D+00 E= 3.328168D-02
MO Center= 1.5D+00, 9.0D-01, 1.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280835 8 C pz 40 -0.252336 2 N px
161 0.232856 6 C py 36 -0.216952 2 N px
42 0.204072 2 N pz 38 0.174100 2 N pz
307 -0.171775 11 C pz 69 0.168697 3 O px
162 0.169228 6 C pz 11 0.164353 1 O px
Vector 58 Occ=0.000000D+00 E= 3.637110D-02
MO Center= -4.7D-01, 5.5D-01, -1.7D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.367755 14 N px 365 0.314111 14 N px
275 0.288897 10 C s 427 -0.245606 16 O px
398 -0.242583 15 O px 372 -0.231590 14 N s
271 0.227599 10 C s 423 -0.216021 16 O px
394 -0.213737 15 O px 361 0.209445 14 N px
Vector 59 Occ=0.000000D+00 E= 8.275351D-02
MO Center= -6.8D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.287285 10 C s 479 -2.056751 20 H s
220 1.728685 8 C pz 489 -1.683101 21 H s
219 1.318985 8 C py 499 -1.278152 22 H s
161 -1.144373 6 C py 459 -1.104177 18 H s
271 0.908631 10 C s 246 -0.842263 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034504D-01
MO Center= -3.1D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.803621 17 H s 133 -2.746788 5 C pz
479 -2.399226 20 H s 459 2.265663 18 H s
131 -2.136341 5 C px 275 1.974136 10 C s
102 1.791438 4 C px 161 1.798850 6 C py
217 -1.480607 8 C s 43 -1.413471 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103715D-01
MO Center= -1.3D+00, -3.5D-01, 5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.989442 13 H s 161 2.806209 6 C py
459 2.348269 18 H s 335 2.324697 12 C py
479 -2.247137 20 H s 489 2.134631 21 H s
469 -1.824839 19 H s 133 -1.291886 5 C pz
449 1.205221 17 H s 131 -1.059645 5 C px
Vector 62 Occ=0.000000D+00 E= 1.166378D-01
MO Center= -3.5D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.411006 10 C s 459 3.753150 18 H s
479 3.417547 20 H s 499 -3.426709 22 H s
219 3.127843 8 C py 335 3.062849 12 C py
352 -3.070759 13 H s 217 -2.670210 8 C s
489 -2.443166 21 H s 103 -2.100313 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280766D-01
MO Center= -4.6D-01, 2.3D-01, 2.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.396468 13 H s 335 -3.322513 12 C py
275 2.983250 10 C s 220 2.896250 8 C pz
479 2.563035 20 H s 307 -2.440617 11 C pz
449 2.225356 17 H s 489 -2.230598 21 H s
469 -2.017957 19 H s 333 -1.903264 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300077D-01
MO Center= 6.1D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.599686 17 H s 133 -5.364322 5 C pz
459 -4.772619 18 H s 131 -4.526241 5 C px
352 -4.306277 13 H s 161 -4.181167 6 C py
335 3.688195 12 C py 219 2.862133 8 C py
132 2.087548 5 C py 104 2.027908 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.379229D-01
MO Center= 2.3D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.615756 18 H s 499 3.179987 22 H s
489 -2.751301 21 H s 352 -2.315678 13 H s
161 2.288979 6 C py 335 1.642172 12 C py
278 1.189777 10 C pz 449 -1.129534 17 H s
131 0.999064 5 C px 104 -0.874228 4 C pz
Vector 66 Occ=0.000000D+00 E= 1.412995D-01
MO Center= -2.9D-01, -8.5D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.820306 18 H s 161 3.039251 6 C py
104 -2.260948 4 C pz 499 2.265766 22 H s
307 -2.016649 11 C pz 489 -1.675310 21 H s
372 -1.568475 14 N s 479 -1.523132 20 H s
275 1.414474 10 C s 219 -1.377263 8 C py
Vector 67 Occ=0.000000D+00 E= 1.475596D-01
MO Center= -7.3D-02, -2.0D+00, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.066397 18 H s 219 4.823318 8 C py
43 -3.966200 2 N s 275 3.605898 10 C s
104 3.167079 4 C pz 217 -3.144786 8 C s
130 3.103964 5 C s 489 3.034215 21 H s
131 -3.015678 5 C px 277 2.966140 10 C py
Vector 68 Occ=0.000000D+00 E= 1.631137D-01
MO Center= 3.3D-01, 9.7D-02, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.643256 2 N s 459 -4.783995 18 H s
102 -4.437913 4 C px 104 -4.221289 4 C pz
161 -3.863821 6 C py 449 3.530351 17 H s
307 -3.456561 11 C pz 489 2.981166 21 H s
499 -2.216700 22 H s 372 -2.152266 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800436D-01
MO Center= -2.6D-01, -1.8D+00, 8.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.803271 18 H s 449 3.476322 17 H s
160 -3.384040 6 C px 131 -3.100234 5 C px
133 -2.376005 5 C pz 372 -2.347559 14 N s
307 -2.312754 11 C pz 103 -1.936167 4 C py
335 1.856052 12 C py 499 1.821050 22 H s
Vector 70 Occ=0.000000D+00 E= 1.809951D-01
MO Center= 4.9D-02, -8.3D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.456663 6 C py 372 -3.898721 14 N s
307 -3.550287 11 C pz 479 3.493007 20 H s
489 -3.251149 21 H s 459 3.005432 18 H s
276 2.627025 10 C px 306 2.104151 11 C py
430 2.059711 16 O s 275 1.902055 10 C s
Vector 71 Occ=0.000000D+00 E= 1.869310D-01
MO Center= -6.8D-02, 1.4D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.012596 11 C pz 372 5.652529 14 N s
217 -4.589183 8 C s 459 -4.388358 18 H s
161 -4.209817 6 C py 103 -3.857492 4 C py
352 3.657614 13 H s 304 -3.255976 11 C s
159 -2.989931 6 C s 219 2.826307 8 C py
Vector 72 Occ=0.000000D+00 E= 1.903043D-01
MO Center= -3.2D-01, -1.2D+00, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.691032 10 C s 161 -5.715271 6 C py
459 -5.132686 18 H s 220 4.954786 8 C pz
219 3.968344 8 C py 278 2.685212 10 C pz
132 2.456686 5 C py 306 -2.376510 11 C py
130 -2.347785 5 C s 102 -2.280826 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979668D-01
MO Center= -7.6D-01, 5.5D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.872772 2 N s 220 -4.877044 8 C pz
275 -4.871166 10 C s 307 4.155350 11 C pz
372 4.066034 14 N s 103 -2.692687 4 C py
217 -2.691219 8 C s 102 -2.664378 4 C px
72 -2.638870 3 O s 159 -2.378640 6 C s
Vector 74 Occ=0.000000D+00 E= 2.005360D-01
MO Center= -9.0D-01, -5.2D-01, -7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.843261 8 C pz 275 7.298812 10 C s
131 3.808568 5 C px 459 -3.706172 18 H s
277 3.671335 10 C py 219 3.374932 8 C py
499 -3.041143 22 H s 162 2.860440 6 C pz
489 2.729657 21 H s 161 -2.501225 6 C py
Vector 75 Occ=0.000000D+00 E= 2.009227D-01
MO Center= -2.8D-01, -2.7D+00, 1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.084191 10 C s 161 -6.693742 6 C py
43 5.260268 2 N s 459 -5.282305 18 H s
219 5.128800 8 C py 103 -4.006437 4 C py
489 -3.696120 21 H s 102 -3.662840 4 C px
130 3.573742 5 C s 217 -3.542084 8 C s
Vector 76 Occ=0.000000D+00 E= 2.101856D-01
MO Center= -5.0D-01, -1.4D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.846144 6 C pz 217 6.645377 8 C s
131 4.485984 5 C px 459 -4.445167 18 H s
275 -4.146492 10 C s 306 -3.735261 11 C py
159 3.575952 6 C s 336 -2.851452 12 C pz
102 -2.766520 4 C px 489 2.762402 21 H s
Vector 77 Occ=0.000000D+00 E= 2.148827D-01
MO Center= -5.1D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.877751 10 C s 372 -6.586831 14 N s
307 -6.101321 11 C pz 479 -4.839845 20 H s
161 4.640597 6 C py 220 4.444582 8 C pz
401 4.112294 15 O s 132 4.040805 5 C py
217 3.895857 8 C s 101 -3.628227 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196240D-01
MO Center= -3.3D-02, -9.2D-02, -9.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.636080 10 C s 401 -4.461538 15 O s
132 3.546364 5 C py 499 -3.463006 22 H s
334 -3.270537 12 C px 102 2.978156 4 C px
305 2.858210 11 C px 374 2.748141 14 N py
489 -2.736602 21 H s 276 2.599109 10 C px
Vector 79 Occ=0.000000D+00 E= 2.213895D-01
MO Center= -5.6D-01, -4.8D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.692431 14 N s 43 7.039542 2 N s
307 -6.882981 11 C pz 104 -6.662238 4 C pz
219 5.599012 8 C py 160 5.380605 6 C px
220 4.823134 8 C pz 336 3.436152 12 C pz
133 3.318320 5 C pz 275 3.320223 10 C s
Vector 80 Occ=0.000000D+00 E= 2.288379D-01
MO Center= 3.3D-01, -7.2D-01, 6.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.777046 8 C py 275 10.485826 10 C s
217 -9.881174 8 C s 131 -7.891918 5 C px
335 7.725726 12 C py 103 -6.678431 4 C py
162 -6.625287 6 C pz 305 6.361863 11 C px
133 -5.590682 5 C pz 352 -5.553827 13 H s
Vector 81 Occ=0.000000D+00 E= 2.334988D-01
MO Center= 2.0D-01, -7.5D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.222974 10 C s 217 -7.979714 8 C s
132 -7.321056 5 C py 220 -6.653568 8 C pz
131 -6.013856 5 C px 104 5.975189 4 C pz
219 5.706904 8 C py 130 5.280772 5 C s
159 -5.169559 6 C s 305 4.943878 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395583D-01
MO Center= 2.5D-01, 3.5D-01, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.016218 2 N s 220 6.083630 8 C pz
102 -5.828925 4 C px 131 5.650865 5 C px
161 3.944160 6 C py 101 -3.756788 4 C s
72 -3.595909 3 O s 14 -3.563727 1 O s
104 -3.453999 4 C pz 335 -3.264804 12 C py
Vector 83 Occ=0.000000D+00 E= 2.409875D-01
MO Center= 4.8D-03, 4.6D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.049532 12 C py 352 -7.966875 13 H s
43 7.199519 2 N s 218 5.881869 8 C px
161 3.784513 6 C py 305 -3.613714 11 C px
275 -3.412836 10 C s 499 3.375018 22 H s
334 3.301401 12 C px 104 -3.105897 4 C pz
Vector 84 Occ=0.000000D+00 E= 2.443162D-01
MO Center= -1.4D-01, -1.0D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.709225 10 C s 449 6.475250 17 H s
459 -5.783048 18 H s 217 -5.715208 8 C s
161 -4.821581 6 C py 103 -4.496268 4 C py
306 4.235284 11 C py 133 -4.098581 5 C pz
131 -3.908277 5 C px 219 3.875629 8 C py
Vector 85 Occ=0.000000D+00 E= 2.515504D-01
MO Center= -8.2D-01, -7.4D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.201683 6 C pz 160 7.484377 6 C px
130 -6.674523 5 C s 335 -5.626348 12 C py
103 5.219621 4 C py 219 -5.017553 8 C py
430 5.027193 16 O s 217 4.767068 8 C s
131 4.624534 5 C px 218 -4.642310 8 C px
Vector 86 Occ=0.000000D+00 E= 2.527017D-01
MO Center= 1.6D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.855986 5 C pz 449 -10.009925 17 H s
459 8.575463 18 H s 43 6.653957 2 N s
161 6.241030 6 C py 131 5.998593 5 C px
104 -5.877501 4 C pz 275 5.721923 10 C s
220 3.175891 8 C pz 336 2.873540 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.587423D-01
MO Center= 7.0D-02, -3.9D-01, 8.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.971630 6 C pz 131 10.301211 5 C px
220 9.639687 8 C pz 217 9.083188 8 C s
130 -6.802108 5 C s 159 6.763745 6 C s
459 -6.215033 18 H s 104 -6.138413 4 C pz
101 -6.054218 4 C s 103 6.050346 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678065D-01
MO Center= -3.6D-01, 9.5D-02, 7.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.846247 5 C px 305 -9.531028 11 C px
102 -7.871623 4 C px 162 6.591296 6 C pz
372 -6.458242 14 N s 132 5.841472 5 C py
217 4.617341 8 C s 334 4.548336 12 C px
218 4.233791 8 C px 101 -3.951354 4 C s
Vector 89 Occ=0.000000D+00 E= 2.683949D-01
MO Center= -3.7D-01, -7.9D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.301615 14 N s 160 8.174189 6 C px
162 7.550877 6 C pz 130 -6.289060 5 C s
430 -6.010943 16 O s 489 -6.027139 21 H s
218 -5.708173 8 C px 459 5.493806 18 H s
217 5.370843 8 C s 307 4.726276 11 C pz
Vector 90 Occ=0.000000D+00 E= 2.771202D-01
MO Center= -2.1D-01, -4.5D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.537445 6 C pz 336 -7.959182 12 C pz
131 7.345207 5 C px 307 5.649668 11 C pz
217 5.593814 8 C s 132 4.475057 5 C py
219 -4.008365 8 C py 352 -3.946311 13 H s
102 -3.919240 4 C px 133 -3.778250 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.827786D-01
MO Center= 1.7D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.532647 1 O s 104 6.052471 4 C pz
43 -5.386194 2 N s 336 -5.222618 12 C pz
45 5.182680 2 N py 132 5.097175 5 C py
46 -5.035119 2 N pz 334 -4.922474 12 C px
161 -4.701944 6 C py 133 -3.829491 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.859015D-01
MO Center= -1.1D-02, -3.8D-02, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -15.121894 14 N s 220 13.944484 8 C pz
307 -12.552546 11 C pz 132 9.727730 5 C py
131 9.300360 5 C px 217 9.341566 8 C s
162 8.176242 6 C pz 159 7.390640 6 C s
160 7.222893 6 C px 101 -6.505381 4 C s
Vector 93 Occ=0.000000D+00 E= 2.867053D-01
MO Center= 9.6D-02, 1.0D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.564621 8 C s 131 20.272930 5 C px
132 18.214532 5 C py 220 17.987398 8 C pz
162 17.417525 6 C pz 104 -17.293403 4 C pz
160 16.995303 6 C px 130 -15.697293 5 C s
307 -14.953579 11 C pz 101 -14.596191 4 C s
Vector 94 Occ=0.000000D+00 E= 2.910820D-01
MO Center= 4.1D-01, 2.0D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.958293 2 N s 102 -8.625301 4 C px
219 7.962530 8 C py 161 -7.795191 6 C py
306 -6.267063 11 C py 372 6.289037 14 N s
14 -5.408560 1 O s 104 -5.370493 4 C pz
103 -5.218280 4 C py 335 5.053689 12 C py
Vector 95 Occ=0.000000D+00 E= 2.955697D-01
MO Center= -2.3D-01, 1.3D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.629718 11 C pz 103 -11.152549 4 C py
220 -9.080290 8 C pz 161 -9.011080 6 C py
217 -8.370546 8 C s 372 8.358996 14 N s
219 8.124174 8 C py 45 6.735244 2 N py
72 -6.738249 3 O s 104 6.190684 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.023948D-01
MO Center= 3.6D-02, -1.3D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.649111 2 N s 220 -10.350857 8 C pz
372 -8.716908 14 N s 102 -8.564795 4 C px
219 -8.351726 8 C py 306 7.531239 11 C py
275 -7.251023 10 C s 14 -6.914633 1 O s
104 -6.737004 4 C pz 307 -6.505843 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069717D-01
MO Center= -2.3D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.247937 5 C px 372 12.499972 14 N s
162 11.321361 6 C pz 307 10.750352 11 C pz
219 -9.810092 8 C py 217 8.640974 8 C s
130 -8.349852 5 C s 336 -8.074992 12 C pz
43 7.629435 2 N s 101 -6.920965 4 C s
Vector 98 Occ=0.000000D+00 E= 3.138194D-01
MO Center= 3.8D-01, -4.7D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.676491 8 C py 307 8.084251 11 C pz
372 7.968973 14 N s 161 -6.059065 6 C py
306 -5.621765 11 C py 217 -5.426541 8 C s
275 5.324867 10 C s 131 -4.776087 5 C px
159 -4.756946 6 C s 305 4.388512 11 C px
Vector 99 Occ=0.000000D+00 E= 3.245888D-01
MO Center= 3.6D-01, 1.4D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.454211 2 N s 104 -6.362402 4 C pz
162 5.613087 6 C pz 220 5.224035 8 C pz
372 -4.912426 14 N s 102 -4.488420 4 C px
130 -4.227862 5 C s 97 -3.905962 4 C s
132 3.836418 5 C py 459 -3.640764 18 H s
Vector 100 Occ=0.000000D+00 E= 3.304271D-01
MO Center= -5.6D-01, -6.4D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.859415 10 C s 219 10.711478 8 C py
307 -7.608646 11 C pz 336 7.147202 12 C pz
162 -6.977469 6 C pz 220 6.349778 8 C pz
217 -6.062889 8 C s 160 -5.657090 6 C px
43 -5.475103 2 N s 130 5.332413 5 C s
Vector 101 Occ=0.000000D+00 E= 3.357298D-01
MO Center= 3.1D-01, -4.4D-01, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.770105 8 C s 219 -17.612453 8 C py
103 14.781830 4 C py 43 -14.596397 2 N s
162 13.122651 6 C pz 131 11.927782 5 C px
160 11.855448 6 C px 130 -10.562484 5 C s
372 10.091401 14 N s 161 9.830266 6 C py
Vector 102 Occ=0.000000D+00 E= 3.399725D-01
MO Center= 4.2D-01, 3.0D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.691764 8 C s 104 10.118985 4 C pz
131 -9.978071 5 C px 219 9.383769 8 C py
162 -9.265456 6 C pz 220 -7.547220 8 C pz
130 7.253161 5 C s 372 7.243012 14 N s
132 -7.039760 5 C py 160 -6.953866 6 C px
Vector 103 Occ=0.000000D+00 E= 3.454045D-01
MO Center= -6.0D-01, -6.1D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.320035 14 N s 43 6.584581 2 N s
307 5.867306 11 C pz 401 -5.715622 15 O s
304 -3.828300 11 C s 159 -3.765629 6 C s
132 -3.639170 5 C py 306 -3.379384 11 C py
374 3.361717 14 N py 213 -3.336218 8 C s
Vector 104 Occ=0.000000D+00 E= 3.532714D-01
MO Center= -4.2D-01, -3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.727022 10 C s 220 7.993644 8 C pz
307 -7.980916 11 C pz 104 -7.214976 4 C pz
336 5.779004 12 C pz 43 5.716983 2 N s
133 4.257833 5 C pz 306 4.026661 11 C py
162 -3.505734 6 C pz 271 3.456312 10 C s
Vector 105 Occ=0.000000D+00 E= 3.624426D-01
MO Center= -2.0D-01, -7.5D-02, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.734295 8 C pz 275 13.092868 10 C s
131 10.527778 5 C px 307 -10.483294 11 C pz
132 9.697845 5 C py 101 -9.464776 4 C s
130 -9.018511 5 C s 160 8.725815 6 C px
162 8.541482 6 C pz 217 7.509166 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687270D-01
MO Center= -1.2D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.906195 5 C px 217 10.098976 8 C s
220 8.054343 8 C pz 132 7.286818 5 C py
101 -6.946852 4 C s 162 6.917126 6 C pz
307 -6.475248 11 C pz 130 -6.326412 5 C s
103 6.262668 4 C py 305 -6.026291 11 C px
Vector 107 Occ=0.000000D+00 E= 3.717988D-01
MO Center= -1.9D-01, 1.0D-01, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.921300 14 N s 307 4.684618 11 C pz
336 4.694519 12 C pz 46 4.263928 2 N pz
132 -4.180001 5 C py 14 -4.158449 1 O s
217 -4.134140 8 C s 45 -3.872459 2 N py
159 -3.642239 6 C s 220 -3.604351 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.787427D-01
MO Center= 1.9D-01, 5.9D-02, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.701123 12 C pz 103 -5.644296 4 C py
131 -5.631958 5 C px 217 -5.647638 8 C s
334 5.377303 12 C px 374 5.103149 14 N py
219 4.964899 8 C py 307 -4.958953 11 C pz
101 4.169682 4 C s 133 -3.882436 5 C pz
Vector 109 Occ=0.000000D+00 E= 3.815183D-01
MO Center= 6.0D-01, -2.5D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.781515 5 C px 220 14.236144 8 C pz
217 12.613054 8 C s 162 10.578842 6 C pz
132 10.103939 5 C py 306 -8.910148 11 C py
160 8.481883 6 C px 101 -8.253744 4 C s
104 -8.136386 4 C pz 161 -8.130658 6 C py
Vector 110 Occ=0.000000D+00 E= 3.855013D-01
MO Center= -4.3D-01, -2.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.341083 5 C px 130 -8.569349 5 C s
336 -8.608506 12 C pz 220 8.515069 8 C pz
217 8.415934 8 C s 275 -8.456638 10 C s
162 8.190513 6 C pz 160 7.644674 6 C px
218 -7.538851 8 C px 101 -6.876550 4 C s
Vector 111 Occ=0.000000D+00 E= 3.926434D-01
MO Center= 8.0D-03, -3.7D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.532918 10 C s 217 -8.342680 8 C s
219 7.738562 8 C py 132 -7.508151 5 C py
305 5.165064 11 C px 162 -5.139021 6 C pz
131 -4.804172 5 C px 159 -4.745182 6 C s
130 4.694131 5 C s 307 4.323068 11 C pz
Vector 112 Occ=0.000000D+00 E= 3.946356D-01
MO Center= 2.0D-01, 1.4D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.075786 5 C s 161 -8.960393 6 C py
220 -8.954079 8 C pz 219 8.745081 8 C py
104 7.771651 4 C pz 101 7.354796 4 C s
162 -6.176994 6 C pz 43 -5.735857 2 N s
307 5.554587 11 C pz 372 -5.330671 14 N s
Vector 113 Occ=0.000000D+00 E= 3.966709D-01
MO Center= 2.8D-01, 3.9D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.953191 10 C s 220 9.152699 8 C pz
219 9.066329 8 C py 335 5.458291 12 C py
307 -4.731100 11 C pz 132 4.703652 5 C py
306 -4.037598 11 C py 305 3.641047 11 C px
104 -3.507513 4 C pz 130 -3.460275 5 C s
Vector 114 Occ=0.000000D+00 E= 4.017683D-01
MO Center= -2.5D-01, -1.9D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.747675 10 C s 220 10.754225 8 C pz
218 -9.168230 8 C px 335 -8.881188 12 C py
161 -8.093634 6 C py 130 -8.002545 5 C s
162 7.956616 6 C pz 334 -7.668221 12 C px
305 7.382208 11 C px 160 7.069152 6 C px
Vector 115 Occ=0.000000D+00 E= 4.159153D-01
MO Center= -7.0D-01, -3.4D-01, 3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -16.159629 11 C pz 220 15.886443 8 C pz
103 12.339487 4 C py 217 12.143433 8 C s
130 -9.964859 5 C s 372 -9.961620 14 N s
104 -9.788141 4 C pz 162 9.578588 6 C pz
101 -9.104077 4 C s 160 8.824387 6 C px
Vector 116 Occ=0.000000D+00 E= 4.182189D-01
MO Center= 2.3D-01, 8.7D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.581754 10 C s 335 5.598499 12 C py
336 -5.344929 12 C pz 133 -4.919897 5 C pz
104 4.802651 4 C pz 352 -4.253456 13 H s
305 4.052204 11 C px 155 3.547371 6 C s
271 3.379790 10 C s 449 3.347285 17 H s
Vector 117 Occ=0.000000D+00 E= 4.221946D-01
MO Center= -4.1D-01, -5.0D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.575084 6 C py 307 -8.348352 11 C pz
459 8.347895 18 H s 305 5.969847 11 C px
217 -5.754227 8 C s 306 5.234382 11 C py
14 5.094975 1 O s 46 -4.846261 2 N pz
45 4.529373 2 N py 275 4.547366 10 C s
Vector 118 Occ=0.000000D+00 E= 4.238313D-01
MO Center= -6.5D-01, -5.7D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.976632 4 C py 220 7.330559 8 C pz
161 6.565252 6 C py 217 6.253880 8 C s
307 -5.717841 11 C pz 45 -5.534218 2 N py
131 5.267096 5 C px 335 -4.989345 12 C py
372 -4.975037 14 N s 133 4.662712 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336731D-01
MO Center= -2.5D-01, -2.2D-01, 8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.702273 14 N py 217 7.044449 8 C s
104 -6.642907 4 C pz 133 6.524027 5 C pz
430 6.429888 16 O s 131 6.299736 5 C px
219 -6.071916 8 C py 401 -6.073970 15 O s
306 -5.901415 11 C py 449 -4.984531 17 H s
Vector 120 Occ=0.000000D+00 E= 4.388852D-01
MO Center= 2.3D-01, -3.3D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.151216 5 C py 220 8.460309 8 C pz
217 6.618151 8 C s 162 6.205814 6 C pz
449 5.904672 17 H s 160 5.524138 6 C px
336 -5.260134 12 C pz 161 -5.003938 6 C py
102 4.864947 4 C px 126 -4.842491 5 C s
Vector 121 Occ=0.000000D+00 E= 4.431267D-01
MO Center= -1.4D-01, 4.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 7.805001 11 C py 335 -7.707533 12 C py
46 5.860684 2 N pz 219 -5.089021 8 C py
372 -4.920390 14 N s 72 4.365799 3 O s
45 -4.305052 2 N py 220 -4.021273 8 C pz
373 -3.838017 14 N px 14 -3.715170 1 O s
Vector 122 Occ=0.000000D+00 E= 4.445777D-01
MO Center= -2.1D-01, 1.3D-01, -7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.951936 8 C py 162 -9.675592 6 C pz
132 -9.513462 5 C py 131 -8.962033 5 C px
104 7.071960 4 C pz 217 -6.630357 8 C s
220 -6.083281 8 C pz 130 5.898105 5 C s
305 5.679184 11 C px 307 5.367421 11 C pz
Vector 123 Occ=0.000000D+00 E= 4.512490D-01
MO Center= 5.4D-02, -3.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.116246 4 C pz 220 -8.432175 8 C pz
133 -7.309821 5 C pz 374 6.857591 14 N py
372 -6.772718 14 N s 219 6.647814 8 C py
336 -6.572786 12 C pz 430 5.320598 16 O s
306 -5.244955 11 C py 46 -5.117744 2 N pz
Vector 124 Occ=0.000000D+00 E= 4.527444D-01
MO Center= -1.1D+00, -7.2D-02, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.134885 10 C s 218 8.858264 8 C px
160 -6.712537 6 C px 220 -6.664003 8 C pz
375 5.988733 14 N pz 372 -5.153246 14 N s
305 -4.967162 11 C px 307 -4.990414 11 C pz
130 4.817825 5 C s 430 4.720881 16 O s
Vector 125 Occ=0.000000D+00 E= 4.594718D-01
MO Center= -1.6D+00, -7.1D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.064734 8 C pz 307 -10.007319 11 C pz
159 6.835353 6 C s 217 6.849017 8 C s
188 -4.726886 7 O s 248 -4.200044 9 O py
213 4.135674 8 C s 374 -3.912237 14 N py
499 -3.907004 22 H s 132 3.857799 5 C py
Vector 126 Occ=0.000000D+00 E= 4.643718D-01
MO Center= -6.3D-01, 3.8D-02, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.129520 2 N s 162 -7.543497 6 C pz
220 6.208037 8 C pz 307 -5.704148 11 C pz
372 -5.720685 14 N s 14 -5.511975 1 O s
131 -4.874962 5 C px 102 4.722416 4 C px
430 4.166395 16 O s 335 3.902770 12 C py
Vector 127 Occ=0.000000D+00 E= 4.668160D-01
MO Center= 2.6D-01, -1.3D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.157725 8 C s 103 14.470988 4 C py
219 -12.756604 8 C py 131 12.210773 5 C px
220 11.318548 8 C pz 162 9.986289 6 C pz
130 -9.622996 5 C s 159 8.698289 6 C s
101 -8.637135 4 C s 45 -8.206014 2 N py
Vector 128 Occ=0.000000D+00 E= 4.739861D-01
MO Center= -1.1D-01, -4.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.135706 2 N s 131 9.967063 5 C px
162 8.536172 6 C pz 336 -7.493360 12 C pz
217 6.842094 8 C s 72 -5.824656 3 O s
219 -5.259156 8 C py 449 -5.229805 17 H s
133 5.144933 5 C pz 102 -4.742012 4 C px
Vector 129 Occ=0.000000D+00 E= 4.780719D-01
MO Center= -2.3D-01, 1.8D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.882029 8 C pz 372 -7.905413 14 N s
131 7.349104 5 C px 43 6.088013 2 N s
217 6.023217 8 C s 375 -5.513496 14 N pz
101 -5.397487 4 C s 130 -4.658078 5 C s
103 4.576184 4 C py 401 4.560758 15 O s
Vector 130 Occ=0.000000D+00 E= 4.804839D-01
MO Center= 2.2D-01, 4.2D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.557465 8 C pz 104 -11.955183 4 C pz
131 11.200741 5 C px 307 -9.661144 11 C pz
217 9.493275 8 C s 372 7.533196 14 N s
130 -7.468324 5 C s 132 7.499490 5 C py
101 -7.310660 4 C s 162 7.181992 6 C pz
Vector 131 Occ=0.000000D+00 E= 4.858371D-01
MO Center= -3.5D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.074050 14 N s 43 8.031401 2 N s
430 -6.232077 16 O s 161 5.636223 6 C py
307 4.826728 11 C pz 220 -4.755148 8 C pz
219 -4.224775 8 C py 335 4.199576 12 C py
459 4.007024 18 H s 14 -3.825840 1 O s
Vector 132 Occ=0.000000D+00 E= 4.933207D-01
MO Center= 9.6D-02, -2.0D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.651108 6 C px 131 14.540853 5 C px
217 13.475160 8 C s 220 11.892248 8 C pz
132 11.727084 5 C py 101 -10.275699 4 C s
133 10.080836 5 C pz 130 -9.485714 5 C s
162 9.402695 6 C pz 334 -9.429117 12 C px
Vector 133 Occ=0.000000D+00 E= 4.991591D-01
MO Center= -7.1D-01, -1.6D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.657828 14 N s 162 -9.466619 6 C pz
220 -9.064570 8 C pz 217 -8.932797 8 C s
218 8.322605 8 C px 188 7.558192 7 O s
132 -7.315045 5 C py 160 -7.313891 6 C px
307 7.320758 11 C pz 401 -6.890209 15 O s
Vector 134 Occ=0.000000D+00 E= 5.044526D-01
MO Center= -3.4D-02, 1.9D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.594961 14 N s 43 12.547956 2 N s
217 -10.344872 8 C s 131 -9.620268 5 C px
103 -9.298695 4 C py 160 -9.250929 6 C px
72 -7.861630 3 O s 130 7.239742 5 C s
132 -7.185646 5 C py 430 -7.077017 16 O s
center of mass
--------------
x = -0.10995484 y = -0.07566221 z = 0.03584004
moments of inertia (a.u.)
------------------
4230.848799743990 -839.065540203014 -1137.160173553671
-839.065540203014 4202.928165101839 -245.182335259792
-1137.160173553671 -245.182335259792 2943.236375609893
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.088370 7.676231 7.676231 -15.264092
1 0 1 0 -0.970909 8.712887 8.712887 -18.396683
1 0 0 1 -0.616313 -1.603802 -1.603802 2.591290
2 2 0 0 -83.566303 -415.199791 -415.199791 746.833279
2 1 1 0 -8.181034 -223.148225 -223.148225 438.115415
2 1 0 1 -9.407389 -290.432852 -290.432852 571.458315
2 0 2 0 -73.956222 -444.254336 -444.254336 814.552450
2 0 1 1 3.318746 -70.595877 -70.595877 144.510500
2 0 0 2 -90.576633 -754.647436 -754.647436 1418.718240
Line search:
step= 1.00 grad=-5.5D-06 hess= 8.1D-07 energy= -831.899547 mode=accept
new step= 1.00 predicted energy= -831.899547
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.29153842 0.38524619 3.04688742
2 N 7.0000 1.87780796 0.98661044 2.05324727
3 O 8.0000 2.31491630 2.08878239 1.71346751
4 C 6.0000 0.82404743 0.36428450 1.24435378
5 C 6.0000 0.31606531 -0.85912205 1.64342116
6 C 6.0000 -0.89991269 -1.38110642 0.99049652
7 O 8.0000 -2.16712992 -0.98656330 1.70421638
8 C 6.0000 -0.91302767 -0.97229679 -0.43606157
9 O 8.0000 -1.63968321 -1.76122554 -1.30479862
10 C 6.0000 -0.88225434 -2.75907990 -1.98408393
11 C 6.0000 -0.36842164 0.25421517 -0.79327723
12 C 6.0000 0.44122737 1.01173047 0.06845069
13 H 1.0000 0.79357616 1.98892614 -0.19936589
14 N 7.0000 -0.59587702 0.81794950 -2.12309996
15 O 8.0000 -0.74359594 2.03799294 -2.21309150
16 O 8.0000 -0.61757503 0.06468602 -3.09591688
17 H 1.0000 0.75115059 -1.38056699 2.47934083
18 H 1.0000 -0.96881395 -2.46602043 1.06664845
19 H 1.0000 -2.12415370 -0.02941630 1.79900306
20 H 1.0000 -1.58950205 -3.32780221 -2.58688135
21 H 1.0000 -0.39401137 -3.43155360 -1.27183626
22 H 1.0000 -0.13327985 -2.30369157 -2.63259934
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.9851888990
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.2640915324 -18.3966827875 2.5912899327
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.65520E-07
Largest S eigenvalue : 6.11652E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.66D-07 1.51D-06 2.20D-06 5.61D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3065.3
Time prior to 1st pass: 3065.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995471510 -1.86D+03 8.73D-07 3.26D-08 3075.1
d= 0,ls=0.0,diis 2 -831.8995471351 1.59D-08 2.26D-06 1.63D-07 3084.8
Total DFT energy = -831.899547135100
One electron energy = -3196.628259331224
Coulomb energy = 1441.852959266863
Exchange-Corr. energy = -106.109435969755
Nuclear repulsion energy = 1028.985188899016
Numeric. integr. density = 112.000049328715
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004190D+01
MO Center= 3.2D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565190 5 C s 118 0.452642 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108390D+00
MO Center= -6.4D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389654 14 N s 422 0.269554 16 O s
393 0.265903 15 O s 368 0.164319 14 N s
426 0.158261 16 O s 397 0.152327 15 O s
Vector 17 Occ=2.000000D+00 E=-1.102016D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390558 2 N s 6 0.268104 1 O s
64 0.267073 3 O s 10 0.157476 1 O s
68 0.156032 3 O s 39 0.150458 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397162D-01
MO Center= -1.2D+00, -1.0D+00, -1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.431297 9 O s 242 0.272326 9 O s
393 -0.190948 15 O s 422 0.168315 16 O s
Vector 19 Occ=2.000000D+00 E=-9.309254D-01
MO Center= -8.4D-01, 2.6D-01, -2.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.317727 16 O s 393 0.305305 15 O s
238 0.252820 9 O s 426 -0.227983 16 O s
397 0.214669 15 O s 242 0.166872 9 O s
366 0.161972 14 N py
Vector 20 Occ=2.000000D+00 E=-9.266610D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357070 1 O s 64 -0.357888 3 O s
10 0.264319 1 O s 68 -0.264923 3 O s
37 -0.163748 2 N py
Vector 21 Occ=2.000000D+00 E=-8.705631D-01
MO Center= -1.9D+00, -9.0D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503039 7 O s 184 0.348157 7 O s
176 -0.170744 7 O s 151 0.168174 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489856D-01
MO Center= 1.0D-01, 1.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251857 11 C s 93 0.240995 4 C s
325 0.212433 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938346D-01
MO Center= 3.3D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249008 4 C s 296 -0.242162 11 C s
372 0.156892 14 N s
Vector 24 Occ=2.000000D+00 E=-6.437187D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267673 6 C s 209 0.203931 8 C s
122 0.161659 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000631D-01
MO Center= -4.2D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352360 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759104D-01
MO Center= 9.0D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286769 12 C s 364 -0.221148 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362514D-01
MO Center= 3.9D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212290 5 C s 209 0.206564 8 C s
267 0.198624 10 C s 35 0.194736 2 N s
238 -0.163739 9 O s
Vector 28 Occ=2.000000D+00 E=-5.009271D-01
MO Center= -4.7D-01, -4.1D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249119 6 C s 325 0.171810 12 C s
Vector 29 Occ=2.000000D+00 E=-4.589246D-01
MO Center= 5.1D-02, 4.4D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217301 16 O s 422 0.200466 16 O s
364 -0.195575 14 N s 397 0.169053 15 O s
393 0.159889 15 O s
Vector 30 Occ=2.000000D+00 E=-4.450048D-01
MO Center= 9.2D-01, 7.5D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191263 1 O s 68 0.181834 3 O s
6 0.174777 1 O s 64 0.165463 3 O s
35 -0.161962 2 N s
Vector 31 Occ=2.000000D+00 E=-4.173140D-01
MO Center= -5.5D-01, 3.3D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272389 14 N px 361 0.179325 14 N px
220 0.171773 8 C pz 369 0.172179 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088655D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.230118 2 N px 38 -0.191643 2 N pz
32 0.151041 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041305D-01
MO Center= -4.5D-01, -6.3D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142686 9 O pz 240 0.138092 9 O py
Vector 34 Occ=2.000000D+00 E=-4.017273D-01
MO Center= -1.5D-02, 1.0D+00, -1.2D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215006 15 O s 366 0.196517 14 N py
395 -0.184790 15 O py 426 0.181976 16 O s
393 -0.178727 15 O s 425 -0.157564 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930725D-01
MO Center= 1.4D+00, 9.5D-01, 1.2D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.226302 1 O s 68 -0.197933 3 O s
6 0.181201 1 O s 9 0.163942 1 O pz
37 0.159223 2 N py 64 -0.157566 3 O s
38 -0.154689 2 N pz 66 -0.154576 3 O py
Vector 36 Occ=2.000000D+00 E=-3.816434D-01
MO Center= 3.6D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188788 4 C s
Vector 37 Occ=2.000000D+00 E=-3.676597D-01
MO Center= -1.1D+00, -7.7D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211878 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552032D-01
MO Center= -5.4D-01, -1.2D+00, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160462 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494518D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189714 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.190807D-01
MO Center= -3.7D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.146090 10 C py 497 0.134487 22 H s
Vector 41 Occ=2.000000D+00 E=-3.072819D-01
MO Center= -8.6D-01, -1.3D+00, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182129 6 C py 181 0.160479 7 O px
Vector 42 Occ=2.000000D+00 E=-3.018521D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147534 12 C py 209 0.134014 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628684D-01
MO Center= -6.3D-02, -6.1D-01, 8.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167440 17 H s 125 0.155371 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.443127D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242873 9 O px 243 0.212860 9 O px
235 0.167573 9 O px 268 -0.159611 10 C px
477 0.158052 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354546D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.179691 7 O py 184 -0.175967 7 O s
457 0.153417 18 H s
Vector 46 Occ=2.000000D+00 E=-2.174167D-01
MO Center= -3.6D-01, 6.7D-02, 2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144053 12 C px
Vector 47 Occ=2.000000D+00 E=-2.022303D-01
MO Center= -5.5D-01, 6.6D-01, -2.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.225409 15 O px 398 0.203261 15 O px
425 0.174472 16 O pz 423 -0.167611 16 O px
396 0.159818 15 O pz 390 0.155526 15 O px
427 -0.152975 16 O px 429 0.153719 16 O pz
Vector 48 Occ=2.000000D+00 E=-1.977354D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245114 16 O px 372 0.235211 14 N s
427 -0.223974 16 O px 394 0.206941 15 O px
398 0.190202 15 O px 307 0.187790 11 C pz
419 -0.168812 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948932D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237884 3 O px 69 0.217428 3 O px
7 -0.203379 1 O px 11 -0.185799 1 O px
9 0.181842 1 O pz 13 0.163932 1 O pz
61 0.163660 3 O px 67 -0.162644 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923135D-01
MO Center= 1.5D+00, 1.2D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189116 3 O pz 7 0.181853 1 O px
71 0.181254 3 O pz 11 0.164139 1 O px
43 0.164123 2 N s 65 0.160016 3 O px
396 0.154024 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.797933D-01
MO Center= -6.1D-01, 4.5D-01, -1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.247084 16 O py 396 0.245009 15 O pz
400 0.231273 15 O pz 428 0.221916 16 O py
420 0.173069 16 O py 392 0.169358 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.748728D-01
MO Center= -1.2D+00, -7.9D-01, -4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.192926 8 C py 162 0.186990 6 C pz
183 0.187713 7 O pz 187 0.176358 7 O pz
241 0.160451 9 O pz 181 0.151766 7 O px
240 -0.151752 9 O py 245 0.151830 9 O pz
244 -0.150914 9 O py
Vector 53 Occ=2.000000D+00 E=-1.716804D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261118 1 O py 67 -0.256337 3 O pz
12 0.237012 1 O py 71 -0.235155 3 O pz
4 0.182538 1 O py 131 -0.181981 5 C px
7 0.178089 1 O px 63 -0.178339 3 O pz
11 0.172020 1 O px 65 -0.159955 3 O px
Vector 54 Occ=2.000000D+00 E=-1.442623D-01
MO Center= -1.4D+00, -1.2D+00, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.248267 7 O pz 187 0.243230 7 O pz
241 -0.200903 9 O pz 245 -0.200207 9 O pz
179 0.173000 7 O pz 244 0.150288 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310152D-01
MO Center= -1.3D-01, -4.7D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180100 11 C px
Vector 56 Occ=2.000000D+00 E=-4.946358D-02
MO Center= -2.1D-01, -3.7D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -0.182471 12 C px 210 0.181467 8 C px
214 0.180775 8 C px 326 -0.177052 12 C px
219 -0.155897 8 C py
Vector 57 Occ=0.000000D+00 E= 3.329117D-02
MO Center= 1.5D+00, 9.0D-01, 1.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.281336 8 C pz 40 -0.252178 2 N px
161 0.232802 6 C py 36 -0.216807 2 N px
42 0.203930 2 N pz 38 0.173978 2 N pz
307 -0.171408 11 C pz 69 0.168561 3 O px
162 0.169396 6 C pz 11 0.164285 1 O px
Vector 58 Occ=0.000000D+00 E= 3.635730D-02
MO Center= -4.7D-01, 5.5D-01, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.367385 14 N px 365 0.313808 14 N px
275 0.288965 10 C s 427 -0.245379 16 O px
398 -0.242361 15 O px 372 -0.231772 14 N s
271 0.227536 10 C s 423 -0.215825 16 O px
394 -0.213540 15 O px 361 0.209241 14 N px
Vector 59 Occ=0.000000D+00 E= 8.275226D-02
MO Center= -6.8D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.287361 10 C s 479 -2.057019 20 H s
220 1.728508 8 C pz 489 -1.682952 21 H s
219 1.319011 8 C py 499 -1.278212 22 H s
161 -1.144100 6 C py 459 -1.103864 18 H s
271 0.908662 10 C s 246 -0.842255 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034543D-01
MO Center= -3.1D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.802249 17 H s 133 -2.745827 5 C pz
479 -2.399270 20 H s 459 2.265700 18 H s
131 -2.135466 5 C px 275 1.972665 10 C s
102 1.791382 4 C px 161 1.798945 6 C py
217 -1.480031 8 C s 43 -1.413552 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103698D-01
MO Center= -1.3D+00, -3.5D-01, 5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.989870 13 H s 161 2.806223 6 C py
459 2.348359 18 H s 335 2.325132 12 C py
479 -2.247736 20 H s 489 2.134980 21 H s
469 -1.824492 19 H s 133 -1.292668 5 C pz
449 1.206174 17 H s 131 -1.060258 5 C px
Vector 62 Occ=0.000000D+00 E= 1.166353D-01
MO Center= -3.5D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.410981 10 C s 459 3.752929 18 H s
479 3.417080 20 H s 499 -3.426710 22 H s
219 3.128052 8 C py 335 3.063049 12 C py
352 -3.071045 13 H s 217 -2.670516 8 C s
489 -2.442616 21 H s 103 -2.100386 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280753D-01
MO Center= -4.6D-01, 2.4D-01, 2.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.402614 13 H s 335 -3.327664 12 C py
275 2.983323 10 C s 220 2.897483 8 C pz
479 2.560824 20 H s 307 -2.442860 11 C pz
489 -2.227863 21 H s 449 2.214157 17 H s
469 -2.018457 19 H s 333 -1.904504 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300105D-01
MO Center= 6.1D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.603540 17 H s 133 -5.366614 5 C pz
459 -4.769176 18 H s 131 -4.527215 5 C px
352 -4.299450 13 H s 161 -4.177928 6 C py
335 3.682942 12 C py 219 2.861104 8 C py
132 2.088725 5 C py 104 2.028348 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.379168D-01
MO Center= 2.3D-01, -9.9D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.610747 18 H s 499 3.176565 22 H s
489 -2.748476 21 H s 352 -2.314083 13 H s
161 2.285348 6 C py 335 1.641580 12 C py
278 1.189427 10 C pz 449 -1.128662 17 H s
131 0.998079 5 C px 104 -0.871459 4 C pz
Vector 66 Occ=0.000000D+00 E= 1.412922D-01
MO Center= -2.9D-01, -8.6D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.823228 18 H s 161 3.041356 6 C py
104 -2.260676 4 C pz 499 2.268685 22 H s
307 -2.017709 11 C pz 489 -1.676994 21 H s
372 -1.569460 14 N s 479 -1.522921 20 H s
275 1.415717 10 C s 219 -1.375298 8 C py
Vector 67 Occ=0.000000D+00 E= 1.475577D-01
MO Center= -7.3D-02, -2.0D+00, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.069459 18 H s 219 4.823322 8 C py
43 -3.966222 2 N s 275 3.604462 10 C s
104 3.167697 4 C pz 217 -3.144289 8 C s
130 3.103693 5 C s 489 3.035828 21 H s
131 -3.015799 5 C px 277 2.965956 10 C py
Vector 68 Occ=0.000000D+00 E= 1.631132D-01
MO Center= 3.3D-01, 9.7D-02, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.643341 2 N s 459 -4.783200 18 H s
102 -4.437516 4 C px 104 -4.221274 4 C pz
161 -3.863276 6 C py 449 3.530547 17 H s
307 -3.456807 11 C pz 489 2.981184 21 H s
499 -2.216570 22 H s 372 -2.152336 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800428D-01
MO Center= -2.6D-01, -1.8D+00, 8.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.800148 18 H s 449 3.476867 17 H s
160 -3.384863 6 C px 131 -3.100859 5 C px
133 -2.377139 5 C pz 372 -2.351686 14 N s
307 -2.315803 11 C pz 103 -1.936031 4 C py
335 1.854918 12 C py 499 1.819211 22 H s
Vector 70 Occ=0.000000D+00 E= 1.809948D-01
MO Center= 5.0D-02, -8.3D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.457271 6 C py 372 -3.898278 14 N s
307 -3.549905 11 C pz 479 3.494628 20 H s
489 -3.253295 21 H s 459 3.009196 18 H s
276 2.628599 10 C px 306 2.103915 11 C py
430 2.059931 16 O s 275 1.904212 10 C s
Vector 71 Occ=0.000000D+00 E= 1.869282D-01
MO Center= -6.8D-02, 1.4D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.011672 11 C pz 372 5.651230 14 N s
217 -4.588908 8 C s 459 -4.387981 18 H s
161 -4.209063 6 C py 103 -3.857792 4 C py
352 3.658754 13 H s 304 -3.256446 11 C s
159 -2.990065 6 C s 219 2.825299 8 C py
Vector 72 Occ=0.000000D+00 E= 1.903034D-01
MO Center= -3.2D-01, -1.2D+00, 7.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.690207 10 C s 161 -5.715373 6 C py
459 -5.132698 18 H s 220 4.955173 8 C pz
219 3.968050 8 C py 278 2.684354 10 C pz
132 2.457119 5 C py 306 -2.376650 11 C py
130 -2.348412 5 C s 102 -2.281273 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979641D-01
MO Center= -7.6D-01, 5.5D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.872010 2 N s 220 -4.873958 8 C pz
275 -4.871362 10 C s 307 4.154920 11 C pz
372 4.067682 14 N s 103 -2.691574 4 C py
217 -2.689510 8 C s 102 -2.664739 4 C px
72 -2.638801 3 O s 159 -2.377044 6 C s
Vector 74 Occ=0.000000D+00 E= 2.005290D-01
MO Center= -9.0D-01, -5.1D-01, -7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.842902 8 C pz 275 7.259667 10 C s
131 3.808179 5 C px 277 3.670937 10 C py
459 -3.687543 18 H s 219 3.359450 8 C py
499 -3.033734 22 H s 162 2.869695 6 C pz
489 2.742008 21 H s 161 -2.478173 6 C py
Vector 75 Occ=0.000000D+00 E= 2.009236D-01
MO Center= -2.8D-01, -2.7D+00, 1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.112659 10 C s 161 -6.702702 6 C py
459 -5.295462 18 H s 43 5.264232 2 N s
219 5.141891 8 C py 103 -4.005174 4 C py
489 -3.686593 21 H s 102 -3.665757 4 C px
130 3.566728 5 C s 217 -3.540347 8 C s
Vector 76 Occ=0.000000D+00 E= 2.101903D-01
MO Center= -5.0D-01, -1.4D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.848148 6 C pz 217 6.647984 8 C s
131 4.487991 5 C px 459 -4.445120 18 H s
275 -4.144132 10 C s 306 -3.736753 11 C py
159 3.577280 6 C s 336 -2.853117 12 C pz
102 -2.766946 4 C px 489 2.762012 21 H s
Vector 77 Occ=0.000000D+00 E= 2.148802D-01
MO Center= -5.1D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.871801 10 C s 372 -6.588371 14 N s
307 -6.101910 11 C pz 479 -4.841110 20 H s
161 4.643144 6 C py 220 4.444964 8 C pz
401 4.114112 15 O s 132 4.039568 5 C py
217 3.897906 8 C s 101 -3.629821 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196218D-01
MO Center= -3.3D-02, -9.2D-02, -9.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.633921 10 C s 401 -4.461024 15 O s
132 3.545838 5 C py 499 -3.463033 22 H s
334 -3.271353 12 C px 102 2.978681 4 C px
305 2.855508 11 C px 374 2.747722 14 N py
489 -2.735539 21 H s 276 2.597423 10 C px
Vector 79 Occ=0.000000D+00 E= 2.213891D-01
MO Center= -5.6D-01, -4.8D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.691013 14 N s 43 7.040831 2 N s
307 -6.881700 11 C pz 104 -6.662747 4 C pz
219 5.598250 8 C py 160 5.380573 6 C px
220 4.823108 8 C pz 336 3.435801 12 C pz
133 3.320186 5 C pz 275 3.317710 10 C s
Vector 80 Occ=0.000000D+00 E= 2.288365D-01
MO Center= 3.3D-01, -7.2D-01, 6.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.780548 8 C py 275 10.492818 10 C s
217 -9.884617 8 C s 131 -7.896731 5 C px
335 7.729028 12 C py 103 -6.680622 4 C py
162 -6.626836 6 C pz 305 6.365669 11 C px
133 -5.593217 5 C pz 352 -5.556116 13 H s
Vector 81 Occ=0.000000D+00 E= 2.334980D-01
MO Center= 2.0D-01, -7.5D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.216030 10 C s 217 -7.971392 8 C s
132 -7.318680 5 C py 220 -6.651636 8 C pz
131 -6.007443 5 C px 104 5.970231 4 C pz
219 5.698366 8 C py 130 5.277089 5 C s
159 -5.165529 6 C s 305 4.938404 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395550D-01
MO Center= 2.5D-01, 3.6D-01, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.011327 2 N s 220 6.083096 8 C pz
102 -5.827885 4 C px 131 5.645019 5 C px
161 3.939751 6 C py 101 -3.753042 4 C s
72 -3.594734 3 O s 14 -3.561803 1 O s
104 -3.448722 4 C pz 335 -3.267469 12 C py
Vector 83 Occ=0.000000D+00 E= 2.409820D-01
MO Center= 4.2D-03, 4.6D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.045705 12 C py 352 -7.964108 13 H s
43 7.207622 2 N s 218 5.885299 8 C px
161 3.786786 6 C py 305 -3.617517 11 C px
275 -3.416612 10 C s 499 3.374682 22 H s
334 3.301202 12 C px 104 -3.108098 4 C pz
Vector 84 Occ=0.000000D+00 E= 2.443158D-01
MO Center= -1.4D-01, -1.0D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.710496 10 C s 449 6.471737 17 H s
459 -5.779315 18 H s 217 -5.711554 8 C s
161 -4.817751 6 C py 103 -4.494800 4 C py
306 4.234853 11 C py 133 -4.094483 5 C pz
131 -3.903490 5 C px 219 3.872114 8 C py
Vector 85 Occ=0.000000D+00 E= 2.515470D-01
MO Center= -8.2D-01, -7.4D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.202316 6 C pz 160 7.483869 6 C px
130 -6.675408 5 C s 335 -5.625786 12 C py
103 5.220981 4 C py 219 -5.018914 8 C py
430 5.027544 16 O s 217 4.769121 8 C s
131 4.623761 5 C px 218 -4.641320 8 C px
Vector 86 Occ=0.000000D+00 E= 2.527076D-01
MO Center= 1.6D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.856920 5 C pz 449 -10.013444 17 H s
459 8.576551 18 H s 43 6.654919 2 N s
161 6.243333 6 C py 131 6.000899 5 C px
104 -5.875753 4 C pz 275 5.716875 10 C s
220 3.171623 8 C pz 336 2.869618 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.587425D-01
MO Center= 7.1D-02, -3.9D-01, 8.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.971749 6 C pz 131 10.302227 5 C px
220 9.640032 8 C pz 217 9.084118 8 C s
130 -6.802180 5 C s 159 6.764160 6 C s
459 -6.214287 18 H s 104 -6.139548 4 C pz
101 -6.054705 4 C s 103 6.050059 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678054D-01
MO Center= -3.6D-01, 9.5D-02, 7.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.842541 5 C px 305 -9.530458 11 C px
102 -7.871404 4 C px 162 6.586447 6 C pz
372 -6.456447 14 N s 132 5.837354 5 C py
217 4.613410 8 C s 334 4.549865 12 C px
218 4.235788 8 C px 101 -3.948695 4 C s
Vector 89 Occ=0.000000D+00 E= 2.683938D-01
MO Center= -3.7D-01, -7.9D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.302279 14 N s 160 8.174899 6 C px
162 7.551610 6 C pz 130 -6.290456 5 C s
430 -6.011504 16 O s 489 -6.026857 21 H s
218 -5.708086 8 C px 459 5.494526 18 H s
217 5.372056 8 C s 307 4.725829 11 C pz
Vector 90 Occ=0.000000D+00 E= 2.771125D-01
MO Center= -2.1D-01, -4.5D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.534890 6 C pz 336 -7.956892 12 C pz
131 7.340215 5 C px 307 5.653411 11 C pz
217 5.589866 8 C s 132 4.471008 5 C py
219 -4.005659 8 C py 352 -3.947345 13 H s
102 -3.918709 4 C px 133 -3.780158 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.827741D-01
MO Center= 1.7D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.531665 1 O s 104 6.056107 4 C pz
43 -5.384509 2 N s 336 -5.224527 12 C pz
45 5.182126 2 N py 132 5.093343 5 C py
46 -5.034702 2 N pz 334 -4.917839 12 C px
161 -4.704435 6 C py 133 -3.832805 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.859007D-01
MO Center= -1.1D-02, -3.9D-02, -8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -15.131082 14 N s 220 13.963237 8 C pz
307 -12.568475 11 C pz 132 9.745868 5 C py
131 9.323682 5 C px 217 9.366355 8 C s
162 8.198256 6 C pz 159 7.402072 6 C s
160 7.240894 6 C px 101 -6.521718 4 C s
Vector 93 Occ=0.000000D+00 E= 2.867066D-01
MO Center= 9.5D-02, 1.0D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.553260 8 C s 131 20.263103 5 C px
132 18.206944 5 C py 220 17.970853 8 C pz
162 17.408494 6 C pz 104 -17.289883 4 C pz
160 16.987897 6 C px 130 -15.692488 5 C s
307 -14.939301 11 C pz 101 -14.588796 4 C s
Vector 94 Occ=0.000000D+00 E= 2.910850D-01
MO Center= 4.1D-01, 2.0D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.953864 2 N s 102 -8.622994 4 C px
219 7.962808 8 C py 161 -7.788787 6 C py
306 -6.264767 11 C py 372 6.277452 14 N s
14 -5.410835 1 O s 104 -5.371149 4 C pz
103 -5.213640 4 C py 335 5.052907 12 C py
Vector 95 Occ=0.000000D+00 E= 2.955650D-01
MO Center= -2.3D-01, 1.2D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.630821 11 C pz 103 -11.158181 4 C py
220 -9.080751 8 C pz 161 -9.016604 6 C py
217 -8.375452 8 C s 372 8.361408 14 N s
219 8.133479 8 C py 45 6.735809 2 N py
72 -6.739451 3 O s 104 6.193029 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.023944D-01
MO Center= 3.6D-02, -1.3D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.653906 2 N s 220 -10.355679 8 C pz
372 -8.707214 14 N s 102 -8.568090 4 C px
219 -8.357680 8 C py 306 7.530330 11 C py
275 -7.253939 10 C s 14 -6.913842 1 O s
104 -6.737373 4 C pz 307 -6.495139 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069667D-01
MO Center= -2.2D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.251173 5 C px 372 12.505673 14 N s
162 11.322809 6 C pz 307 10.755301 11 C pz
219 -9.802307 8 C py 217 8.642476 8 C s
130 -8.351804 5 C s 336 -8.078329 12 C pz
43 7.625318 2 N s 101 -6.922678 4 C s
Vector 98 Occ=0.000000D+00 E= 3.138175D-01
MO Center= 3.8D-01, -4.7D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.676042 8 C py 307 8.085028 11 C pz
372 7.970169 14 N s 161 -6.057191 6 C py
306 -5.619623 11 C py 217 -5.430021 8 C s
275 5.323649 10 C s 131 -4.779626 5 C px
159 -4.758894 6 C s 305 4.388476 11 C px
Vector 99 Occ=0.000000D+00 E= 3.245924D-01
MO Center= 3.6D-01, 1.4D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.453186 2 N s 104 -6.363875 4 C pz
162 5.615946 6 C pz 220 5.223525 8 C pz
372 -4.914601 14 N s 102 -4.487551 4 C px
130 -4.230007 5 C s 97 -3.905992 4 C s
132 3.839044 5 C py 101 -3.623831 4 C s
Vector 100 Occ=0.000000D+00 E= 3.304279D-01
MO Center= -5.6D-01, -6.4D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.860725 10 C s 219 10.713117 8 C py
307 -7.614105 11 C pz 336 7.150420 12 C pz
162 -6.979769 6 C pz 220 6.349627 8 C pz
217 -6.066637 8 C s 160 -5.658874 6 C px
43 -5.468694 2 N s 130 5.334105 5 C s
Vector 101 Occ=0.000000D+00 E= 3.357313D-01
MO Center= 3.1D-01, -4.4D-01, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.765876 8 C s 219 -17.608588 8 C py
103 14.780731 4 C py 43 -14.596055 2 N s
162 13.118822 6 C pz 131 11.924264 5 C px
160 11.851827 6 C px 130 -10.561137 5 C s
372 10.098340 14 N s 161 9.829323 6 C py
Vector 102 Occ=0.000000D+00 E= 3.399693D-01
MO Center= 4.2D-01, 3.0D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.695297 8 C s 104 10.114791 4 C pz
131 -9.979198 5 C px 219 9.388267 8 C py
162 -9.267109 6 C pz 220 -7.543045 8 C pz
130 7.252822 5 C s 372 7.243235 14 N s
132 -7.039788 5 C py 160 -6.955117 6 C px
Vector 103 Occ=0.000000D+00 E= 3.453979D-01
MO Center= -6.0D-01, -6.1D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.315121 14 N s 43 6.591124 2 N s
307 5.864257 11 C pz 401 -5.715940 15 O s
304 -3.829153 11 C s 159 -3.766806 6 C s
132 -3.640068 5 C py 306 -3.378671 11 C py
374 3.363564 14 N py 213 -3.336302 8 C s
Vector 104 Occ=0.000000D+00 E= 3.532659D-01
MO Center= -4.2D-01, -3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.728497 10 C s 220 7.995672 8 C pz
307 -7.982515 11 C pz 104 -7.216484 4 C pz
336 5.779095 12 C pz 43 5.720236 2 N s
133 4.256253 5 C pz 306 4.026337 11 C py
162 -3.505391 6 C pz 271 3.455605 10 C s
Vector 105 Occ=0.000000D+00 E= 3.624371D-01
MO Center= -2.0D-01, -7.5D-02, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.734546 8 C pz 275 13.089269 10 C s
131 10.529883 5 C px 307 -10.483021 11 C pz
132 9.699426 5 C py 101 -9.465616 4 C s
130 -9.019783 5 C s 160 8.727100 6 C px
162 8.543980 6 C pz 217 7.511409 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687255D-01
MO Center= -1.2D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.908911 5 C px 217 10.101638 8 C s
220 8.058923 8 C pz 132 7.288440 5 C py
101 -6.949221 4 C s 162 6.919226 6 C pz
307 -6.479659 11 C pz 130 -6.328294 5 C s
103 6.265006 4 C py 305 -6.027098 11 C px
Vector 107 Occ=0.000000D+00 E= 3.717945D-01
MO Center= -1.9D-01, 1.1D-01, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.917642 14 N s 307 4.678944 11 C pz
336 4.696797 12 C pz 46 4.263715 2 N pz
14 -4.158121 1 O s 132 -4.175870 5 C py
217 -4.131682 8 C s 45 -3.871027 2 N py
159 -3.639897 6 C s 220 -3.599898 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.787391D-01
MO Center= 1.9D-01, 5.9D-02, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.699461 12 C pz 103 -5.641077 4 C py
131 -5.623426 5 C px 217 -5.639590 8 C s
334 5.377129 12 C px 374 5.105957 14 N py
219 4.963984 8 C py 307 -4.957997 11 C pz
101 4.167318 4 C s 133 -3.876925 5 C pz
Vector 109 Occ=0.000000D+00 E= 3.815206D-01
MO Center= 6.0D-01, -2.5D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.781754 5 C px 220 14.237036 8 C pz
217 12.614920 8 C s 162 10.579768 6 C pz
132 10.105140 5 C py 306 -8.909063 11 C py
160 8.482051 6 C px 101 -8.254364 4 C s
104 -8.133652 4 C pz 161 -8.131978 6 C py
Vector 110 Occ=0.000000D+00 E= 3.854970D-01
MO Center= -4.3D-01, -2.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.344428 5 C px 130 -8.572741 5 C s
336 -8.608524 12 C pz 220 8.517441 8 C pz
217 8.419745 8 C s 275 -8.459251 10 C s
162 8.193439 6 C pz 160 7.646115 6 C px
218 -7.537667 8 C px 101 -6.879592 4 C s
Vector 111 Occ=0.000000D+00 E= 3.926418D-01
MO Center= 7.6D-03, -3.7D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.535725 10 C s 217 -8.334202 8 C s
219 7.730977 8 C py 132 -7.499399 5 C py
305 5.166760 11 C px 162 -5.128415 6 C pz
131 -4.794319 5 C px 159 -4.740900 6 C s
130 4.683180 5 C s 307 4.320548 11 C pz
Vector 112 Occ=0.000000D+00 E= 3.946334D-01
MO Center= 2.0D-01, 1.4D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.070505 5 C s 161 -8.961423 6 C py
220 -8.942522 8 C pz 219 8.755045 8 C py
104 7.771554 4 C pz 101 7.351189 4 C s
162 -6.173434 6 C pz 43 -5.736326 2 N s
307 5.553439 11 C pz 372 -5.328338 14 N s
Vector 113 Occ=0.000000D+00 E= 3.966689D-01
MO Center= 2.8D-01, 3.9D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.958531 10 C s 220 9.153009 8 C pz
219 9.062904 8 C py 335 5.458992 12 C py
307 -4.731594 11 C pz 132 4.700856 5 C py
306 -4.036568 11 C py 305 3.641612 11 C px
104 -3.510275 4 C pz 130 -3.463273 5 C s
Vector 114 Occ=0.000000D+00 E= 4.017571D-01
MO Center= -2.5D-01, -1.8D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.745168 10 C s 220 10.760416 8 C pz
218 -9.168444 8 C px 335 -8.882024 12 C py
161 -8.091546 6 C py 130 -8.006503 5 C s
162 7.959314 6 C pz 334 -7.669138 12 C px
305 7.380632 11 C px 160 7.071742 6 C px
Vector 115 Occ=0.000000D+00 E= 4.159130D-01
MO Center= -7.0D-01, -3.4D-01, 3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -16.158521 11 C pz 220 15.883991 8 C pz
103 12.339551 4 C py 217 12.142312 8 C s
130 -9.965107 5 C s 372 -9.961015 14 N s
104 -9.791422 4 C pz 162 9.578695 6 C pz
101 -9.104156 4 C s 160 8.821787 6 C px
Vector 116 Occ=0.000000D+00 E= 4.182174D-01
MO Center= 2.3D-01, 8.6D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.584216 10 C s 335 5.597581 12 C py
336 -5.341556 12 C pz 133 -4.916521 5 C pz
104 4.793360 4 C pz 352 -4.254293 13 H s
305 4.048191 11 C px 155 3.547207 6 C s
271 3.382645 10 C s 449 3.346115 17 H s
Vector 117 Occ=0.000000D+00 E= 4.221951D-01
MO Center= -4.1D-01, -5.1D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.598401 6 C py 307 -8.369301 11 C pz
459 8.362795 18 H s 305 5.964631 11 C px
217 -5.734043 8 C s 306 5.233729 11 C py
14 5.081978 1 O s 46 -4.841350 2 N pz
275 4.534284 10 C s 45 4.509673 2 N py
Vector 118 Occ=0.000000D+00 E= 4.238307D-01
MO Center= -6.5D-01, -5.7D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.985070 4 C py 220 7.317015 8 C pz
161 6.524816 6 C py 217 6.272669 8 C s
307 -5.688605 11 C pz 45 -5.549240 2 N py
131 5.275706 5 C px 335 -4.988371 12 C py
372 -4.963349 14 N s 133 4.663511 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336726D-01
MO Center= -2.5D-01, -2.2D-01, 8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.702354 14 N py 217 7.051250 8 C s
104 -6.643979 4 C pz 133 6.521535 5 C pz
430 6.430218 16 O s 131 6.302446 5 C px
219 -6.074822 8 C py 401 -6.075164 15 O s
306 -5.904279 11 C py 449 -4.981384 17 H s
Vector 120 Occ=0.000000D+00 E= 4.388863D-01
MO Center= 2.3D-01, -3.3D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.153108 5 C py 220 8.459427 8 C pz
217 6.613231 8 C s 162 6.203977 6 C pz
449 5.909010 17 H s 160 5.523580 6 C px
336 -5.262615 12 C pz 161 -5.008469 6 C py
102 4.866130 4 C px 126 -4.845143 5 C s
Vector 121 Occ=0.000000D+00 E= 4.431233D-01
MO Center= -1.4D-01, 4.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 7.803168 11 C py 335 -7.704072 12 C py
46 5.860676 2 N pz 219 -5.079146 8 C py
372 -4.922496 14 N s 72 4.365115 3 O s
45 -4.304232 2 N py 220 -4.031013 8 C pz
373 -3.842409 14 N px 14 -3.714485 1 O s
Vector 122 Occ=0.000000D+00 E= 4.445739D-01
MO Center= -2.1D-01, 1.3D-01, -7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.958971 8 C py 162 -9.671132 6 C pz
132 -9.510563 5 C py 131 -8.959882 5 C px
104 7.077938 4 C pz 217 -6.625095 8 C s
220 -6.084036 8 C pz 130 5.897335 5 C s
305 5.678731 11 C px 307 5.367591 11 C pz
Vector 123 Occ=0.000000D+00 E= 4.512478D-01
MO Center= 5.4D-02, -3.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.113626 4 C pz 220 -8.436440 8 C pz
133 -7.312089 5 C pz 374 6.853729 14 N py
372 -6.775551 14 N s 219 6.639299 8 C py
336 -6.566427 12 C pz 430 5.323270 16 O s
306 -5.235819 11 C py 46 -5.116440 2 N pz
Vector 124 Occ=0.000000D+00 E= 4.527374D-01
MO Center= -1.1D+00, -7.2D-02, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.131077 10 C s 218 8.858546 8 C px
160 -6.707249 6 C px 220 -6.653053 8 C pz
375 5.987951 14 N pz 372 -5.146167 14 N s
305 -4.972356 11 C px 307 -4.994047 11 C pz
130 4.814665 5 C s 430 4.715891 16 O s
Vector 125 Occ=0.000000D+00 E= 4.594644D-01
MO Center= -1.6D+00, -7.1D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.064470 8 C pz 307 -10.007808 11 C pz
159 6.834664 6 C s 217 6.846898 8 C s
188 -4.726510 7 O s 248 -4.199945 9 O py
213 4.136658 8 C s 374 -3.913968 14 N py
499 -3.907141 22 H s 132 3.859470 5 C py
Vector 126 Occ=0.000000D+00 E= 4.643703D-01
MO Center= -6.3D-01, 3.9D-02, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.129975 2 N s 162 -7.541112 6 C pz
220 6.210287 8 C pz 307 -5.702576 11 C pz
372 -5.720441 14 N s 14 -5.513567 1 O s
131 -4.871718 5 C px 102 4.719780 4 C px
430 4.165277 16 O s 335 3.902143 12 C py
Vector 127 Occ=0.000000D+00 E= 4.668186D-01
MO Center= 2.6D-01, -1.3D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.162017 8 C s 103 14.474253 4 C py
219 -12.755103 8 C py 131 12.212829 5 C px
220 11.330040 8 C pz 162 9.984496 6 C pz
130 -9.627062 5 C s 159 8.702300 6 C s
101 -8.641115 4 C s 45 -8.210900 2 N py
Vector 128 Occ=0.000000D+00 E= 4.739860D-01
MO Center= -1.1D-01, -4.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.127690 2 N s 131 9.966398 5 C px
162 8.536869 6 C pz 336 -7.496059 12 C pz
217 6.840293 8 C s 72 -5.822572 3 O s
219 -5.260692 8 C py 449 -5.229702 17 H s
133 5.142258 5 C pz 102 -4.742979 4 C px
Vector 129 Occ=0.000000D+00 E= 4.780645D-01
MO Center= -2.3D-01, 1.7D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.876797 8 C pz 372 -7.913810 14 N s
131 7.343253 5 C px 43 6.087288 2 N s
217 6.015355 8 C s 375 -5.512532 14 N pz
101 -5.392812 4 C s 130 -4.652443 5 C s
103 4.570708 4 C py 401 4.562630 15 O s
Vector 130 Occ=0.000000D+00 E= 4.804798D-01
MO Center= 2.2D-01, 4.2D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.549970 8 C pz 104 -11.954310 4 C pz
131 11.199736 5 C px 307 -9.653205 11 C pz
217 9.487206 8 C s 372 7.536855 14 N s
130 -7.464904 5 C s 132 7.499015 5 C py
101 -7.307467 4 C s 162 7.182530 6 C pz
Vector 131 Occ=0.000000D+00 E= 4.858354D-01
MO Center= -3.5D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.067692 14 N s 43 8.036415 2 N s
430 -6.232600 16 O s 161 5.636399 6 C py
307 4.832246 11 C pz 220 -4.757421 8 C pz
219 -4.223374 8 C py 335 4.199696 12 C py
459 4.009418 18 H s 14 -3.826471 1 O s
Vector 132 Occ=0.000000D+00 E= 4.933226D-01
MO Center= 9.6D-02, -2.0D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.649543 6 C px 131 14.544777 5 C px
217 13.476406 8 C s 220 11.894267 8 C pz
132 11.728000 5 C py 101 -10.276585 4 C s
133 10.082545 5 C pz 130 -9.486086 5 C s
162 9.405304 6 C pz 334 -9.429354 12 C px
Vector 133 Occ=0.000000D+00 E= 4.991533D-01
MO Center= -7.1D-01, -1.6D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.642975 14 N s 162 -9.465859 6 C pz
220 -9.061800 8 C pz 217 -8.929218 8 C s
218 8.324791 8 C px 188 7.558622 7 O s
132 -7.313870 5 C py 160 -7.313078 6 C px
307 7.316126 11 C pz 401 -6.884221 15 O s
Vector 134 Occ=0.000000D+00 E= 5.044472D-01
MO Center= -3.4D-02, 1.9D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.610395 14 N s 43 12.549479 2 N s
217 -10.354040 8 C s 131 -9.628259 5 C px
103 -9.302295 4 C py 160 -9.259115 6 C px
72 -7.860325 3 O s 130 7.245345 5 C s
132 -7.194470 5 C py 430 -7.083267 16 O s
center of mass
--------------
x = -0.10995484 y = -0.07566221 z = 0.03584004
moments of inertia (a.u.)
------------------
4230.848799743990 -839.065540203014 -1137.160173553671
-839.065540203014 4202.928165101839 -245.182335259792
-1137.160173553671 -245.182335259792 2943.236375609893
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.089145 7.676618 7.676618 -15.264092
1 0 1 0 -0.972012 8.712335 8.712335 -18.396683
1 0 0 1 -0.614496 -1.602893 -1.602893 2.591290
2 2 0 0 -83.566665 -415.199972 -415.199972 746.833279
2 1 1 0 -8.184190 -223.149803 -223.149803 438.115415
2 1 0 1 -9.404569 -290.431442 -290.431442 571.458315
2 0 2 0 -73.958240 -444.255345 -444.255345 814.552450
2 0 1 1 3.316286 -70.597107 -70.597107 144.510500
2 0 0 2 -90.565680 -754.641960 -754.641960 1418.718240
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.330380 0.728010 5.757782 -0.000048 0.000033 -0.000020
2 N 3.548543 1.864423 3.880075 0.000131 0.000064 0.000077
3 O 4.374558 3.947226 3.237984 -0.000029 -0.000089 -0.000005
4 C 1.557224 0.688398 2.351488 -0.000124 0.000176 -0.000097
5 C 0.597277 -1.623505 3.105616 -0.000134 -0.000009 0.000092
6 C -1.700588 -2.609913 1.871767 0.000138 -0.000111 -0.000120
7 O -4.095282 -1.864334 3.220502 -0.000130 0.000016 -0.000069
8 C -1.725372 -1.837375 -0.824037 -0.000021 0.000010 0.000089
9 O -3.098552 -3.328234 -2.465712 0.000005 0.000188 -0.000180
10 C -1.667219 -5.213905 -3.749375 -0.000136 -0.000089 0.000142
11 C -0.696216 0.480397 -1.499077 0.000056 -0.000214 0.000073
12 C 0.833799 1.911893 0.129353 0.000146 0.000024 -0.000094
13 H 1.499641 3.758525 -0.376747 -0.000095 -0.000039 0.000111
14 N -1.126044 1.545700 -4.012077 -0.000048 0.000086 -0.000040
15 O -1.405193 3.851248 -4.182137 0.000012 -0.000132 0.000002
16 O -1.167048 0.122239 -5.850435 0.000022 0.000035 0.000054
17 H 1.419469 -2.608893 4.685275 0.000108 -0.000043 -0.000094
18 H -1.830793 -4.660103 2.015673 -0.000017 0.000080 0.000033
19 H -4.014068 -0.055589 3.399623 0.000064 -0.000030 0.000061
20 H -3.003723 -6.288634 -4.888497 0.000009 0.000039 0.000024
21 H -0.744574 -6.484696 -2.403422 0.000087 0.000033 -0.000015
22 H -0.251862 -4.353346 -4.974891 0.000006 -0.000027 -0.000022
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.62 |
----------------------------------------
| WALL | 0.01 | 19.35 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -831.89954714 -4.7D-06 0.00013 0.00004 0.00238 0.00908 3244.4
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 1.23294 -0.00005
2 Stretch 2 3 1.23341 -0.00009
3 Stretch 2 4 1.46697 0.00007
4 Stretch 4 5 1.38348 0.00007
5 Stretch 4 12 1.39588 -0.00011
6 Stretch 5 6 1.47560 -0.00001
7 Stretch 5 17 1.07702 -0.00001
8 Stretch 6 7 1.50695 0.00005
9 Stretch 6 8 1.48404 -0.00008
10 Stretch 6 18 1.08976 -0.00008
11 Stretch 7 19 0.96279 -0.00002
12 Stretch 8 9 1.38027 -0.00003
13 Stretch 8 11 1.38872 -0.00013
14 Stretch 9 10 1.42508 -0.00005
15 Stretch 10 20 1.08950 -0.00004
16 Stretch 10 21 1.09449 0.00001
17 Stretch 10 22 1.09037 0.00001
18 Stretch 11 12 1.40426 0.00001
19 Stretch 11 14 1.46218 -0.00002
20 Stretch 12 13 1.07275 -0.00009
21 Stretch 14 15 1.23224 -0.00013
22 Stretch 14 16 1.23055 -0.00006
23 Bend 1 2 3 122.61181 0.00001
24 Bend 1 2 4 118.58826 0.00000
25 Bend 2 4 5 118.67481 0.00001
26 Bend 2 4 12 117.69343 0.00002
27 Bend 3 2 4 118.79993 -0.00002
28 Bend 4 5 6 119.19316 -0.00003
29 Bend 4 5 17 120.24427 -0.00001
30 Bend 4 12 11 115.14206 -0.00002
31 Bend 4 12 13 122.87069 -0.00001
32 Bend 5 4 12 123.53558 -0.00002
33 Bend 5 6 7 113.00305 0.00000
34 Bend 5 6 8 109.58350 -0.00001
35 Bend 5 6 18 111.92251 0.00002
36 Bend 6 5 17 120.33527 0.00003
37 Bend 6 7 19 105.62697 -0.00003
38 Bend 6 8 9 116.88617 -0.00001
39 Bend 6 8 11 119.14982 0.00003
40 Bend 7 6 8 112.06886 0.00000
41 Bend 7 6 18 100.04297 -0.00001
42 Bend 8 6 18 109.92925 0.00000
43 Bend 8 9 10 114.86129 0.00001
44 Bend 8 11 12 123.00390 0.00006
45 Bend 8 11 14 120.89398 -0.00005
46 Bend 9 8 11 123.32426 -0.00002
47 Bend 9 10 20 106.51216 -0.00002
48 Bend 9 10 21 110.92390 0.00002
49 Bend 9 10 22 110.86402 0.00001
50 Bend 11 12 13 121.84126 0.00003
51 Bend 11 14 15 117.82648 0.00001
52 Bend 11 14 16 119.06049 -0.00001
53 Bend 12 11 14 116.09231 -0.00001
54 Bend 15 14 16 123.10855 0.00000
55 Bend 20 10 21 109.20228 0.00002
56 Bend 20 10 22 109.56279 -0.00001
57 Bend 21 10 22 109.70867 -0.00003
58 Torsion 1 2 4 5 1.34683 -0.00003
59 Torsion 1 2 4 12 -175.21483 -0.00001
60 Torsion 2 4 5 6 169.04215 -0.00000
61 Torsion 2 4 5 17 -5.49927 -0.00003
62 Torsion 2 4 12 11 167.96045 0.00001
63 Torsion 2 4 12 13 -7.71692 -0.00002
64 Torsion 3 2 4 5 -178.67120 -0.00002
65 Torsion 3 2 4 12 4.76714 -0.00000
66 Torsion 4 5 6 7 -91.65820 0.00000
67 Torsion 4 5 6 8 34.09335 -0.00000
68 Torsion 4 5 6 18 156.31285 0.00000
69 Torsion 4 12 11 8 8.81503 0.00002
70 Torsion 4 12 11 14 -170.05363 -0.00000
71 Torsion 5 4 12 11 -8.42025 0.00002
72 Torsion 5 4 12 13 175.90238 -0.00001
73 Torsion 5 6 7 19 52.69187 -0.00004
74 Torsion 5 6 8 9 155.22125 0.00003
75 Torsion 5 6 8 11 -33.63914 0.00002
76 Torsion 6 5 4 12 -14.61057 -0.00002
77 Torsion 6 8 9 10 -94.99748 0.00006
78 Torsion 6 8 11 12 13.66097 -0.00002
79 Torsion 6 8 11 14 -167.52307 0.00000
80 Torsion 7 6 5 17 82.87814 0.00002
81 Torsion 7 6 8 9 -78.49401 0.00002
82 Torsion 7 6 8 11 92.64560 0.00001
83 Torsion 8 6 5 17 -151.37032 0.00002
84 Torsion 8 6 7 19 -71.71328 -0.00002
85 Torsion 8 9 10 20 177.17962 -0.00002
86 Torsion 8 9 10 21 58.45410 -0.00005
87 Torsion 8 9 10 22 -63.69397 -0.00003
88 Torsion 8 11 12 13 -175.45858 0.00005
89 Torsion 8 11 14 15 143.05953 -0.00001
90 Torsion 8 11 14 16 -37.68583 -0.00002
91 Torsion 9 8 6 18 31.81946 0.00001
92 Torsion 9 8 11 12 -175.80207 -0.00003
93 Torsion 9 8 11 14 3.01389 -0.00001
94 Torsion 10 9 8 11 94.26691 0.00006
95 Torsion 11 8 6 18 -157.04092 -0.00000
96 Torsion 12 4 5 17 170.84801 -0.00004
97 Torsion 12 11 14 15 -38.04611 0.00001
98 Torsion 12 11 14 16 141.20852 0.00000
99 Torsion 13 12 11 14 5.67276 0.00002
100 Torsion 17 5 6 18 -29.15081 0.00003
101 Torsion 18 6 7 19 171.84214 -0.00002
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.68803E-07
Largest S eigenvalue : 6.10749E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.69D-07 1.52D-06 2.20D-06 5.59D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3106.6
Time prior to 1st pass: 3106.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8993961142 -1.86D+03 9.26D-05 1.05D-03 3116.3
d= 0,ls=0.0,diis 2 -831.8995454976 -1.49D-04 2.30D-05 2.57D-05 3126.1
d= 0,ls=0.0,diis 3 -831.8995382158 7.28D-06 1.77D-05 9.14D-05 3135.9
d= 0,ls=0.0,diis 4 -831.8995485626 -1.03D-05 4.05D-06 6.56D-06 3145.7
d= 0,ls=0.0,diis 5 -831.8995490860 -5.23D-07 2.19D-06 1.90D-06 3155.4
Total DFT energy = -831.899549085984
One electron energy = -3196.604411284621
Coulomb energy = 1441.840283349798
Exchange-Corr. energy = -106.108658719064
Nuclear repulsion energy = 1028.973237567903
Numeric. integr. density = 112.000045909230
Total iterative time = 48.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004204D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108052D+00
MO Center= -6.4D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389667 14 N s 422 0.269611 16 O s
393 0.265781 15 O s 368 0.164192 14 N s
426 0.158389 16 O s 397 0.152270 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101980D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390565 2 N s 6 0.268378 1 O s
64 0.266779 3 O s 10 0.157670 1 O s
68 0.155829 3 O s 39 0.150497 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396664D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.435833 9 O s 242 0.275065 9 O s
393 -0.185459 15 O s 422 0.162590 16 O s
Vector 19 Occ=2.000000D+00 E=-9.306497D-01
MO Center= -8.3D-01, 3.0D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.320619 16 O s 393 0.308717 15 O s
238 0.245064 9 O s 426 -0.230004 16 O s
397 0.217217 15 O s 366 0.163807 14 N py
242 0.162186 9 O s
Vector 20 Occ=2.000000D+00 E=-9.266235D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356887 1 O s 64 -0.358096 3 O s
10 0.264189 1 O s 68 -0.265021 3 O s
37 -0.164019 2 N py
Vector 21 Occ=2.000000D+00 E=-8.706344D-01
MO Center= -1.9D+00, -8.9D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503006 7 O s 184 0.348184 7 O s
176 -0.170738 7 O s 151 0.168277 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489595D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251425 11 C s 93 0.241330 4 C s
325 0.212326 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938482D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248669 4 C s 296 -0.242485 11 C s
372 0.157237 14 N s
Vector 24 Occ=2.000000D+00 E=-6.437801D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267615 6 C s 209 0.203754 8 C s
122 0.161694 5 C s
Vector 25 Occ=2.000000D+00 E=-6.001032D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352290 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759067D-01
MO Center= 8.9D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286882 12 C s 364 -0.221240 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362616D-01
MO Center= 3.9D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212076 5 C s 209 0.206541 8 C s
267 0.198854 10 C s 35 0.194800 2 N s
238 -0.163699 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008303D-01
MO Center= -4.7D-01, -4.2D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249209 6 C s 325 0.171923 12 C s
Vector 29 Occ=2.000000D+00 E=-4.588481D-01
MO Center= 5.6D-02, 4.4D-01, -8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217026 16 O s 422 0.200141 16 O s
364 -0.195313 14 N s 397 0.168527 15 O s
393 0.159211 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449604D-01
MO Center= 9.1D-01, 7.4D-01, 5.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.190856 1 O s 68 0.181352 3 O s
6 0.174305 1 O s 64 0.165026 3 O s
35 -0.161379 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171258D-01
MO Center= -5.5D-01, 3.3D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272386 14 N px 361 0.179300 14 N px
220 0.173077 8 C pz 369 0.172257 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088598D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229701 2 N px 38 -0.192475 2 N pz
32 0.150765 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041119D-01
MO Center= -4.4D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143247 9 O pz 240 0.139158 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016294D-01
MO Center= -5.9D-03, 1.0D+00, -1.2D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215858 15 O s 366 0.197127 14 N py
395 -0.185236 15 O py 426 0.182976 16 O s
393 -0.179374 15 O s 425 -0.157709 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930409D-01
MO Center= 1.4D+00, 9.5D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.225133 1 O s 68 -0.196896 3 O s
6 0.180215 1 O s 9 0.162772 1 O pz
37 0.158418 2 N py 64 -0.156682 3 O s
38 -0.153986 2 N pz 66 -0.153831 3 O py
Vector 36 Occ=2.000000D+00 E=-3.816309D-01
MO Center= 3.6D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188810 4 C s
Vector 37 Occ=2.000000D+00 E=-3.677312D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211782 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552629D-01
MO Center= -5.3D-01, -1.2D+00, -4.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160107 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494069D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189963 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.190559D-01
MO Center= -3.7D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.146775 10 C py 497 0.134312 22 H s
Vector 41 Occ=2.000000D+00 E=-3.073312D-01
MO Center= -8.6D-01, -1.3D+00, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182546 6 C py 181 0.160381 7 O px
Vector 42 Occ=2.000000D+00 E=-3.018470D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147298 12 C py 209 0.134041 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628779D-01
MO Center= -6.6D-02, -6.1D-01, 8.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167123 17 H s 125 0.155120 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.442489D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243125 9 O px 243 0.213137 9 O px
235 0.167747 9 O px 268 -0.159693 10 C px
477 0.158062 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354535D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178990 7 O py 184 -0.175633 7 O s
457 0.153601 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172720D-01
MO Center= -3.6D-01, 6.4D-02, 2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144058 12 C px
Vector 47 Occ=2.000000D+00 E=-2.021407D-01
MO Center= -5.4D-01, 6.5D-01, -2.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.221748 15 O px 398 0.200010 15 O px
425 0.177388 16 O pz 423 -0.162657 16 O px
396 0.161339 15 O pz 429 0.156378 16 O pz
390 0.153014 15 O px 400 0.150084 15 O pz
Vector 48 Occ=2.000000D+00 E=-1.976190D-01
MO Center= -3.6D-01, 7.8D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.247347 16 O px 372 0.235368 14 N s
427 -0.225970 16 O px 394 0.211040 15 O px
398 0.193768 15 O px 307 0.186345 11 C pz
419 -0.170339 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948930D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237459 3 O px 69 0.217051 3 O px
7 -0.203046 1 O px 11 -0.185494 1 O px
9 0.182405 1 O pz 13 0.164489 1 O pz
61 0.163366 3 O px 67 -0.163840 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923324D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187770 3 O pz 7 0.181666 1 O px
71 0.179990 3 O pz 11 0.163948 1 O px
43 0.163938 2 N s 65 0.160271 3 O px
396 0.155107 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795183D-01
MO Center= -6.3D-01, 4.1D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.245304 16 O py 396 0.241993 15 O pz
400 0.228444 15 O pz 428 0.220485 16 O py
420 0.171846 16 O py 392 0.167274 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.750052D-01
MO Center= -1.2D+00, -7.5D-01, -4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.190600 8 C py 162 0.185256 6 C pz
183 0.185264 7 O pz 187 0.174059 7 O pz
241 0.158062 9 O pz 181 0.150563 7 O px
240 -0.150121 9 O py
Vector 53 Occ=2.000000D+00 E=-1.716784D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.260794 1 O py 67 -0.256437 3 O pz
12 0.236666 1 O py 71 -0.235283 3 O pz
4 0.182318 1 O py 131 -0.181823 5 C px
63 -0.178410 3 O pz 7 0.177340 1 O px
11 0.171369 1 O px 65 -0.161290 3 O px
Vector 54 Occ=2.000000D+00 E=-1.442022D-01
MO Center= -1.4D+00, -1.2D+00, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.248911 7 O pz 187 0.243833 7 O pz
241 -0.200885 9 O pz 245 -0.200127 9 O pz
179 0.173438 7 O pz 244 0.150379 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310619D-01
MO Center= -1.3D-01, -4.7D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180437 11 C px
Vector 56 Occ=2.000000D+00 E=-4.951948D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.181871 8 C px 330 -0.182333 12 C px
214 0.181077 8 C px 326 -0.176783 12 C px
219 -0.155089 8 C py
Vector 57 Occ=0.000000D+00 E= 3.322211D-02
MO Center= 1.5D+00, 9.1D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280676 8 C pz 40 -0.251181 2 N px
161 0.233042 6 C py 36 -0.215948 2 N px
42 0.204380 2 N pz 38 0.174339 2 N pz
162 0.168742 6 C pz 69 0.167893 3 O px
307 -0.165979 11 C pz 11 0.163700 1 O px
Vector 58 Occ=0.000000D+00 E= 3.633723D-02
MO Center= -4.6D-01, 5.4D-01, -1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.365304 14 N px 365 0.312170 14 N px
275 0.296367 10 C s 427 -0.244125 16 O px
398 -0.241168 15 O px 372 -0.237421 14 N s
271 0.227942 10 C s 423 -0.214794 16 O px
394 -0.212585 15 O px 499 -0.210659 22 H s
Vector 59 Occ=0.000000D+00 E= 8.273814D-02
MO Center= -6.7D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.291277 10 C s 479 -2.055646 20 H s
220 1.734265 8 C pz 489 -1.681778 21 H s
219 1.317800 8 C py 499 -1.280199 22 H s
161 -1.146481 6 C py 459 -1.111009 18 H s
271 0.909316 10 C s 246 -0.842157 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034262D-01
MO Center= -3.1D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.815733 17 H s 133 -2.756967 5 C pz
479 -2.399321 20 H s 459 2.273400 18 H s
131 -2.149337 5 C px 275 1.993754 10 C s
161 1.802632 6 C py 102 1.791243 4 C px
217 -1.490077 8 C s 43 -1.407954 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103762D-01
MO Center= -1.3D+00, -3.4D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.989335 13 H s 161 2.817739 6 C py
459 2.366872 18 H s 335 2.321885 12 C py
479 -2.230018 20 H s 489 2.125641 21 H s
469 -1.827651 19 H s 133 -1.276254 5 C pz
449 1.189669 17 H s 131 -1.051974 5 C px
Vector 62 Occ=0.000000D+00 E= 1.166051D-01
MO Center= -3.6D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.411423 10 C s 459 3.750547 18 H s
479 3.434112 20 H s 499 -3.427095 22 H s
219 3.095792 8 C py 335 3.030330 12 C py
352 -3.038001 13 H s 217 -2.633127 8 C s
489 -2.451375 21 H s 103 -2.075706 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281012D-01
MO Center= -4.5D-01, 2.1D-01, 3.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.367684 13 H s 335 -3.300087 12 C py
275 2.976181 10 C s 220 2.895885 8 C pz
479 2.564787 20 H s 307 -2.418831 11 C pz
449 2.294818 17 H s 489 -2.248255 21 H s
469 -2.015966 19 H s 333 -1.891714 12 C s
Vector 64 Occ=0.000000D+00 E= 1.299939D-01
MO Center= 6.0D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.577735 17 H s 133 -5.350959 5 C pz
459 -4.772224 18 H s 131 -4.500380 5 C px
352 -4.348458 13 H s 161 -4.188495 6 C py
335 3.716591 12 C py 219 2.845606 8 C py
132 2.091312 5 C py 104 2.018462 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.379094D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.679743 18 H s 499 3.231227 22 H s
489 -2.772072 21 H s 161 2.345227 6 C py
352 -2.334562 13 H s 335 1.648203 12 C py
278 1.189602 10 C pz 449 -1.151825 17 H s
131 0.998641 5 C px 104 -0.888027 4 C pz
Vector 66 Occ=0.000000D+00 E= 1.413276D-01
MO Center= -2.9D-01, -8.3D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.755854 18 H s 161 2.995188 6 C py
104 -2.238524 4 C pz 499 2.239496 22 H s
307 -1.960398 11 C pz 489 -1.648902 21 H s
372 -1.533008 14 N s 479 -1.526553 20 H s
219 -1.387227 8 C py 275 1.368973 10 C s
Vector 67 Occ=0.000000D+00 E= 1.474987D-01
MO Center= -7.7D-02, -2.0D+00, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.039605 18 H s 219 4.827320 8 C py
43 -3.947836 2 N s 275 3.651038 10 C s
104 3.133260 4 C pz 217 -3.145825 8 C s
130 3.092502 5 C s 131 -3.019410 5 C px
489 2.994636 21 H s 277 2.968985 10 C py
Vector 68 Occ=0.000000D+00 E= 1.631012D-01
MO Center= 3.3D-01, 1.0D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.655785 2 N s 459 -4.759516 18 H s
102 -4.451570 4 C px 104 -4.219620 4 C pz
161 -3.858330 6 C py 449 3.526256 17 H s
307 -3.465054 11 C pz 489 2.960810 21 H s
499 -2.207055 22 H s 372 -2.164565 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800258D-01
MO Center= -2.6D-01, -1.8D+00, 4.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.750659 18 H s 449 3.478906 17 H s
160 -3.393484 6 C px 131 -3.100889 5 C px
133 -2.371479 5 C pz 372 -2.359096 14 N s
307 -2.320262 11 C pz 103 -1.936198 4 C py
335 1.843633 12 C py 499 1.820966 22 H s
Vector 70 Occ=0.000000D+00 E= 1.810046D-01
MO Center= 5.3D-02, -8.4D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.464076 6 C py 372 -3.882012 14 N s
307 -3.518638 11 C pz 479 3.513767 20 H s
489 -3.233686 21 H s 459 3.022197 18 H s
276 2.649196 10 C px 306 2.097863 11 C py
430 2.053661 16 O s 275 1.901684 10 C s
Vector 71 Occ=0.000000D+00 E= 1.869519D-01
MO Center= -7.7D-02, 1.3D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.003819 11 C pz 372 5.705341 14 N s
217 -4.546363 8 C s 459 -4.398895 18 H s
161 -4.226083 6 C py 103 -3.838865 4 C py
352 3.649303 13 H s 304 -3.262701 11 C s
159 -2.967348 6 C s 219 2.814995 8 C py
Vector 72 Occ=0.000000D+00 E= 1.902537D-01
MO Center= -3.1D-01, -1.2D+00, 6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.700886 10 C s 161 -5.666576 6 C py
459 -5.062594 18 H s 220 4.966078 8 C pz
219 3.950807 8 C py 278 2.692384 10 C pz
132 2.469436 5 C py 130 -2.360268 5 C s
306 -2.353525 11 C py 102 -2.238197 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979883D-01
MO Center= -7.7D-01, 5.3D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.840821 2 N s 220 -4.979068 8 C pz
275 -4.893583 10 C s 307 4.162853 11 C pz
372 4.034450 14 N s 103 -2.724898 4 C py
217 -2.728489 8 C s 102 -2.669195 4 C px
72 -2.616767 3 O s 159 -2.419090 6 C s
Vector 74 Occ=0.000000D+00 E= 2.005772D-01
MO Center= -9.0D-01, -4.8D-01, -7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.790211 8 C pz 275 7.071449 10 C s
131 3.821716 5 C px 277 3.631905 10 C py
459 -3.625130 18 H s 219 3.269591 8 C py
499 -2.962708 22 H s 162 2.896243 6 C pz
489 2.756021 21 H s 430 -2.485726 16 O s
Vector 75 Occ=0.000000D+00 E= 2.008780D-01
MO Center= -2.7D-01, -2.7D+00, 2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.188738 10 C s 161 -6.744289 6 C py
459 -5.360969 18 H s 43 5.253202 2 N s
219 5.156393 8 C py 103 -3.963479 4 C py
102 -3.685635 4 C px 489 -3.648340 21 H s
130 3.535557 5 C s 217 -3.506959 8 C s
Vector 76 Occ=0.000000D+00 E= 2.101193D-01
MO Center= -5.0D-01, -1.4D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.833378 6 C pz 217 6.620736 8 C s
131 4.474638 5 C px 459 -4.475951 18 H s
275 -4.208499 10 C s 306 -3.733791 11 C py
159 3.560614 6 C s 336 -2.844855 12 C pz
102 -2.757880 4 C px 489 2.765022 21 H s
Vector 77 Occ=0.000000D+00 E= 2.148459D-01
MO Center= -5.0D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.022715 10 C s 372 -6.632496 14 N s
307 -6.192491 11 C pz 479 -4.790430 20 H s
161 4.647366 6 C py 220 4.536845 8 C pz
132 4.094761 5 C py 401 4.093403 15 O s
217 3.878564 8 C s 101 -3.671167 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196586D-01
MO Center= -2.3D-02, -7.9D-02, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.583550 10 C s 401 -4.475383 15 O s
132 3.550313 5 C py 499 -3.448709 22 H s
334 -3.278251 12 C px 102 2.968901 4 C px
305 2.893570 11 C px 374 2.741079 14 N py
489 -2.741112 21 H s 372 2.695607 14 N s
Vector 79 Occ=0.000000D+00 E= 2.213001D-01
MO Center= -5.6D-01, -4.8D-01, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.647530 14 N s 43 7.031540 2 N s
307 -6.809854 11 C pz 104 -6.623395 4 C pz
219 5.609143 8 C py 160 5.340240 6 C px
220 4.756309 8 C pz 336 3.425212 12 C pz
133 3.351381 5 C pz 275 3.238562 10 C s
Vector 80 Occ=0.000000D+00 E= 2.288086D-01
MO Center= 3.2D-01, -7.3D-01, 4.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.817269 8 C py 275 10.519492 10 C s
217 -9.887371 8 C s 131 -7.862214 5 C px
335 7.680072 12 C py 103 -6.675352 4 C py
162 -6.634960 6 C pz 305 6.325577 11 C px
133 -5.556860 5 C pz 352 -5.527171 13 H s
Vector 81 Occ=0.000000D+00 E= 2.335303D-01
MO Center= 2.0D-01, -7.5D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.166058 10 C s 217 -7.974171 8 C s
132 -7.332449 5 C py 220 -6.685673 8 C pz
131 -6.038344 5 C px 104 5.995797 4 C pz
219 5.688254 8 C py 130 5.313245 5 C s
159 -5.169354 6 C s 14 4.918461 1 O s
Vector 82 Occ=0.000000D+00 E= 2.395840D-01
MO Center= 2.4D-01, 3.1D-01, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.325535 2 N s 220 6.069017 8 C pz
102 -5.898083 4 C px 131 5.760399 5 C px
161 4.110212 6 C py 101 -3.832155 4 C s
72 -3.695222 3 O s 14 -3.655988 1 O s
104 -3.601108 4 C pz 218 3.305139 8 C px
Vector 83 Occ=0.000000D+00 E= 2.410450D-01
MO Center= 2.5D-02, 5.0D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.197740 12 C py 352 -8.088530 13 H s
43 6.727301 2 N s 218 5.728992 8 C px
161 3.636311 6 C py 275 -3.508087 10 C s
305 -3.486505 11 C px 499 3.450154 22 H s
334 3.298857 12 C px 306 -3.158544 11 C py
Vector 84 Occ=0.000000D+00 E= 2.443365D-01
MO Center= -1.4D-01, -1.0D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.682494 10 C s 449 6.448949 17 H s
459 -5.763876 18 H s 217 -5.640964 8 C s
161 -4.793484 6 C py 103 -4.459656 4 C py
306 4.204189 11 C py 133 -4.055022 5 C pz
131 -3.817152 5 C px 219 3.823390 8 C py
Vector 85 Occ=0.000000D+00 E= 2.515870D-01
MO Center= -8.1D-01, -7.4D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.151659 6 C pz 160 7.373664 6 C px
130 -6.597062 5 C s 335 -5.581522 12 C py
103 5.161473 4 C py 430 5.045026 16 O s
219 -4.890778 8 C py 217 4.677014 8 C s
218 -4.607804 8 C px 131 4.507865 5 C px
Vector 86 Occ=0.000000D+00 E= 2.526196D-01
MO Center= 1.5D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.858084 5 C pz 449 -10.018546 17 H s
459 8.638104 18 H s 43 6.645349 2 N s
161 6.317905 6 C py 131 6.013925 5 C px
104 -5.874080 4 C pz 275 5.710886 10 C s
220 3.185941 8 C pz 336 2.852532 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586858D-01
MO Center= 7.4D-02, -3.9D-01, 8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.926585 6 C pz 131 10.374933 5 C px
220 9.666361 8 C pz 217 9.055841 8 C s
130 -6.779697 5 C s 159 6.772867 6 C s
459 -6.150480 18 H s 104 -6.118916 4 C pz
101 -6.087726 4 C s 103 6.054811 4 C py
Vector 88 Occ=0.000000D+00 E= 2.677778D-01
MO Center= -3.5D-01, 9.3D-02, 6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.058569 5 C px 305 -9.473487 11 C px
102 -7.707218 4 C px 162 7.020939 6 C pz
132 6.065114 5 C py 372 -5.911552 14 N s
217 4.932359 8 C s 334 4.338629 12 C px
101 -4.242654 4 C s 219 -4.086026 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683847D-01
MO Center= -3.8D-01, -8.1D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.610168 14 N s 160 8.108792 6 C px
162 7.281388 6 C pz 130 -6.152830 5 C s
218 -5.982319 8 C px 430 -5.957349 16 O s
489 -5.906414 21 H s 459 5.381013 18 H s
217 5.174978 8 C s 307 4.727110 11 C pz
Vector 90 Occ=0.000000D+00 E= 2.772395D-01
MO Center= -2.2D-01, -4.5D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.610671 6 C pz 336 -7.916508 12 C pz
131 7.488596 5 C px 217 5.704487 8 C s
307 5.440470 11 C pz 132 4.508708 5 C py
219 -4.137291 8 C py 102 -4.004675 4 C px
352 -3.965542 13 H s 133 -3.732686 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.827511D-01
MO Center= 1.7D-01, -1.1D+00, -9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.468789 1 O s 104 5.696564 4 C pz
132 5.428579 5 C py 336 -5.279564 12 C pz
45 5.213014 2 N py 43 -5.050671 2 N s
46 -5.019741 2 N pz 334 -5.035207 12 C px
161 -4.661433 6 C py 218 -3.839043 8 C px
Vector 92 Occ=0.000000D+00 E= 2.857739D-01
MO Center= -8.3D-02, -2.4D-02, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.615527 14 N s 220 -12.872501 8 C pz
307 11.578102 11 C pz 132 -8.490721 5 C py
131 -7.953180 5 C px 217 -7.990677 8 C s
162 -7.009938 6 C pz 159 -6.774796 6 C s
160 -6.136507 6 C px 72 5.906765 3 O s
Vector 93 Occ=0.000000D+00 E= 2.866372D-01
MO Center= 1.4D-01, 8.0D-02, 6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.008142 8 C s 131 20.776439 5 C px
220 18.829813 8 C pz 132 18.635134 5 C py
162 17.792797 6 C pz 104 -17.613304 4 C pz
160 17.333439 6 C px 130 -15.856839 5 C s
307 -15.797344 11 C pz 101 -15.019811 4 C s
Vector 94 Occ=0.000000D+00 E= 2.910808D-01
MO Center= 4.3D-01, 2.1D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.051268 2 N s 102 -8.745462 4 C px
219 7.943792 8 C py 161 -7.797215 6 C py
372 6.349575 14 N s 306 -6.148824 11 C py
14 -5.507653 1 O s 104 -5.411682 4 C pz
103 -5.270670 4 C py 335 5.014030 12 C py
Vector 95 Occ=0.000000D+00 E= 2.956235D-01
MO Center= -2.2D-01, 3.3D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.469108 11 C pz 103 -11.116801 4 C py
161 -8.926052 6 C py 220 -8.922451 8 C pz
372 8.258887 14 N s 217 -8.212542 8 C s
219 7.972832 8 C py 45 6.760612 2 N py
72 -6.782800 3 O s 104 6.050821 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.024849D-01
MO Center= 3.0D-02, -1.2D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.647928 2 N s 220 -10.266000 8 C pz
372 -8.844736 14 N s 102 -8.605290 4 C px
219 -8.498084 8 C py 306 7.583875 11 C py
275 -7.284673 10 C s 14 -6.903056 1 O s
104 -6.807656 4 C pz 307 -6.621348 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069441D-01
MO Center= -2.3D-01, -1.3D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.141113 5 C px 372 12.739900 14 N s
162 11.261613 6 C pz 307 10.992326 11 C pz
219 -9.527699 8 C py 217 8.512020 8 C s
130 -8.332767 5 C s 336 -8.123957 12 C pz
43 7.399349 2 N s 101 -6.914839 4 C s
Vector 98 Occ=0.000000D+00 E= 3.138745D-01
MO Center= 3.9D-01, -4.7D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.749410 8 C py 307 7.817525 11 C pz
372 7.673521 14 N s 161 -6.047929 6 C py
217 -5.561680 8 C s 306 -5.515825 11 C py
275 5.204912 10 C s 131 -5.038272 5 C px
159 -4.768981 6 C s 305 4.394523 11 C px
Vector 99 Occ=0.000000D+00 E= 3.246448D-01
MO Center= 3.5D-01, 1.2D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.415434 2 N s 104 -6.310179 4 C pz
162 5.417313 6 C pz 220 5.382993 8 C pz
372 -5.052854 14 N s 102 -4.531606 4 C px
130 -4.072674 5 C s 97 -3.877166 4 C s
307 -3.826238 11 C pz 459 -3.696598 18 H s
Vector 100 Occ=0.000000D+00 E= 3.303916D-01
MO Center= -5.5D-01, -6.2D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.864637 10 C s 219 10.862999 8 C py
307 -7.302584 11 C pz 162 -7.191181 6 C pz
336 7.180414 12 C pz 217 -6.213718 8 C s
220 6.096977 8 C pz 43 -5.876819 2 N s
160 -5.791099 6 C px 130 5.458646 5 C s
Vector 101 Occ=0.000000D+00 E= 3.356067D-01
MO Center= 2.8D-01, -4.7D-01, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.834710 8 C s 219 -17.798042 8 C py
103 14.851837 4 C py 43 -14.374738 2 N s
162 13.248741 6 C pz 131 12.027959 5 C px
160 11.927970 6 C px 130 -10.712247 5 C s
372 10.170199 14 N s 161 9.977357 6 C py
Vector 102 Occ=0.000000D+00 E= 3.401081D-01
MO Center= 4.2D-01, 3.2D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.464791 8 C s 104 10.087888 4 C pz
131 -9.882765 5 C px 162 -9.110777 6 C pz
219 9.055203 8 C py 372 7.649353 14 N s
220 -7.577575 8 C pz 130 7.115492 5 C s
132 -7.041616 5 C py 160 -6.868957 6 C px
Vector 103 Occ=0.000000D+00 E= 3.454289D-01
MO Center= -5.8D-01, -6.5D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.269548 14 N s 43 6.645209 2 N s
307 5.828188 11 C pz 401 -5.709004 15 O s
304 -3.817208 11 C s 159 -3.715496 6 C s
132 -3.490791 5 C py 306 -3.461987 11 C py
213 -3.395810 8 C s 374 3.364643 14 N py
Vector 104 Occ=0.000000D+00 E= 3.532783D-01
MO Center= -4.1D-01, -3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.837415 10 C s 220 8.098859 8 C pz
307 -7.923211 11 C pz 104 -7.247678 4 C pz
43 5.918729 2 N s 336 5.731644 12 C pz
133 4.253414 5 C pz 306 3.939420 11 C py
271 3.518717 10 C s 162 -3.447143 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.623531D-01
MO Center= -1.8D-01, -7.1D-02, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.786504 8 C pz 275 13.123071 10 C s
131 10.636858 5 C px 307 -10.669846 11 C pz
132 9.809149 5 C py 101 -9.518339 4 C s
130 -9.001656 5 C s 160 8.779169 6 C px
162 8.618518 6 C pz 217 7.582229 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687178D-01
MO Center= -1.2D-01, -1.8D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.777484 5 C px 217 10.037189 8 C s
220 7.768410 8 C pz 132 7.187400 5 C py
162 6.868704 6 C pz 101 -6.830324 4 C s
307 -6.480132 11 C pz 372 -6.448221 14 N s
103 6.228090 4 C py 130 -6.150862 5 C s
Vector 107 Occ=0.000000D+00 E= 3.718908D-01
MO Center= -2.0D-01, 1.0D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.530553 14 N s 336 4.443867 12 C pz
307 4.330586 11 C pz 46 4.181772 2 N pz
14 -4.119343 1 O s 132 -3.852174 5 C py
45 -3.790127 2 N py 217 -3.589337 8 C s
133 3.522743 5 C pz 72 3.380857 3 O s
Vector 108 Occ=0.000000D+00 E= 3.789455D-01
MO Center= 1.9D-01, 6.2D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.871148 12 C pz 131 -6.283706 5 C px
217 -6.143118 8 C s 103 -5.845632 4 C py
334 5.576477 12 C px 374 5.075566 14 N py
219 4.950751 8 C py 307 -4.681786 11 C pz
101 4.561141 4 C s 130 4.063547 5 C s
Vector 109 Occ=0.000000D+00 E= 3.813563D-01
MO Center= 6.0D-01, -2.4D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.472970 5 C px 220 14.093289 8 C pz
217 12.331665 8 C s 162 10.404686 6 C pz
132 10.059305 5 C py 306 -8.851966 11 C py
160 8.339248 6 C px 104 -8.222397 4 C pz
161 -8.196241 6 C py 101 -8.120333 4 C s
Vector 110 Occ=0.000000D+00 E= 3.853749D-01
MO Center= -4.5D-01, -2.3D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.602337 5 C px 220 8.837866 8 C pz
130 -8.783476 5 C s 217 8.533498 8 C s
336 -8.563826 12 C pz 162 8.416586 6 C pz
275 -8.397530 10 C s 160 7.833491 6 C px
218 -7.687225 8 C px 101 -7.105947 4 C s
Vector 111 Occ=0.000000D+00 E= 3.925771D-01
MO Center= 2.0D-02, -3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.341296 10 C s 217 -8.035086 8 C s
132 -7.400108 5 C py 219 7.352085 8 C py
305 5.111475 11 C px 162 -4.917406 6 C pz
159 -4.617650 6 C s 131 -4.540681 5 C px
130 4.415700 5 C s 307 4.258923 11 C pz
Vector 112 Occ=0.000000D+00 E= 3.943900D-01
MO Center= 2.0D-01, 1.1D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.000235 5 C s 220 -8.899862 8 C pz
161 -8.827653 6 C py 219 8.654351 8 C py
104 7.729029 4 C pz 101 7.318214 4 C s
162 -6.120077 6 C pz 43 -5.671292 2 N s
307 5.672701 11 C pz 372 -5.288837 14 N s
Vector 113 Occ=0.000000D+00 E= 3.966878D-01
MO Center= 2.7D-01, 3.8D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.075786 10 C s 219 9.157757 8 C py
220 9.124601 8 C pz 335 5.380043 12 C py
132 4.701914 5 C py 307 -4.690629 11 C pz
306 -4.011898 11 C py 305 3.735873 11 C px
130 -3.435918 5 C s 104 -3.409125 4 C pz
Vector 114 Occ=0.000000D+00 E= 4.017300D-01
MO Center= -2.5D-01, -1.9D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.685688 10 C s 220 10.520739 8 C pz
218 -9.178721 8 C px 335 -8.818620 12 C py
161 -8.111933 6 C py 130 -7.850918 5 C s
162 7.836359 6 C pz 334 -7.674767 12 C px
305 7.414151 11 C px 352 7.009921 13 H s
Vector 115 Occ=0.000000D+00 E= 4.159201D-01
MO Center= -6.8D-01, -3.1D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -16.084439 11 C pz 220 16.002355 8 C pz
103 12.500106 4 C py 217 12.149912 8 C s
130 -10.092427 5 C s 372 -10.000683 14 N s
104 -9.750862 4 C pz 162 9.627350 6 C pz
101 -9.202964 4 C s 160 8.838267 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181576D-01
MO Center= 2.3D-01, 8.8D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.637717 10 C s 335 5.542972 12 C py
336 -5.321807 12 C pz 133 -4.928848 5 C pz
104 4.841158 4 C pz 352 -4.242956 13 H s
305 4.071223 11 C px 155 3.497664 6 C s
271 3.418699 10 C s 449 3.334879 17 H s
Vector 117 Occ=0.000000D+00 E= 4.222934D-01
MO Center= -3.8D-01, -5.0D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.405129 6 C py 459 8.224546 18 H s
307 -8.179089 11 C pz 305 5.971757 11 C px
217 -5.911498 8 C s 14 5.218876 1 O s
306 5.222524 11 C py 46 -4.841984 2 N pz
45 4.764011 2 N py 162 -4.524675 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.237625D-01
MO Center= -6.9D-01, -6.1D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.767933 4 C py 220 7.325619 8 C pz
161 6.888517 6 C py 217 6.154365 8 C s
307 -5.771082 11 C pz 131 5.285931 5 C px
45 -5.230364 2 N py 372 -4.905293 14 N s
335 -4.876369 12 C py 459 4.681302 18 H s
Vector 119 Occ=0.000000D+00 E= 4.336486D-01
MO Center= -2.5D-01, -2.0D-01, 8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.723213 14 N py 217 7.194819 8 C s
104 -6.696143 4 C pz 133 6.441639 5 C pz
430 6.396380 16 O s 131 6.314280 5 C px
219 -6.083527 8 C py 401 -6.091654 15 O s
306 -6.021304 11 C py 449 -4.880591 17 H s
Vector 120 Occ=0.000000D+00 E= 4.388300D-01
MO Center= 2.4D-01, -3.3D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.129945 5 C py 220 8.250951 8 C pz
217 6.516607 8 C s 162 6.190110 6 C pz
449 5.968978 17 H s 160 5.413343 6 C px
336 -5.349392 12 C pz 161 -5.126566 6 C py
126 -4.874744 5 C s 102 4.796632 4 C px
Vector 121 Occ=0.000000D+00 E= 4.431382D-01
MO Center= -1.9D-01, 4.0D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -8.394626 12 C py 306 8.162129 11 C py
219 -6.546308 8 C py 46 5.939713 2 N pz
72 4.406678 3 O s 45 -4.290423 2 N py
372 -4.194850 14 N s 329 -3.987103 12 C s
275 -3.911404 10 C s 14 -3.789275 1 O s
Vector 122 Occ=0.000000D+00 E= 4.447047D-01
MO Center= -1.6D-01, 1.2D-01, -8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.111424 6 C pz 219 -10.051496 8 C py
132 9.971583 5 C py 131 9.004963 5 C px
217 7.047064 8 C s 220 6.671375 8 C pz
104 -6.541615 4 C pz 130 -6.094676 5 C s
305 -5.845960 11 C px 101 -5.387313 4 C s
Vector 123 Occ=0.000000D+00 E= 4.511973D-01
MO Center= 3.6D-02, -3.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.191766 4 C pz 220 -8.544876 8 C pz
133 -7.302542 5 C pz 372 -6.911397 14 N s
374 6.864055 14 N py 219 6.826733 8 C py
336 -6.493866 12 C pz 430 5.393164 16 O s
306 -5.230406 11 C py 335 5.184722 12 C py
Vector 124 Occ=0.000000D+00 E= 4.527621D-01
MO Center= -1.1D+00, -8.2D-02, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.190475 10 C s 218 8.905336 8 C px
220 -6.791160 8 C pz 160 -6.696112 6 C px
375 5.936406 14 N pz 305 -5.056981 11 C px
372 -5.031375 14 N s 130 4.812551 5 C s
307 -4.827062 11 C pz 430 4.668246 16 O s
Vector 125 Occ=0.000000D+00 E= 4.592688D-01
MO Center= -1.6D+00, -7.4D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.757760 8 C pz 307 -9.771907 11 C pz
217 7.074578 8 C s 159 6.934728 6 C s
188 -4.703915 7 O s 213 4.184180 8 C s
248 -4.169086 9 O py 131 4.053077 5 C px
132 3.920423 5 C py 499 -3.922548 22 H s
Vector 126 Occ=0.000000D+00 E= 4.643256D-01
MO Center= -6.1D-01, 4.5D-02, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.225029 2 N s 220 7.897620 8 C pz
162 -6.875549 6 C pz 307 -6.772882 11 C pz
14 -5.760402 1 O s 372 -5.524592 14 N s
102 4.880727 4 C px 131 -4.009750 5 C px
335 4.006336 12 C py 46 3.961879 2 N pz
Vector 127 Occ=0.000000D+00 E= 4.669348D-01
MO Center= 2.5D-01, -1.0D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.854285 8 C s 103 14.359263 4 C py
219 -12.861107 8 C py 131 12.202486 5 C px
220 10.533590 8 C pz 162 10.195721 6 C pz
130 -9.397375 5 C s 101 -8.448491 4 C s
159 8.448410 6 C s 45 -8.076724 2 N py
Vector 128 Occ=0.000000D+00 E= 4.740387D-01
MO Center= -9.2D-02, -4.1D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.100060 2 N s 131 10.056902 5 C px
162 8.545995 6 C pz 336 -7.411390 12 C pz
217 6.883553 8 C s 72 -5.802766 3 O s
449 -5.242638 17 H s 133 5.186247 5 C pz
219 -5.160744 8 C py 102 -4.780838 4 C px
Vector 129 Occ=0.000000D+00 E= 4.779455D-01
MO Center= -2.2D-01, 3.7D-03, -8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.381452 8 C pz 131 7.804172 5 C px
372 -7.625253 14 N s 217 6.406110 8 C s
43 6.332557 2 N s 101 -5.695821 4 C s
375 -5.445866 14 N pz 130 -4.948139 5 C s
103 4.769034 4 C py 300 4.512131 11 C s
Vector 130 Occ=0.000000D+00 E= 4.806389D-01
MO Center= 2.0D-01, 4.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 14.030883 8 C pz 104 -11.868870 4 C pz
131 10.836434 5 C px 307 -9.465573 11 C pz
217 9.108001 8 C s 372 8.057512 14 N s
130 -7.281254 5 C s 132 7.240491 5 C py
101 -7.094821 4 C s 162 7.075249 6 C pz
Vector 131 Occ=0.000000D+00 E= 4.859906D-01
MO Center= -4.7D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.750303 14 N s 43 8.065585 2 N s
430 -6.150042 16 O s 161 5.664831 6 C py
307 4.876046 11 C pz 220 -4.794181 8 C pz
219 -4.281139 8 C py 335 4.157924 12 C py
459 4.064244 18 H s 218 -3.908732 8 C px
Vector 132 Occ=0.000000D+00 E= 4.932158D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.745243 6 C px 131 14.654395 5 C px
217 13.676308 8 C s 220 12.225317 8 C pz
132 11.847617 5 C py 101 -10.450638 4 C s
133 9.997954 5 C pz 130 -9.589528 5 C s
162 9.599387 6 C pz 334 -9.584399 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992690D-01
MO Center= -7.2D-01, -1.9D-01, -8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.331703 14 N s 162 -9.040149 6 C pz
220 -8.851685 8 C pz 217 -8.382035 8 C s
218 8.094712 8 C px 188 7.545158 7 O s
307 7.230614 11 C pz 132 -6.856387 5 C py
160 -6.767662 6 C px 401 -6.739487 15 O s
Vector 134 Occ=0.000000D+00 E= 5.044258D-01
MO Center= -2.2D-02, 1.4D-02, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.909279 14 N s 43 12.822887 2 N s
217 -10.359277 8 C s 131 -9.509605 5 C px
103 -9.322002 4 C py 160 -9.281825 6 C px
72 -7.916848 3 O s 130 7.184741 5 C s
132 -7.139822 5 C py 430 -7.104658 16 O s
center of mass
--------------
x = -0.11095338 y = -0.07624298 z = 0.03576367
moments of inertia (a.u.)
------------------
4229.724977322492 -838.227098913542 -1137.766244802850
-838.227098913542 4202.318563647835 -245.133071702397
-1137.766244802850 -245.133071702397 2944.286745705947
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.091235 7.727179 7.727179 -15.363123
1 0 1 0 -0.973840 8.740055 8.740055 -18.453949
1 0 0 1 -0.611736 -1.597478 -1.597478 2.583221
2 2 0 0 -83.593007 -415.396469 -415.396469 747.199931
2 1 1 0 -8.180838 -222.909835 -222.909835 437.638832
2 1 0 1 -9.439523 -290.569011 -290.569011 571.698499
2 0 2 0 -73.966628 -444.321169 -444.321169 814.675711
2 0 1 1 3.327325 -70.589934 -70.589934 144.507192
2 0 0 2 -90.547048 -754.325833 -754.325833 1418.104619
Line search:
step= 1.00 grad=-4.3D-06 hess= 2.3D-06 energy= -831.899549 mode=accept
new step= 1.00 predicted energy= -831.899549
--------
Step 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.29497787 0.38216396 3.04350291
2 N 7.0000 1.87827845 0.98517906 2.05213564
3 O 8.0000 2.31365162 2.08865013 1.71364532
4 C 6.0000 0.82345034 0.36335142 1.24450879
5 C 6.0000 0.31463487 -0.85938672 1.64437676
6 C 6.0000 -0.90184010 -1.38003284 0.99179524
7 O 8.0000 -2.16855331 -0.98121867 1.70384754
8 C 6.0000 -0.91341850 -0.97401264 -0.43568867
9 O 8.0000 -1.63818218 -1.76539036 -1.30355685
10 C 6.0000 -0.87834454 -2.75951496 -1.98553770
11 C 6.0000 -0.37019463 0.25369564 -0.79327365
12 C 6.0000 0.43935112 1.01099679 0.06896407
13 H 1.0000 0.79335430 1.98751409 -0.19997468
14 N 7.0000 -0.59802111 0.81809942 -2.12251167
15 O 8.0000 -0.73607244 2.03950697 -2.21314193
16 O 8.0000 -0.63048488 0.06449609 -3.09501228
17 H 1.0000 0.74881844 -1.38081466 2.48073927
18 H 1.0000 -0.97253580 -2.46475474 1.07093590
19 H 1.0000 -2.12201743 -0.02449682 1.80048836
20 H 1.0000 -1.58414570 -3.32853047 -2.58994040
21 H 1.0000 -0.38907414 -3.43289894 -1.27485568
22 H 1.0000 -0.13054107 -2.30062309 -2.63292577
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.9732375679
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.3631232258 -18.4539494573 2.5832205622
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.68803E-07
Largest S eigenvalue : 6.10749E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.69D-07 1.52D-06 2.20D-06 5.59D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3156.0
Time prior to 1st pass: 3156.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995492819 -1.86D+03 1.78D-06 1.34D-07 3165.7
d= 0,ls=0.0,diis 2 -831.8995492064 7.55D-08 4.40D-06 8.07D-07 3175.5
Total DFT energy = -831.899549206380
One electron energy = -3196.607024619259
Coulomb energy = 1441.842978446783
Exchange-Corr. energy = -106.108740601807
Nuclear repulsion energy = 1028.973237567903
Numeric. integr. density = 112.000045908640
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004188D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565190 5 C s 118 0.452642 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108086D+00
MO Center= -6.4D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389686 14 N s 422 0.269595 16 O s
393 0.265775 15 O s 368 0.164201 14 N s
426 0.158376 16 O s 397 0.152264 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101940D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390554 2 N s 6 0.268544 1 O s
64 0.266624 3 O s 10 0.157789 1 O s
68 0.155721 3 O s 39 0.150494 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397419D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.436583 9 O s 242 0.275558 9 O s
393 -0.184529 15 O s 422 0.161620 16 O s
Vector 19 Occ=2.000000D+00 E=-9.306904D-01
MO Center= -8.3D-01, 3.1D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.321100 16 O s 393 0.309266 15 O s
238 0.243764 9 O s 426 -0.230307 16 O s
397 0.217591 15 O s 366 0.164103 14 N py
242 0.161364 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265876D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356843 1 O s 64 -0.358147 3 O s
10 0.264173 1 O s 68 -0.265048 3 O s
37 -0.164020 2 N py
Vector 21 Occ=2.000000D+00 E=-8.706319D-01
MO Center= -1.9D+00, -8.9D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503007 7 O s 184 0.348188 7 O s
176 -0.170739 7 O s 151 0.168287 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489633D-01
MO Center= 1.0D-01, 1.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251676 11 C s 93 0.241071 4 C s
325 0.212307 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938497D-01
MO Center= 3.3D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248879 4 C s 296 -0.242258 11 C s
372 0.157192 14 N s
Vector 24 Occ=2.000000D+00 E=-6.437931D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267532 6 C s 209 0.203944 8 C s
122 0.161448 5 C s
Vector 25 Occ=2.000000D+00 E=-6.001247D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352251 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759097D-01
MO Center= 8.9D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286888 12 C s 364 -0.221220 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362659D-01
MO Center= 3.9D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.212055 5 C s 209 0.206662 8 C s
267 0.198832 10 C s 35 0.194800 2 N s
238 -0.163714 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008434D-01
MO Center= -4.7D-01, -4.2D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249247 6 C s 325 0.171906 12 C s
Vector 29 Occ=2.000000D+00 E=-4.588572D-01
MO Center= 5.5D-02, 4.4D-01, -8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217113 16 O s 422 0.200215 16 O s
364 -0.195391 14 N s 397 0.168629 15 O s
393 0.159308 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449538D-01
MO Center= 9.1D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191142 1 O s 68 0.181122 3 O s
6 0.174548 1 O s 64 0.164838 3 O s
35 -0.161461 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171588D-01
MO Center= -5.6D-01, 3.2D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272396 14 N px 361 0.179307 14 N px
220 0.173137 8 C pz 369 0.172257 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088220D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229598 2 N px 38 -0.192499 2 N pz
32 0.150697 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041479D-01
MO Center= -4.4D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143106 9 O pz 240 0.139021 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016302D-01
MO Center= -8.7D-03, 1.0D+00, -1.2D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215935 15 O s 366 0.197300 14 N py
395 -0.185285 15 O py 426 0.183072 16 O s
393 -0.179430 15 O s 425 -0.157828 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930320D-01
MO Center= 1.4D+00, 9.5D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224961 1 O s 68 -0.197640 3 O s
6 0.180051 1 O s 9 0.162785 1 O pz
37 0.158869 2 N py 64 -0.157349 3 O s
38 -0.153873 2 N pz 66 -0.154325 3 O py
Vector 36 Occ=2.000000D+00 E=-3.816189D-01
MO Center= 3.5D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188708 4 C s
Vector 37 Occ=2.000000D+00 E=-3.677486D-01
MO Center= -1.1D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211638 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552802D-01
MO Center= -5.3D-01, -1.2D+00, -4.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160338 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494425D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.189964 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.190725D-01
MO Center= -3.7D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.146736 10 C py 497 0.134342 22 H s
Vector 41 Occ=2.000000D+00 E=-3.073359D-01
MO Center= -8.6D-01, -1.3D+00, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182596 6 C py 181 0.160315 7 O px
Vector 42 Occ=2.000000D+00 E=-3.018486D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147153 12 C py 209 0.134041 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628545D-01
MO Center= -6.6D-02, -6.1D-01, 8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167166 17 H s 125 0.155102 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.442979D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243068 9 O px 243 0.213084 9 O px
235 0.167708 9 O px 268 -0.159684 10 C px
477 0.158042 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354474D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178985 7 O py 184 -0.175615 7 O s
457 0.153610 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172758D-01
MO Center= -3.6D-01, 6.4D-02, 2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144032 12 C px
Vector 47 Occ=2.000000D+00 E=-2.021635D-01
MO Center= -5.4D-01, 6.5D-01, -2.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.221608 15 O px 398 0.199880 15 O px
425 0.177429 16 O pz 423 -0.162498 16 O px
396 0.161447 15 O pz 429 0.156416 16 O pz
390 0.152918 15 O px 400 0.150183 15 O pz
Vector 48 Occ=2.000000D+00 E=-1.976295D-01
MO Center= -3.6D-01, 7.8D-01, -1.8D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.247513 16 O px 372 0.235608 14 N s
427 -0.226126 16 O px 394 0.211227 15 O px
398 0.193939 15 O px 307 0.186588 11 C pz
419 -0.170453 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948630D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237517 3 O px 69 0.217103 3 O px
7 -0.202881 1 O px 11 -0.185346 1 O px
9 0.182500 1 O pz 13 0.164572 1 O pz
61 0.163407 3 O px 67 -0.163737 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923071D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187171 3 O pz 7 0.182592 1 O px
71 0.179464 3 O pz 11 0.164814 1 O px
43 0.164005 2 N s 65 0.159672 3 O px
396 0.154956 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795281D-01
MO Center= -6.3D-01, 4.1D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.245132 16 O py 396 0.241397 15 O pz
400 0.227887 15 O pz 428 0.220351 16 O py
420 0.171724 16 O py 392 0.166858 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.750339D-01
MO Center= -1.2D+00, -7.4D-01, -4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.190185 8 C py 162 0.184986 6 C pz
183 0.184670 7 O pz 187 0.173494 7 O pz
241 0.157906 9 O pz 181 0.150410 7 O px
Vector 53 Occ=2.000000D+00 E=-1.716567D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.260332 1 O py 67 -0.257091 3 O pz
12 0.236193 1 O py 71 -0.235925 3 O pz
4 0.181996 1 O py 131 -0.181829 5 C px
63 -0.178867 3 O pz 7 0.176592 1 O px
11 0.170679 1 O px 65 -0.162023 3 O px
Vector 54 Occ=2.000000D+00 E=-1.442307D-01
MO Center= -1.4D+00, -1.2D+00, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.249077 7 O pz 187 0.243988 7 O pz
241 -0.200674 9 O pz 245 -0.199917 9 O pz
179 0.173553 7 O pz 244 0.150187 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310701D-01
MO Center= -1.3D-01, -4.7D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180375 11 C px
Vector 56 Occ=2.000000D+00 E=-4.952013D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.181912 8 C px 330 -0.182333 12 C px
214 0.181136 8 C px 326 -0.176799 12 C px
219 -0.155095 8 C py
Vector 57 Occ=0.000000D+00 E= 3.324634D-02
MO Center= 1.5D+00, 9.1D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.281420 8 C pz 40 -0.250869 2 N px
161 0.232884 6 C py 36 -0.215664 2 N px
42 0.204100 2 N pz 38 0.174099 2 N pz
162 0.168863 6 C pz 69 0.167711 3 O px
307 -0.165095 11 C pz 11 0.163476 1 O px
Vector 58 Occ=0.000000D+00 E= 3.631210D-02
MO Center= -4.5D-01, 5.4D-01, -1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.364584 14 N px 365 0.311578 14 N px
275 0.296449 10 C s 427 -0.243670 16 O px
398 -0.240740 15 O px 372 -0.237795 14 N s
271 0.227824 10 C s 423 -0.214400 16 O px
394 -0.212208 15 O px 499 -0.210188 22 H s
Vector 59 Occ=0.000000D+00 E= 8.273127D-02
MO Center= -6.7D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.291030 10 C s 479 -2.055962 20 H s
220 1.733987 8 C pz 489 -1.681582 21 H s
219 1.317631 8 C py 499 -1.280147 22 H s
161 -1.146127 6 C py 459 -1.110652 18 H s
271 0.909376 10 C s 246 -0.842120 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034280D-01
MO Center= -3.1D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.815576 17 H s 133 -2.757027 5 C pz
479 -2.400236 20 H s 459 2.274744 18 H s
131 -2.149408 5 C px 275 1.992037 10 C s
161 1.804078 6 C py 102 1.791095 4 C px
217 -1.489831 8 C s 43 -1.407465 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103755D-01
MO Center= -1.3D+00, -3.4D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.987169 13 H s 161 2.816409 6 C py
459 2.364163 18 H s 335 2.319782 12 C py
479 -2.230969 20 H s 489 2.127149 21 H s
469 -1.828006 19 H s 133 -1.274540 5 C pz
449 1.187271 17 H s 131 -1.049955 5 C px
Vector 62 Occ=0.000000D+00 E= 1.166000D-01
MO Center= -3.6D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.412275 10 C s 459 3.752500 18 H s
479 3.433341 20 H s 499 -3.428034 22 H s
219 3.095348 8 C py 335 3.029547 12 C py
352 -3.037092 13 H s 217 -2.633373 8 C s
489 -2.450107 21 H s 103 -2.075100 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281035D-01
MO Center= -4.5D-01, 2.1D-01, 3.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.363132 13 H s 335 -3.296620 12 C py
275 2.975228 10 C s 220 2.895224 8 C pz
479 2.564311 20 H s 307 -2.417663 11 C pz
449 2.303946 17 H s 489 -2.249338 21 H s
469 -2.015883 19 H s 333 -1.890861 12 C s
Vector 64 Occ=0.000000D+00 E= 1.299937D-01
MO Center= 6.0D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.575818 17 H s 133 -5.349972 5 C pz
459 -4.772110 18 H s 131 -4.500346 5 C px
352 -4.353582 13 H s 161 -4.189251 6 C py
335 3.720938 12 C py 219 2.846357 8 C py
132 2.090553 5 C py 104 2.018227 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.378985D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.669878 18 H s 499 3.226790 22 H s
489 -2.767765 21 H s 161 2.337508 6 C py
352 -2.335606 13 H s 335 1.650446 12 C py
278 1.188916 10 C pz 449 -1.147690 17 H s
131 0.994883 5 C px 104 -0.882355 4 C pz
Vector 66 Occ=0.000000D+00 E= 1.413144D-01
MO Center= -2.9D-01, -8.3D-01, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.760244 18 H s 161 2.997839 6 C py
104 -2.237597 4 C pz 499 2.245459 22 H s
307 -1.960617 11 C pz 489 -1.652198 21 H s
372 -1.533226 14 N s 479 -1.526541 20 H s
219 -1.383504 8 C py 275 1.370059 10 C s
Vector 67 Occ=0.000000D+00 E= 1.474928D-01
MO Center= -7.7D-02, -2.0D+00, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.045722 18 H s 219 4.828060 8 C py
43 -3.946481 2 N s 275 3.647983 10 C s
104 3.134018 4 C pz 217 -3.145429 8 C s
130 3.092321 5 C s 131 -3.020311 5 C px
489 2.997738 21 H s 277 2.968687 10 C py
Vector 68 Occ=0.000000D+00 E= 1.631032D-01
MO Center= 3.3D-01, 1.0D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.657360 2 N s 459 -4.756748 18 H s
102 -4.451606 4 C px 104 -4.220739 4 C pz
161 -3.856425 6 C py 449 3.525533 17 H s
307 -3.465464 11 C pz 489 2.960823 21 H s
499 -2.206652 22 H s 372 -2.164571 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800243D-01
MO Center= -2.6D-01, -1.8D+00, 4.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.748277 18 H s 449 3.478925 17 H s
160 -3.393561 6 C px 131 -3.100582 5 C px
133 -2.371227 5 C pz 372 -2.362623 14 N s
307 -2.322521 11 C pz 103 -1.934872 4 C py
335 1.843160 12 C py 499 1.821791 22 H s
Vector 70 Occ=0.000000D+00 E= 1.810031D-01
MO Center= 5.3D-02, -8.4D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.464089 6 C py 372 -3.883699 14 N s
307 -3.520278 11 C pz 479 3.515089 20 H s
489 -3.234503 21 H s 459 3.023277 18 H s
276 2.650141 10 C px 306 2.098159 11 C py
430 2.054407 16 O s 275 1.902481 10 C s
Vector 71 Occ=0.000000D+00 E= 1.869520D-01
MO Center= -7.7D-02, 1.3D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.004520 11 C pz 372 5.705798 14 N s
217 -4.545403 8 C s 459 -4.404864 18 H s
161 -4.230153 6 C py 103 -3.840159 4 C py
352 3.651840 13 H s 304 -3.263718 11 C s
159 -2.966980 6 C s 219 2.814926 8 C py
Vector 72 Occ=0.000000D+00 E= 1.902503D-01
MO Center= -3.1D-01, -1.2D+00, 6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.702777 10 C s 161 -5.663165 6 C py
459 -5.057854 18 H s 220 4.970549 8 C pz
219 3.948451 8 C py 278 2.690862 10 C pz
132 2.471507 5 C py 130 -2.362062 5 C s
306 -2.351492 11 C py 102 -2.237939 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979932D-01
MO Center= -7.7D-01, 5.2D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.833809 2 N s 220 -4.982999 8 C pz
275 -4.904389 10 C s 307 4.164715 11 C pz
372 4.035853 14 N s 103 -2.721489 4 C py
217 -2.726176 8 C s 102 -2.667216 4 C px
72 -2.613725 3 O s 159 -2.420265 6 C s
Vector 74 Occ=0.000000D+00 E= 2.005668D-01
MO Center= -9.1D-01, -4.8D-01, -7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.783570 8 C pz 275 7.016316 10 C s
131 3.816309 5 C px 277 3.630710 10 C py
459 -3.601171 18 H s 219 3.250700 8 C py
499 -2.950109 22 H s 162 2.903245 6 C pz
489 2.772649 21 H s 430 -2.488649 16 O s
Vector 75 Occ=0.000000D+00 E= 2.008745D-01
MO Center= -2.6D-01, -2.7D+00, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.223224 10 C s 161 -6.755003 6 C py
459 -5.377071 18 H s 43 5.259758 2 N s
219 5.172127 8 C py 103 -3.962812 4 C py
102 -3.689839 4 C px 489 -3.635340 21 H s
130 3.526476 5 C s 217 -3.506930 8 C s
Vector 76 Occ=0.000000D+00 E= 2.101218D-01
MO Center= -5.0D-01, -1.4D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.836068 6 C pz 217 6.623203 8 C s
131 4.477527 5 C px 459 -4.478271 18 H s
275 -4.201924 10 C s 306 -3.735833 11 C py
159 3.562404 6 C s 336 -2.846972 12 C pz
102 -2.758255 4 C px 161 -2.752851 6 C py
Vector 77 Occ=0.000000D+00 E= 2.148394D-01
MO Center= -5.0D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.019742 10 C s 372 -6.630016 14 N s
307 -6.192914 11 C pz 479 -4.791208 20 H s
161 4.651323 6 C py 220 4.538523 8 C pz
132 4.094612 5 C py 401 4.091509 15 O s
217 3.882260 8 C s 101 -3.674006 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196576D-01
MO Center= -2.4D-02, -7.9D-02, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.580565 10 C s 401 -4.474682 15 O s
132 3.548792 5 C py 499 -3.446768 22 H s
334 -3.276487 12 C px 102 2.968068 4 C px
305 2.893006 11 C px 374 2.741942 14 N py
489 -2.744202 21 H s 372 2.691265 14 N s
Vector 79 Occ=0.000000D+00 E= 2.213016D-01
MO Center= -5.6D-01, -4.8D-01, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.649281 14 N s 43 7.037580 2 N s
307 -6.806813 11 C pz 104 -6.625461 4 C pz
219 5.610556 8 C py 160 5.338099 6 C px
220 4.755553 8 C pz 336 3.424582 12 C pz
133 3.353801 5 C pz 275 3.232260 10 C s
Vector 80 Occ=0.000000D+00 E= 2.288070D-01
MO Center= 3.2D-01, -7.3D-01, 4.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.819614 8 C py 275 10.529433 10 C s
217 -9.893305 8 C s 131 -7.867941 5 C px
335 7.677340 12 C py 103 -6.676411 4 C py
162 -6.636758 6 C pz 305 6.330499 11 C px
133 -5.560318 5 C pz 352 -5.523933 13 H s
Vector 81 Occ=0.000000D+00 E= 2.335259D-01
MO Center= 2.0D-01, -7.5D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.157573 10 C s 217 -7.968116 8 C s
132 -7.328179 5 C py 220 -6.691272 8 C pz
131 -6.038139 5 C px 104 5.994569 4 C pz
219 5.680746 8 C py 130 5.311936 5 C s
159 -5.167420 6 C s 14 4.923902 1 O s
Vector 82 Occ=0.000000D+00 E= 2.395824D-01
MO Center= 2.4D-01, 3.1D-01, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.329196 2 N s 220 6.054424 8 C pz
102 -5.897608 4 C px 131 5.751709 5 C px
161 4.117640 6 C py 101 -3.822323 4 C s
72 -3.698474 3 O s 14 -3.656034 1 O s
104 -3.593191 4 C pz 218 3.310194 8 C px
Vector 83 Occ=0.000000D+00 E= 2.410458D-01
MO Center= 2.5D-02, 5.0D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.199503 12 C py 352 -8.090785 13 H s
43 6.716834 2 N s 218 5.722683 8 C px
161 3.635292 6 C py 275 -3.513840 10 C s
305 -3.480991 11 C px 499 3.452736 22 H s
334 3.298216 12 C px 306 -3.162632 11 C py
Vector 84 Occ=0.000000D+00 E= 2.443356D-01
MO Center= -1.4D-01, -1.0D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.674682 10 C s 449 6.444218 17 H s
459 -5.759965 18 H s 217 -5.628010 8 C s
161 -4.784773 6 C py 103 -4.454886 4 C py
306 4.200484 11 C py 133 -4.048683 5 C pz
131 -3.803292 5 C px 219 3.812403 8 C py
Vector 85 Occ=0.000000D+00 E= 2.515830D-01
MO Center= -8.1D-01, -7.4D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.163772 6 C pz 160 7.372416 6 C px
130 -6.605424 5 C s 335 -5.586798 12 C py
103 5.171663 4 C py 430 5.043468 16 O s
219 -4.895663 8 C py 217 4.687702 8 C s
218 -4.608421 8 C px 131 4.505300 5 C px
Vector 86 Occ=0.000000D+00 E= 2.526189D-01
MO Center= 1.5D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.861979 5 C pz 449 -10.025920 17 H s
459 8.639536 18 H s 43 6.647519 2 N s
161 6.324862 6 C py 131 6.032889 5 C px
104 -5.881354 4 C pz 275 5.707750 10 C s
220 3.191375 8 C pz 336 2.844136 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586889D-01
MO Center= 7.4D-02, -3.9D-01, 8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.927474 6 C pz 131 10.374892 5 C px
220 9.661923 8 C pz 217 9.057302 8 C s
130 -6.778667 5 C s 159 6.774135 6 C s
459 -6.155065 18 H s 101 -6.086392 4 C s
104 -6.115169 4 C pz 103 6.054725 4 C py
Vector 88 Occ=0.000000D+00 E= 2.677773D-01
MO Center= -3.5D-01, 9.3D-02, 6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.042470 5 C px 305 -9.473174 11 C px
102 -7.709392 4 C px 162 6.996168 6 C pz
132 6.051591 5 C py 372 -5.925276 14 N s
217 4.913835 8 C s 334 4.346094 12 C px
101 -4.228378 4 C s 219 -4.074495 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683806D-01
MO Center= -3.8D-01, -8.1D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.597668 14 N s 160 8.118180 6 C px
162 7.304430 6 C pz 130 -6.168053 5 C s
218 -5.976897 8 C px 430 -5.956452 16 O s
489 -5.909914 21 H s 459 5.383541 18 H s
217 5.193276 8 C s 307 4.722772 11 C pz
Vector 90 Occ=0.000000D+00 E= 2.772255D-01
MO Center= -2.2D-01, -4.5D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.605592 6 C pz 336 -7.912676 12 C pz
131 7.481298 5 C px 217 5.699347 8 C s
307 5.443190 11 C pz 132 4.504232 5 C py
219 -4.132394 8 C py 102 -4.004571 4 C px
352 -3.968187 13 H s 133 -3.735805 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.827416D-01
MO Center= 1.7D-01, -1.1D+00, -9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.461430 1 O s 104 5.705708 4 C pz
132 5.411007 5 C py 336 -5.276458 12 C pz
45 5.207874 2 N py 43 -5.043915 2 N s
46 -5.015375 2 N pz 334 -5.021467 12 C px
161 -4.668943 6 C py 218 -3.827683 8 C px
Vector 92 Occ=0.000000D+00 E= 2.857737D-01
MO Center= -8.3D-02, -2.5D-02, -4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.626486 14 N s 220 -12.884544 8 C pz
307 11.587422 11 C pz 132 -8.500616 5 C py
217 -8.011885 8 C s 131 -7.970924 5 C px
162 -7.030671 6 C pz 159 -6.785249 6 C s
160 -6.147665 6 C px 72 5.903822 3 O s
Vector 93 Occ=0.000000D+00 E= 2.866403D-01
MO Center= 1.4D-01, 8.1D-02, 6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.000889 8 C s 131 20.771415 5 C px
220 18.820284 8 C pz 132 18.635917 5 C py
162 17.786330 6 C pz 104 -17.609515 4 C pz
160 17.329296 6 C px 130 -15.852765 5 C s
307 -15.788668 11 C pz 101 -15.015172 4 C s
Vector 94 Occ=0.000000D+00 E= 2.910949D-01
MO Center= 4.3D-01, 2.1D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.045363 2 N s 102 -8.742261 4 C px
219 7.945704 8 C py 161 -7.780711 6 C py
372 6.319389 14 N s 306 -6.141229 11 C py
14 -5.515200 1 O s 104 -5.415392 4 C pz
103 -5.262470 4 C py 335 5.013589 12 C py
Vector 95 Occ=0.000000D+00 E= 2.956163D-01
MO Center= -2.2D-01, 3.3D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.469179 11 C pz 103 -11.126771 4 C py
161 -8.936792 6 C py 220 -8.918726 8 C pz
372 8.264395 14 N s 217 -8.217961 8 C s
219 7.989905 8 C py 45 6.761578 2 N py
72 -6.786023 3 O s 104 6.051541 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.024815D-01
MO Center= 3.0D-02, -1.2D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.648897 2 N s 220 -10.269827 8 C pz
372 -8.842397 14 N s 102 -8.604886 4 C px
219 -8.501165 8 C py 306 7.583903 11 C py
275 -7.288660 10 C s 14 -6.901714 1 O s
104 -6.805239 4 C pz 307 -6.616075 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069380D-01
MO Center= -2.3D-01, -1.3D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.138989 5 C px 372 12.741721 14 N s
162 11.256726 6 C pz 307 10.997555 11 C pz
219 -9.517962 8 C py 217 8.504767 8 C s
130 -8.327895 5 C s 336 -8.124835 12 C pz
43 7.408456 2 N s 101 -6.910960 4 C s
Vector 98 Occ=0.000000D+00 E= 3.138745D-01
MO Center= 3.9D-01, -4.7D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.746089 8 C py 307 7.812661 11 C pz
372 7.671747 14 N s 161 -6.043896 6 C py
217 -5.558790 8 C s 306 -5.515843 11 C py
275 5.203589 10 C s 131 -5.036417 5 C px
159 -4.767547 6 C s 305 4.395175 11 C px
Vector 99 Occ=0.000000D+00 E= 3.246514D-01
MO Center= 3.5D-01, 1.2D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.406291 2 N s 104 -6.315075 4 C pz
162 5.423876 6 C pz 220 5.393316 8 C pz
372 -5.057769 14 N s 102 -4.528637 4 C px
130 -4.077960 5 C s 97 -3.875139 4 C s
307 -3.833772 11 C pz 459 -3.696652 18 H s
Vector 100 Occ=0.000000D+00 E= 3.303899D-01
MO Center= -5.5D-01, -6.2D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.868838 10 C s 219 10.876907 8 C py
307 -7.309515 11 C pz 162 -7.205915 6 C pz
336 7.188745 12 C pz 217 -6.230718 8 C s
220 6.090025 8 C pz 43 -5.869216 2 N s
160 -5.801848 6 C px 130 5.469731 5 C s
Vector 101 Occ=0.000000D+00 E= 3.356068D-01
MO Center= 2.8D-01, -4.7D-01, 6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.829538 8 C s 219 -17.790084 8 C py
103 14.852229 4 C py 43 -14.378520 2 N s
162 13.242639 6 C pz 131 12.025303 5 C px
160 11.921412 6 C px 130 -10.710767 5 C s
372 10.181530 14 N s 161 9.976143 6 C py
Vector 102 Occ=0.000000D+00 E= 3.401061D-01
MO Center= 4.2D-01, 3.2D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.467049 8 C s 104 10.078088 4 C pz
131 -9.881273 5 C px 162 -9.110349 6 C pz
219 9.054502 8 C py 372 7.653873 14 N s
220 -7.570186 8 C pz 130 7.111899 5 C s
132 -7.038428 5 C py 160 -6.867495 6 C px
Vector 103 Occ=0.000000D+00 E= 3.454167D-01
MO Center= -5.8D-01, -6.5D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.263201 14 N s 43 6.654160 2 N s
307 5.831111 11 C pz 401 -5.710456 15 O s
304 -3.818810 11 C s 159 -3.720157 6 C s
132 -3.496303 5 C py 306 -3.462119 11 C py
213 -3.396985 8 C s 374 3.368485 14 N py
Vector 104 Occ=0.000000D+00 E= 3.532696D-01
MO Center= -4.1D-01, -3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.841476 10 C s 220 8.109505 8 C pz
307 -7.926520 11 C pz 104 -7.255243 4 C pz
43 5.928782 2 N s 336 5.731744 12 C pz
133 4.253123 5 C pz 306 3.935316 11 C py
271 3.517023 10 C s 162 -3.441149 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.623456D-01
MO Center= -1.8D-01, -7.1D-02, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.789917 8 C pz 275 13.118640 10 C s
131 10.643001 5 C px 307 -10.672810 11 C pz
132 9.813898 5 C py 101 -9.522183 4 C s
130 -9.006813 5 C s 160 8.783232 6 C px
162 8.625692 6 C pz 217 7.588140 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687127D-01
MO Center= -1.2D-01, -1.8D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.770671 5 C px 217 10.031684 8 C s
220 7.760091 8 C pz 132 7.180591 5 C py
162 6.863734 6 C pz 101 -6.827114 4 C s
307 -6.477237 11 C pz 372 -6.443057 14 N s
103 6.227728 4 C py 130 -6.148521 5 C s
Vector 107 Occ=0.000000D+00 E= 3.718874D-01
MO Center= -2.1D-01, 1.0D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.528566 14 N s 336 4.449212 12 C pz
307 4.320413 11 C pz 46 4.183376 2 N pz
14 -4.119856 1 O s 132 -3.842743 5 C py
45 -3.789634 2 N py 217 -3.583377 8 C s
133 3.527463 5 C pz 72 3.380517 3 O s
Vector 108 Occ=0.000000D+00 E= 3.789418D-01
MO Center= 1.9D-01, 6.3D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.871163 12 C pz 131 -6.251446 5 C px
217 -6.118993 8 C s 103 -5.838570 4 C py
334 5.575728 12 C px 374 5.086408 14 N py
219 4.958166 8 C py 307 -4.687464 11 C pz
101 4.549274 4 C s 130 4.053960 5 C s
Vector 109 Occ=0.000000D+00 E= 3.813584D-01
MO Center= 6.0D-01, -2.4D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.501883 5 C px 220 14.115506 8 C pz
217 12.362645 8 C s 162 10.426177 6 C pz
132 10.070786 5 C py 306 -8.856282 11 C py
160 8.352076 6 C px 104 -8.220417 4 C pz
161 -8.191872 6 C py 101 -8.141373 4 C s
Vector 110 Occ=0.000000D+00 E= 3.853692D-01
MO Center= -4.5D-01, -2.3D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.585725 5 C px 220 8.820550 8 C pz
130 -8.775004 5 C s 217 8.520929 8 C s
336 -8.558484 12 C pz 162 8.406185 6 C pz
275 -8.405223 10 C s 160 7.824228 6 C px
218 -7.681259 8 C px 101 -7.097497 4 C s
Vector 111 Occ=0.000000D+00 E= 3.925795D-01
MO Center= 1.8D-02, -3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.365628 10 C s 217 -8.031852 8 C s
132 -7.388389 5 C py 219 7.369160 8 C py
305 5.125890 11 C px 162 -4.907229 6 C pz
159 -4.614271 6 C s 131 -4.529358 5 C px
130 4.412384 5 C s 307 4.264259 11 C pz
Vector 112 Occ=0.000000D+00 E= 3.943883D-01
MO Center= 2.0D-01, 1.1D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.979924 5 C s 161 -8.839484 6 C py
220 -8.878773 8 C pz 219 8.632332 8 C py
104 7.721476 4 C pz 101 7.302134 4 C s
162 -6.099392 6 C pz 43 -5.662612 2 N s
307 5.668750 11 C pz 372 -5.288186 14 N s
Vector 113 Occ=0.000000D+00 E= 3.966870D-01
MO Center= 2.7D-01, 3.8D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.074463 10 C s 219 9.165341 8 C py
220 9.114008 8 C pz 335 5.377342 12 C py
132 4.698581 5 C py 307 -4.681340 11 C pz
306 -4.012130 11 C py 305 3.742422 11 C px
130 -3.428592 5 C s 104 -3.397872 4 C pz
Vector 114 Occ=0.000000D+00 E= 4.017129D-01
MO Center= -2.5D-01, -1.9D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.672125 10 C s 220 10.534822 8 C pz
218 -9.179875 8 C px 335 -8.818281 12 C py
161 -8.112403 6 C py 130 -7.863877 5 C s
162 7.847601 6 C pz 334 -7.678551 12 C px
305 7.408661 11 C px 352 7.011305 13 H s
Vector 115 Occ=0.000000D+00 E= 4.159172D-01
MO Center= -6.9D-01, -3.1D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.000043 8 C pz 307 -16.077532 11 C pz
103 12.496020 4 C py 217 12.144554 8 C s
130 -10.091795 5 C s 372 -10.000216 14 N s
104 -9.739566 4 C pz 162 9.627396 6 C pz
101 -9.199976 4 C s 160 8.839349 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181626D-01
MO Center= 2.3D-01, 8.9D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.632004 10 C s 335 5.560120 12 C py
336 -5.322462 12 C pz 133 -4.933819 5 C pz
104 4.853084 4 C pz 352 -4.252639 13 H s
305 4.074459 11 C px 155 3.493569 6 C s
271 3.417807 10 C s 449 3.334833 17 H s
Vector 117 Occ=0.000000D+00 E= 4.222884D-01
MO Center= -3.8D-01, -5.0D-01, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.433041 6 C py 307 -8.205631 11 C pz
459 8.241992 18 H s 305 5.961694 11 C px
217 -5.886188 8 C s 14 5.204436 1 O s
306 5.222901 11 C py 46 -4.833587 2 N pz
45 4.745290 2 N py 162 -4.518704 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.237543D-01
MO Center= -6.9D-01, -6.1D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.779977 4 C py 220 7.317493 8 C pz
161 6.844458 6 C py 217 6.178415 8 C s
307 -5.742132 11 C pz 131 5.292144 5 C px
45 -5.249118 2 N py 372 -4.897372 14 N s
335 -4.870017 12 C py 133 4.631864 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336471D-01
MO Center= -2.5D-01, -2.0D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.722384 14 N py 217 7.207632 8 C s
104 -6.699521 4 C pz 133 6.438545 5 C pz
430 6.394633 16 O s 131 6.321726 5 C px
219 -6.089529 8 C py 401 -6.091849 15 O s
306 -6.026480 11 C py 449 -4.876379 17 H s
Vector 120 Occ=0.000000D+00 E= 4.388322D-01
MO Center= 2.4D-01, -3.3D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.131706 5 C py 220 8.250956 8 C pz
217 6.510693 8 C s 162 6.187934 6 C pz
449 5.973337 17 H s 160 5.413694 6 C px
336 -5.353409 12 C pz 161 -5.129393 6 C py
126 -4.876565 5 C s 102 4.798929 4 C px
Vector 121 Occ=0.000000D+00 E= 4.431377D-01
MO Center= -1.9D-01, 4.0D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -8.388291 12 C py 306 8.160461 11 C py
219 -6.528685 8 C py 46 5.941231 2 N pz
72 4.410650 3 O s 45 -4.293888 2 N py
372 -4.203306 14 N s 329 -3.987080 12 C s
275 -3.904636 10 C s 14 -3.789045 1 O s
Vector 122 Occ=0.000000D+00 E= 4.447004D-01
MO Center= -1.6D-01, 1.2D-01, -8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.111215 6 C pz 219 -10.073256 8 C py
132 9.970538 5 C py 131 9.010561 5 C px
217 7.047969 8 C s 220 6.675225 8 C pz
104 -6.555820 4 C pz 130 -6.099777 5 C s
305 -5.847330 11 C px 101 -5.387907 4 C s
Vector 123 Occ=0.000000D+00 E= 4.511951D-01
MO Center= 3.6D-02, -3.2D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.192922 4 C pz 220 -8.551075 8 C pz
133 -7.309477 5 C pz 372 -6.912819 14 N s
374 6.858214 14 N py 219 6.820024 8 C py
336 -6.487091 12 C pz 430 5.394595 16 O s
306 -5.218680 11 C py 335 5.184907 12 C py
Vector 124 Occ=0.000000D+00 E= 4.527479D-01
MO Center= -1.1D+00, -8.2D-02, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.186383 10 C s 218 8.907446 8 C px
220 -6.786147 8 C pz 160 -6.692244 6 C px
375 5.934506 14 N pz 305 -5.063256 11 C px
372 -5.023742 14 N s 130 4.812050 5 C s
307 -4.826251 11 C pz 430 4.665349 16 O s
Vector 125 Occ=0.000000D+00 E= 4.592536D-01
MO Center= -1.6D+00, -7.4D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.757534 8 C pz 307 -9.773469 11 C pz
217 7.074787 8 C s 159 6.935694 6 C s
188 -4.703774 7 O s 213 4.187015 8 C s
248 -4.167860 9 O py 131 4.053489 5 C px
132 3.923697 5 C py 499 -3.922712 22 H s
Vector 126 Occ=0.000000D+00 E= 4.643165D-01
MO Center= -6.1D-01, 4.5D-02, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.232322 2 N s 220 7.915727 8 C pz
162 -6.855179 6 C pz 307 -6.779082 11 C pz
14 -5.765886 1 O s 372 -5.521861 14 N s
102 4.879941 4 C px 131 -3.987822 5 C px
335 4.000939 12 C py 46 3.960539 2 N pz
Vector 127 Occ=0.000000D+00 E= 4.669348D-01
MO Center= 2.5D-01, -1.0D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.855953 8 C s 103 14.360507 4 C py
219 -12.863239 8 C py 131 12.209976 5 C px
220 10.529730 8 C pz 162 10.205526 6 C pz
130 -9.394712 5 C s 101 -8.447097 4 C s
159 8.450235 6 C s 45 -8.075608 2 N py
Vector 128 Occ=0.000000D+00 E= 4.740373D-01
MO Center= -9.2D-02, -4.1D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.084922 2 N s 131 10.046659 5 C px
162 8.540941 6 C pz 336 -7.413323 12 C pz
217 6.871153 8 C s 72 -5.797978 3 O s
449 -5.241565 17 H s 133 5.178357 5 C pz
219 -5.158314 8 C py 102 -4.779840 4 C px
Vector 129 Occ=0.000000D+00 E= 4.779374D-01
MO Center= -2.2D-01, 4.6D-04, -8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.430680 8 C pz 131 7.843325 5 C px
372 -7.630379 14 N s 217 6.435335 8 C s
43 6.344139 2 N s 101 -5.717229 4 C s
375 -5.435844 14 N pz 130 -4.965819 5 C s
103 4.786729 4 C py 300 4.508125 11 C s
Vector 130 Occ=0.000000D+00 E= 4.806354D-01
MO Center= 2.0D-01, 4.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.995196 8 C pz 104 -11.861539 4 C pz
131 10.815145 5 C px 307 -9.451335 11 C pz
217 9.086736 8 C s 372 8.094238 14 N s
130 -7.267920 5 C s 132 7.233658 5 C py
101 -7.077978 4 C s 162 7.083308 6 C pz
Vector 131 Occ=0.000000D+00 E= 4.859892D-01
MO Center= -4.4D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.722392 14 N s 43 8.079436 2 N s
430 -6.153755 16 O s 161 5.657976 6 C py
307 4.895187 11 C pz 220 -4.805019 8 C pz
219 -4.267933 8 C py 335 4.162126 12 C py
459 4.062264 18 H s 218 -3.887624 8 C px
Vector 132 Occ=0.000000D+00 E= 4.932213D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.741347 6 C px 131 14.653721 5 C px
217 13.673559 8 C s 220 12.213942 8 C pz
132 11.842408 5 C py 101 -10.449374 4 C s
133 10.001871 5 C pz 130 -9.588851 5 C s
162 9.595671 6 C pz 334 -9.582971 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992577D-01
MO Center= -7.2D-01, -1.9D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.308666 14 N s 162 -9.048134 6 C pz
220 -8.857332 8 C pz 217 -8.390978 8 C s
218 8.106050 8 C px 188 7.548178 7 O s
307 7.222580 11 C pz 132 -6.866008 5 C py
160 -6.783004 6 C px 401 -6.729633 15 O s
Vector 134 Occ=0.000000D+00 E= 5.044181D-01
MO Center= -2.2D-02, 1.4D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.932466 14 N s 43 12.821383 2 N s
217 -10.364778 8 C s 131 -9.516208 5 C px
103 -9.324733 4 C py 160 -9.286329 6 C px
72 -7.913513 3 O s 130 7.188199 5 C s
132 -7.147764 5 C py 430 -7.115369 16 O s
center of mass
--------------
x = -0.11095338 y = -0.07624298 z = 0.03576367
moments of inertia (a.u.)
------------------
4229.724977322492 -838.227098913542 -1137.766244802850
-838.227098913542 4202.318563647835 -245.133071702397
-1137.766244802850 -245.133071702397 2944.286745705947
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.093221 7.728172 7.728172 -15.363123
1 0 1 0 -0.971880 8.741034 8.741034 -18.453949
1 0 0 1 -0.610397 -1.596809 -1.596809 2.583221
2 2 0 0 -83.594749 -415.397340 -415.397340 747.199931
2 1 1 0 -8.175905 -222.907368 -222.907368 437.638832
2 1 0 1 -9.444855 -290.571677 -290.571677 571.698499
2 0 2 0 -73.957068 -444.316390 -444.316390 814.675711
2 0 1 1 3.329602 -70.588795 -70.588795 144.507192
2 0 0 2 -90.548961 -754.326790 -754.326790 1418.104619
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.336879 0.722185 5.751387 -0.000102 0.000144 -0.000199
2 N 3.549432 1.861718 3.877974 0.000021 -0.000464 0.000381
3 O 4.372168 3.946976 3.238320 0.000152 0.000321 -0.000104
4 C 1.556096 0.686635 2.351781 -0.000003 0.000031 0.000014
5 C 0.594574 -1.624005 3.107421 -0.000191 -0.000051 0.000127
6 C -1.704231 -2.607884 1.874221 0.000228 0.000021 -0.000217
7 O -4.097972 -1.854234 3.219805 -0.000064 0.000106 -0.000114
8 C -1.726111 -1.840617 -0.823332 -0.000042 -0.000143 0.000053
9 O -3.095715 -3.336104 -2.463365 0.000095 0.000202 -0.000208
10 C -1.659831 -5.214727 -3.752122 -0.000085 -0.000039 0.000175
11 C -0.699566 0.479415 -1.499070 -0.000072 -0.000069 -0.000014
12 C 0.830253 1.910507 0.130323 -0.000056 -0.000029 -0.000060
13 H 1.499222 3.755857 -0.377897 0.000018 0.000127 0.000026
14 N -1.130096 1.545984 -4.010965 0.000029 -0.000050 0.000110
15 O -1.390975 3.854109 -4.182232 0.000000 0.000066 -0.000050
16 O -1.191444 0.121880 -5.848725 -0.000034 0.000003 -0.000069
17 H 1.415062 -2.609361 4.687917 0.000057 -0.000036 -0.000075
18 H -1.837826 -4.657711 2.023775 0.000011 -0.000020 0.000175
19 H -4.010031 -0.046292 3.402430 0.000039 -0.000087 0.000090
20 H -2.993601 -6.290011 -4.894278 0.000002 -0.000031 0.000005
21 H -0.735244 -6.487238 -2.409128 0.000015 0.000010 -0.000017
22 H -0.246687 -4.347547 -4.975508 -0.000016 -0.000011 -0.000030
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.92 |
----------------------------------------
| WALL | 0.01 | 19.67 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -831.89954921 -2.1D-06 0.00037 0.00006 0.00533 0.02440 3340.1
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 1.23291 -0.00027
2 Stretch 2 3 1.23360 0.00037
3 Stretch 2 4 1.46683 0.00009
4 Stretch 4 5 1.38343 0.00005
5 Stretch 4 12 1.39602 0.00007
6 Stretch 5 6 1.47538 -0.00006
7 Stretch 5 17 1.07699 -0.00002
8 Stretch 6 7 1.50686 0.00001
9 Stretch 6 8 1.48415 0.00001
10 Stretch 6 18 1.08990 0.00003
11 Stretch 7 19 0.96272 -0.00008
12 Stretch 8 9 1.38013 -0.00003
13 Stretch 8 11 1.38933 -0.00001
14 Stretch 9 10 1.42504 -0.00006
15 Stretch 10 20 1.08960 0.00001
16 Stretch 10 21 1.09449 -0.00001
17 Stretch 10 22 1.09037 0.00000
18 Stretch 11 12 1.40439 0.00007
19 Stretch 11 14 1.46196 0.00002
20 Stretch 12 13 1.07295 0.00011
21 Stretch 14 15 1.23252 0.00007
22 Stretch 14 16 1.23074 0.00005
23 Bend 1 2 3 122.60576 -0.00001
24 Bend 1 2 4 118.58294 0.00000
25 Bend 2 4 5 118.68727 -0.00001
26 Bend 2 4 12 117.69889 0.00004
27 Bend 3 2 4 118.81129 0.00000
28 Bend 4 5 6 119.16355 0.00001
29 Bend 4 5 17 120.27196 -0.00001
30 Bend 4 12 11 115.17782 -0.00003
31 Bend 4 12 13 122.85487 -0.00000
32 Bend 5 4 12 123.52035 -0.00003
33 Bend 5 6 7 112.99833 -0.00002
34 Bend 5 6 8 109.59192 0.00006
35 Bend 5 6 18 111.87463 -0.00004
36 Bend 6 5 17 120.33386 0.00000
37 Bend 6 7 19 105.65345 0.00001
38 Bend 6 8 9 116.87537 0.00001
39 Bend 6 8 11 119.09442 0.00001
40 Bend 7 6 8 112.05741 -0.00003
41 Bend 7 6 18 100.05355 -0.00000
42 Bend 8 6 18 109.97473 0.00003
43 Bend 8 9 10 114.89448 0.00004
44 Bend 8 11 12 122.94776 -0.00001
45 Bend 8 11 14 120.94615 0.00000
46 Bend 9 8 11 123.37976 -0.00001
47 Bend 9 10 20 106.52196 0.00001
48 Bend 9 10 21 110.90484 0.00001
49 Bend 9 10 22 110.86899 0.00001
50 Bend 11 12 13 121.80743 0.00003
51 Bend 11 14 15 117.83260 0.00002
52 Bend 11 14 16 119.08840 0.00002
53 Bend 12 11 14 116.09570 0.00000
54 Bend 15 14 16 123.07501 -0.00004
55 Bend 20 10 21 109.17496 -0.00001
56 Bend 20 10 22 109.55364 -0.00001
57 Bend 21 10 22 109.74754 -0.00000
58 Torsion 1 2 4 5 1.55424 -0.00001
59 Torsion 1 2 4 12 -175.05518 -0.00001
60 Torsion 2 4 5 6 169.06667 0.00001
61 Torsion 2 4 5 17 -5.43488 -0.00001
62 Torsion 2 4 12 11 167.87778 0.00001
63 Torsion 2 4 12 13 -7.59748 -0.00002
64 Torsion 3 2 4 5 -178.47483 -0.00001
65 Torsion 3 2 4 12 4.91575 -0.00001
66 Torsion 4 5 6 7 -91.52882 -0.00000
67 Torsion 4 5 6 8 34.21070 -0.00001
68 Torsion 4 5 6 18 156.46164 0.00004
69 Torsion 4 12 11 8 8.80610 -0.00001
70 Torsion 4 12 11 14 -170.02984 -0.00002
71 Torsion 5 4 12 11 -8.55425 0.00000
72 Torsion 5 4 12 13 175.97050 -0.00002
73 Torsion 5 6 7 19 52.43667 0.00000
74 Torsion 5 6 8 9 155.04554 0.00001
75 Torsion 5 6 8 11 -33.88277 -0.00000
76 Torsion 6 5 4 12 -14.53449 0.00001
77 Torsion 6 8 9 10 -95.31875 0.00009
78 Torsion 6 8 11 12 13.85273 -0.00001
79 Torsion 6 8 11 14 -167.36619 -0.00000
80 Torsion 7 6 5 17 82.96924 0.00002
81 Torsion 7 6 8 9 -78.67792 0.00001
82 Torsion 7 6 8 11 92.39377 -0.00000
83 Torsion 8 6 5 17 -151.29124 0.00001
84 Torsion 8 6 7 19 -71.96699 -0.00004
85 Torsion 8 9 10 20 177.36773 -0.00003
86 Torsion 8 9 10 21 58.67963 -0.00002
87 Torsion 8 9 10 22 -63.50825 -0.00003
88 Torsion 8 11 12 13 -175.66649 0.00001
89 Torsion 8 11 14 15 143.63646 -0.00000
90 Torsion 8 11 14 16 -37.06795 0.00001
91 Torsion 9 8 6 18 31.66794 0.00001
92 Torsion 9 8 11 12 -175.69000 -0.00003
93 Torsion 9 8 11 14 3.09109 -0.00001
94 Torsion 10 9 8 11 94.02781 0.00010
95 Torsion 11 8 6 18 -157.26038 -0.00001
96 Torsion 12 4 5 17 170.96396 -0.00000
97 Torsion 12 11 14 15 -37.50251 0.00001
98 Torsion 12 11 14 16 141.79308 0.00002
99 Torsion 13 12 11 14 5.49757 -0.00000
100 Torsion 17 5 6 18 -29.04030 0.00006
101 Torsion 18 6 7 19 171.53493 -0.00006
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69605E-07
Largest S eigenvalue : 6.10635E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.70D-07 1.52D-06 2.20D-06 5.58D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3197.6
Time prior to 1st pass: 3197.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995370813 -1.86D+03 3.14D-05 9.03D-05 3207.4
d= 0,ls=0.0,diis 2 -831.8995441243 -7.04D-06 3.51D-05 5.92D-05 3217.1
d= 0,ls=0.0,diis 3 -831.8994993666 4.48D-05 2.58D-05 4.91D-04 3226.9
d= 0,ls=0.0,diis 4 -831.8995502765 -5.09D-05 2.58D-06 1.48D-06 3236.7
d= 0,ls=0.0,diis 5 -831.8995504098 -1.33D-07 9.05D-07 3.28D-07 3246.4
Total DFT energy = -831.899550409801
One electron energy = -3196.629265721940
Coulomb energy = 1441.854098233161
Exchange-Corr. energy = -106.108685274162
Nuclear repulsion energy = 1028.984302353139
Numeric. integr. density = 112.000044403194
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004209D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452640 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108017D+00
MO Center= -6.4D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389664 14 N s 422 0.269562 16 O s
393 0.265811 15 O s 368 0.164175 14 N s
426 0.158393 16 O s 397 0.152295 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101983D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390570 2 N s 6 0.267812 1 O s
64 0.267327 3 O s 10 0.157273 1 O s
68 0.156219 3 O s 39 0.150515 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396231D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.435546 9 O s 242 0.274816 9 O s
393 -0.185808 15 O s 422 0.163010 16 O s
Vector 19 Occ=2.000000D+00 E=-9.306089D-01
MO Center= -8.3D-01, 3.0D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.320433 16 O s 393 0.308451 15 O s
238 0.245604 9 O s 426 -0.229935 16 O s
397 0.217091 15 O s 366 0.163724 14 N py
242 0.162592 9 O s
Vector 20 Occ=2.000000D+00 E=-9.266198D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357324 1 O s 64 -0.357661 3 O s
10 0.264437 1 O s 68 -0.264780 3 O s
37 -0.164037 2 N py
Vector 21 Occ=2.000000D+00 E=-8.706752D-01
MO Center= -1.9D+00, -8.9D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503020 7 O s 184 0.348167 7 O s
176 -0.170741 7 O s 151 0.168266 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489841D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251238 11 C s 93 0.241517 4 C s
325 0.212391 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938725D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248523 4 C s 296 -0.242648 11 C s
372 0.157391 14 N s
Vector 24 Occ=2.000000D+00 E=-6.437961D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267623 6 C s 209 0.203691 8 C s
122 0.161840 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000871D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352220 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759206D-01
MO Center= 8.8D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286844 12 C s 364 -0.221260 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362623D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211981 5 C s 209 0.206510 8 C s
267 0.198970 10 C s 35 0.194764 2 N s
238 -0.163709 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008234D-01
MO Center= -4.7D-01, -4.2D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249278 6 C s 325 0.171912 12 C s
Vector 29 Occ=2.000000D+00 E=-4.588461D-01
MO Center= 5.6D-02, 4.4D-01, -8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217085 16 O s 422 0.200178 16 O s
364 -0.195332 14 N s 397 0.168514 15 O s
393 0.159159 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449669D-01
MO Center= 9.1D-01, 7.5D-01, 5.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.190705 1 O s 68 0.181639 3 O s
6 0.174182 1 O s 64 0.165259 3 O s
35 -0.161445 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171056D-01
MO Center= -5.6D-01, 3.3D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272533 14 N px 361 0.179392 14 N px
220 0.173320 8 C pz 369 0.172357 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088720D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229608 2 N px 38 -0.192644 2 N pz
32 0.150703 2 N px
Vector 33 Occ=2.000000D+00 E=-4.040903D-01
MO Center= -4.4D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143302 9 O pz 240 0.139049 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016255D-01
MO Center= -3.8D-04, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215467 15 O s 366 0.196905 14 N py
395 -0.184897 15 O py 426 0.182528 16 O s
393 -0.179069 15 O s 425 -0.157291 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930390D-01
MO Center= 1.4D+00, 9.5D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.225153 1 O s 68 -0.196288 3 O s
6 0.180266 1 O s 9 0.162526 1 O pz
37 0.158010 2 N py 64 -0.156145 3 O s
38 -0.154034 2 N pz 66 -0.153469 3 O py
Vector 36 Occ=2.000000D+00 E=-3.816308D-01
MO Center= 3.6D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188820 4 C s
Vector 37 Occ=2.000000D+00 E=-3.677738D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211841 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552663D-01
MO Center= -5.3D-01, -1.2D+00, -4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159900 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493746D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.190165 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.190272D-01
MO Center= -3.7D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.147207 10 C py 497 0.134291 22 H s
Vector 41 Occ=2.000000D+00 E=-3.073627D-01
MO Center= -8.6D-01, -1.3D+00, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182707 6 C py 181 0.160372 7 O px
Vector 42 Occ=2.000000D+00 E=-3.018278D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147205 12 C py 209 0.134017 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628880D-01
MO Center= -6.7D-02, -6.1D-01, 8.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167094 17 H s 125 0.155298 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.442129D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243219 9 O px 243 0.213239 9 O px
235 0.167812 9 O px 268 -0.159756 10 C px
477 0.158097 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354472D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178895 7 O py 184 -0.175560 7 O s
457 0.153708 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172716D-01
MO Center= -3.6D-01, 6.4D-02, 2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144097 12 C px
Vector 47 Occ=2.000000D+00 E=-2.021280D-01
MO Center= -5.4D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.221894 15 O px 398 0.200174 15 O px
425 0.177544 16 O pz 423 -0.162779 16 O px
396 0.161220 15 O pz 429 0.156523 16 O pz
390 0.153112 15 O px
Vector 48 Occ=2.000000D+00 E=-1.976067D-01
MO Center= -3.6D-01, 7.8D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.247057 16 O px 372 0.235503 14 N s
427 -0.225703 16 O px 394 0.210926 15 O px
398 0.193631 15 O px 307 0.185826 11 C pz
419 -0.170140 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948999D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237150 3 O px 69 0.216777 3 O px
7 -0.203157 1 O px 11 -0.185585 1 O px
9 0.182638 1 O pz 13 0.164711 1 O pz
67 -0.164088 3 O pz 61 0.163151 3 O px
Vector 50 Occ=2.000000D+00 E=-1.923588D-01
MO Center= 1.4D+00, 1.2D+00, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188194 3 O pz 7 0.181125 1 O px
71 0.180357 3 O pz 11 0.163412 1 O px
43 0.163989 2 N s 65 0.160933 3 O px
396 0.155234 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.794990D-01
MO Center= -6.3D-01, 4.0D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.244744 16 O py 396 0.240986 15 O pz
400 0.227499 15 O pz 428 0.220028 16 O py
420 0.171461 16 O py 392 0.166577 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.750353D-01
MO Center= -1.2D+00, -7.3D-01, -4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.189764 8 C py 162 0.184496 6 C pz
183 0.184391 7 O pz 187 0.173240 7 O pz
241 0.157310 9 O pz 181 0.150326 7 O px
396 0.150660 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716780D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261360 1 O py 67 -0.255734 3 O pz
12 0.237212 1 O py 71 -0.234613 3 O pz
4 0.182715 1 O py 131 -0.182221 5 C px
7 0.177901 1 O px 63 -0.177919 3 O pz
11 0.171894 1 O px 65 -0.161015 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441897D-01
MO Center= -1.4D+00, -1.2D+00, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.249190 7 O pz 187 0.244104 7 O pz
241 -0.200839 9 O pz 245 -0.200068 9 O pz
179 0.173629 7 O pz 244 0.150454 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310799D-01
MO Center= -1.3D-01, -4.7D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180517 11 C px
Vector 56 Occ=2.000000D+00 E=-4.953527D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182017 8 C px 330 -0.182273 12 C px
214 0.181185 8 C px 326 -0.176630 12 C px
219 -0.154608 8 C py
Vector 57 Occ=0.000000D+00 E= 3.319971D-02
MO Center= 1.5D+00, 9.1D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280141 8 C pz 40 -0.250856 2 N px
161 0.233057 6 C py 36 -0.215677 2 N px
42 0.204497 2 N pz 38 0.174444 2 N pz
69 0.167721 3 O px 162 0.168507 6 C pz
11 0.163459 1 O px 307 -0.163869 11 C pz
Vector 58 Occ=0.000000D+00 E= 3.632433D-02
MO Center= -4.6D-01, 5.4D-01, -1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.364813 14 N px 365 0.311776 14 N px
275 0.298754 10 C s 427 -0.243820 16 O px
398 -0.240886 15 O px 372 -0.239464 14 N s
271 0.228105 10 C s 423 -0.214533 16 O px
394 -0.212351 15 O px 499 -0.211516 22 H s
Vector 59 Occ=0.000000D+00 E= 8.274964D-02
MO Center= -6.7D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.292831 10 C s 479 -2.056575 20 H s
220 1.738944 8 C pz 489 -1.680958 21 H s
219 1.314895 8 C py 499 -1.280632 22 H s
161 -1.146333 6 C py 459 -1.113279 18 H s
271 0.909284 10 C s 246 -0.842034 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034286D-01
MO Center= -3.1D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.815985 17 H s 133 -2.759097 5 C pz
479 -2.397473 20 H s 459 2.273041 18 H s
131 -2.151800 5 C px 275 1.998143 10 C s
102 1.792097 4 C px 161 1.799483 6 C py
217 -1.494047 8 C s 43 -1.407733 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103717D-01
MO Center= -1.3D+00, -3.4D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.989136 13 H s 161 2.825139 6 C py
459 2.379161 18 H s 335 2.321035 12 C py
479 -2.226093 20 H s 489 2.121519 21 H s
469 -1.828095 19 H s 133 -1.276309 5 C pz
449 1.190337 17 H s 131 -1.053257 5 C px
Vector 62 Occ=0.000000D+00 E= 1.166024D-01
MO Center= -3.6D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.409111 10 C s 459 3.744474 18 H s
479 3.437706 20 H s 499 -3.425362 22 H s
219 3.084669 8 C py 335 3.023301 12 C py
352 -3.034134 13 H s 217 -2.619447 8 C s
489 -2.453362 21 H s 103 -2.066724 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280991D-01
MO Center= -4.5D-01, 2.1D-01, 2.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.368769 13 H s 335 -3.299169 12 C py
275 2.978446 10 C s 220 2.900678 8 C pz
479 2.565817 20 H s 307 -2.416595 11 C pz
449 2.294738 17 H s 489 -2.253731 21 H s
469 -2.014349 19 H s 333 -1.891151 12 C s
Vector 64 Occ=0.000000D+00 E= 1.299972D-01
MO Center= 6.0D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.574496 17 H s 133 -5.350755 5 C pz
459 -4.764855 18 H s 131 -4.490975 5 C px
352 -4.347916 13 H s 161 -4.182089 6 C py
335 3.712446 12 C py 219 2.832712 8 C py
132 2.090524 5 C py 104 2.018277 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.379058D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.680585 18 H s 499 3.242190 22 H s
489 -2.769905 21 H s 161 2.348998 6 C py
352 -2.334364 13 H s 335 1.646993 12 C py
278 1.186064 10 C pz 449 -1.153867 17 H s
131 0.995973 5 C px 104 -0.885081 4 C pz
Vector 66 Occ=0.000000D+00 E= 1.413452D-01
MO Center= -2.8D-01, -8.2D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.748217 18 H s 161 2.988833 6 C py
104 -2.235630 4 C pz 499 2.245532 22 H s
307 -1.944631 11 C pz 489 -1.651766 21 H s
372 -1.521016 14 N s 479 -1.526321 20 H s
219 -1.389379 8 C py 275 1.353013 10 C s
Vector 67 Occ=0.000000D+00 E= 1.474881D-01
MO Center= -7.8D-02, -2.0D+00, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.027593 18 H s 219 4.827010 8 C py
43 -3.946165 2 N s 275 3.667275 10 C s
217 -3.145727 8 C s 104 3.123394 4 C pz
130 3.088665 5 C s 131 -3.022367 5 C px
277 2.969112 10 C py 489 2.977667 21 H s
Vector 68 Occ=0.000000D+00 E= 1.630976D-01
MO Center= 3.3D-01, 1.0D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.659308 2 N s 459 -4.752978 18 H s
102 -4.454719 4 C px 104 -4.220604 4 C pz
161 -3.856035 6 C py 449 3.526360 17 H s
307 -3.475271 11 C pz 489 2.955951 21 H s
499 -2.207089 22 H s 372 -2.173104 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800380D-01
MO Center= -2.6D-01, -1.8D+00, 5.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.772865 18 H s 449 3.475210 17 H s
160 -3.392450 6 C px 131 -3.105396 5 C px
133 -2.362531 5 C pz 372 -2.315667 14 N s
307 -2.277404 11 C pz 103 -1.942075 4 C py
335 1.848382 12 C py 499 1.844895 22 H s
Vector 70 Occ=0.000000D+00 E= 1.810188D-01
MO Center= 5.0D-02, -8.3D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.440655 6 C py 372 -3.894794 14 N s
307 -3.526913 11 C pz 479 3.505913 20 H s
489 -3.208367 21 H s 459 2.974381 18 H s
276 2.641319 10 C px 306 2.093513 11 C py
430 2.053357 16 O s 275 1.902579 10 C s
Vector 71 Occ=0.000000D+00 E= 1.869752D-01
MO Center= -8.1D-02, 1.3D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.009934 11 C pz 372 5.732437 14 N s
217 -4.524308 8 C s 459 -4.403780 18 H s
161 -4.234773 6 C py 103 -3.828657 4 C py
352 3.647861 13 H s 304 -3.267683 11 C s
159 -2.956095 6 C s 219 2.805431 8 C py
Vector 72 Occ=0.000000D+00 E= 1.902403D-01
MO Center= -3.1D-01, -1.2D+00, 6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.695836 10 C s 161 -5.647496 6 C py
459 -5.034721 18 H s 220 4.969663 8 C pz
219 3.935802 8 C py 278 2.689327 10 C pz
132 2.473529 5 C py 130 -2.367410 5 C s
306 -2.344890 11 C py 102 -2.225653 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979711D-01
MO Center= -7.7D-01, 5.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.838654 2 N s 220 -4.972317 8 C pz
275 -4.854965 10 C s 307 4.160962 11 C pz
372 4.035721 14 N s 103 -2.732151 4 C py
217 -2.738507 8 C s 102 -2.675186 4 C px
72 -2.616366 3 O s 159 -2.419878 6 C s
Vector 74 Occ=0.000000D+00 E= 2.005938D-01
MO Center= -9.3D-01, -4.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.788194 8 C pz 275 6.697625 10 C s
131 3.847901 5 C px 277 3.608022 10 C py
459 -3.450516 18 H s 219 3.097051 8 C py
162 2.994256 6 C pz 499 -2.883526 22 H s
489 2.850956 21 H s 372 2.518963 14 N s
Vector 75 Occ=0.000000D+00 E= 2.008807D-01
MO Center= -2.4D-01, -2.7D+00, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.416421 10 C s 161 -6.823150 6 C py
459 -5.479927 18 H s 43 5.284068 2 N s
219 5.246732 8 C py 103 -3.921439 4 C py
102 -3.715817 4 C px 489 -3.559940 21 H s
130 3.453533 5 C s 217 -3.460131 8 C s
Vector 76 Occ=0.000000D+00 E= 2.100965D-01
MO Center= -5.0D-01, -1.4D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.840540 6 C pz 217 6.628959 8 C s
131 4.475742 5 C px 459 -4.478556 18 H s
275 -4.206001 10 C s 306 -3.729814 11 C py
159 3.565820 6 C s 336 -2.845611 12 C pz
489 2.771106 21 H s 102 -2.753278 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148532D-01
MO Center= -5.0D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.072428 10 C s 372 -6.649231 14 N s
307 -6.224731 11 C pz 479 -4.782437 20 H s
161 4.662414 6 C py 220 4.561330 8 C pz
132 4.100164 5 C py 401 4.093252 15 O s
217 3.857373 8 C s 101 -3.678787 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196640D-01
MO Center= -2.3D-02, -7.0D-02, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.545387 10 C s 401 -4.500307 15 O s
132 3.540522 5 C py 499 -3.442264 22 H s
334 -3.289907 12 C px 102 2.974322 4 C px
305 2.902531 11 C px 372 2.768172 14 N s
374 2.744864 14 N py 489 -2.721972 21 H s
Vector 79 Occ=0.000000D+00 E= 2.212870D-01
MO Center= -5.6D-01, -4.8D-01, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.609178 14 N s 43 7.021944 2 N s
307 -6.798868 11 C pz 104 -6.618547 4 C pz
219 5.594102 8 C py 160 5.350859 6 C px
220 4.757991 8 C pz 336 3.417519 12 C pz
133 3.355207 5 C pz 275 3.245342 10 C s
Vector 80 Occ=0.000000D+00 E= 2.287931D-01
MO Center= 3.2D-01, -7.3D-01, 4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.826159 8 C py 275 10.524305 10 C s
217 -9.880328 8 C s 131 -7.847025 5 C px
335 7.664991 12 C py 103 -6.666163 4 C py
162 -6.633890 6 C pz 305 6.320437 11 C px
133 -5.540843 5 C pz 352 -5.519418 13 H s
Vector 81 Occ=0.000000D+00 E= 2.335501D-01
MO Center= 2.0D-01, -7.5D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.150895 10 C s 217 -7.975787 8 C s
132 -7.340251 5 C py 220 -6.692999 8 C pz
131 -6.048290 5 C px 104 6.000029 4 C pz
219 5.695614 8 C py 130 5.328988 5 C s
159 -5.163140 6 C s 14 4.917751 1 O s
Vector 82 Occ=0.000000D+00 E= 2.395845D-01
MO Center= 2.3D-01, 3.0D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.412687 2 N s 220 6.067820 8 C pz
102 -5.908669 4 C px 131 5.782491 5 C px
161 4.153797 6 C py 101 -3.853572 4 C s
72 -3.733655 3 O s 14 -3.673495 1 O s
104 -3.638045 4 C pz 218 3.360898 8 C px
Vector 83 Occ=0.000000D+00 E= 2.410704D-01
MO Center= 3.3D-02, 5.2D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.247552 12 C py 352 -8.131221 13 H s
43 6.567489 2 N s 218 5.679833 8 C px
161 3.582766 6 C py 275 -3.538276 10 C s
499 3.477237 22 H s 305 -3.438806 11 C px
334 3.302755 12 C px 306 -3.180667 11 C py
Vector 84 Occ=0.000000D+00 E= 2.443360D-01
MO Center= -1.4D-01, -1.0D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.681671 10 C s 449 6.438363 17 H s
459 -5.750389 18 H s 217 -5.630688 8 C s
161 -4.779338 6 C py 103 -4.453097 4 C py
306 4.198287 11 C py 133 -4.046888 5 C pz
131 -3.804439 5 C px 219 3.813603 8 C py
Vector 85 Occ=0.000000D+00 E= 2.515921D-01
MO Center= -8.1D-01, -7.5D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.124079 6 C pz 160 7.357789 6 C px
130 -6.571943 5 C s 335 -5.559649 12 C py
103 5.126694 4 C py 430 5.059316 16 O s
219 -4.854233 8 C py 217 4.652425 8 C s
218 -4.601788 8 C px 131 4.506285 5 C px
Vector 86 Occ=0.000000D+00 E= 2.526081D-01
MO Center= 1.5D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.861826 5 C pz 449 -10.010969 17 H s
459 8.644881 18 H s 43 6.654653 2 N s
161 6.325286 6 C py 131 5.988811 5 C px
104 -5.868472 4 C pz 275 5.690679 10 C s
220 3.182181 8 C pz 336 2.861492 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586719D-01
MO Center= 7.5D-02, -3.9D-01, 8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.894044 6 C pz 131 10.393409 5 C px
220 9.670164 8 C pz 217 9.033615 8 C s
130 -6.762564 5 C s 159 6.765196 6 C s
459 -6.131839 18 H s 101 -6.082759 4 C s
104 -6.111779 4 C pz 103 6.044815 4 C py
Vector 88 Occ=0.000000D+00 E= 2.677768D-01
MO Center= -3.5D-01, 9.2D-02, 6.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.053388 5 C px 305 -9.471070 11 C px
102 -7.685784 4 C px 162 7.026261 6 C pz
132 6.056074 5 C py 372 -5.915839 14 N s
217 4.935119 8 C s 334 4.327655 12 C px
101 -4.251186 4 C s 219 -4.110716 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683790D-01
MO Center= -3.9D-01, -8.1D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.592479 14 N s 160 8.120379 6 C px
162 7.332907 6 C pz 130 -6.185001 5 C s
218 -5.997670 8 C px 430 -5.934277 16 O s
489 -5.888618 21 H s 459 5.343929 18 H s
217 5.210688 8 C s 307 4.699137 11 C pz
Vector 90 Occ=0.000000D+00 E= 2.772781D-01
MO Center= -2.2D-01, -4.5D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.612387 6 C pz 336 -7.890468 12 C pz
131 7.515954 5 C px 217 5.720016 8 C s
307 5.374357 11 C pz 132 4.485674 5 C py
219 -4.201568 8 C py 102 -4.034096 4 C px
352 -3.968851 13 H s 103 3.731357 4 C py
Vector 91 Occ=0.000000D+00 E= 2.827615D-01
MO Center= 1.8D-01, -1.1D+00, -9.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.494622 1 O s 104 5.583886 4 C pz
132 5.607804 5 C py 336 -5.351527 12 C pz
45 5.279637 2 N py 334 -5.089255 12 C px
46 -5.055262 2 N pz 43 -4.935475 2 N s
161 -4.650084 6 C py 218 -3.920682 8 C px
Vector 92 Occ=0.000000D+00 E= 2.857444D-01
MO Center= -1.1D-01, -2.5D-02, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.466241 14 N s 220 -12.526706 8 C pz
307 11.290045 11 C pz 132 -8.055648 5 C py
217 -7.550167 8 C s 131 -7.508851 5 C px
162 -6.606353 6 C pz 159 -6.568516 6 C s
72 5.762624 3 O s 160 -5.768499 6 C px
Vector 93 Occ=0.000000D+00 E= 2.866588D-01
MO Center= 1.5D-01, 7.2D-02, 6.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.136801 8 C s 131 20.929663 5 C px
220 19.088149 8 C pz 132 18.757783 5 C py
162 17.909940 6 C pz 104 -17.722636 4 C pz
160 17.426889 6 C px 307 -16.067427 11 C pz
130 -15.904812 5 C s 101 -15.133424 4 C s
Vector 94 Occ=0.000000D+00 E= 2.910943D-01
MO Center= 4.3D-01, 2.1D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.068046 2 N s 102 -8.776774 4 C px
219 7.972934 8 C py 161 -7.839797 6 C py
372 6.415806 14 N s 306 -6.114607 11 C py
14 -5.517671 1 O s 104 -5.380664 4 C pz
103 -5.313243 4 C py 335 5.013784 12 C py
Vector 95 Occ=0.000000D+00 E= 2.956205D-01
MO Center= -2.2D-01, 4.0D-02, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.429781 11 C pz 103 -11.090289 4 C py
161 -8.876514 6 C py 220 -8.884237 8 C pz
372 8.215160 14 N s 217 -8.168971 8 C s
219 7.930101 8 C py 45 6.757853 2 N py
72 -6.778785 3 O s 104 6.040216 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025096D-01
MO Center= 2.8D-02, -1.1D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.655677 2 N s 220 -10.253888 8 C pz
372 -8.846915 14 N s 102 -8.620124 4 C px
219 -8.555268 8 C py 306 7.606389 11 C py
275 -7.304508 10 C s 14 -6.899133 1 O s
104 -6.816978 4 C pz 307 -6.617524 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069440D-01
MO Center= -2.3D-01, -1.3D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.123681 5 C px 372 12.796683 14 N s
162 11.259295 6 C pz 307 11.066164 11 C pz
219 -9.441660 8 C py 217 8.486721 8 C s
130 -8.338040 5 C s 336 -8.145540 12 C pz
43 7.335573 2 N s 101 -6.916970 4 C s
Vector 98 Occ=0.000000D+00 E= 3.139069D-01
MO Center= 4.0D-01, -4.7D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.733345 8 C py 307 7.718974 11 C pz
372 7.555404 14 N s 161 -6.042855 6 C py
217 -5.596727 8 C s 306 -5.464168 11 C py
275 5.153195 10 C s 131 -5.096371 5 C px
159 -4.762765 6 C s 103 -4.365726 4 C py
Vector 99 Occ=0.000000D+00 E= 3.246421D-01
MO Center= 3.5D-01, 1.2D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.372616 2 N s 104 -6.278274 4 C pz
220 5.438061 8 C pz 162 5.369080 6 C pz
372 -5.087666 14 N s 102 -4.526144 4 C px
130 -4.034462 5 C s 97 -3.865107 4 C s
307 -3.878868 11 C pz 459 -3.706117 18 H s
Vector 100 Occ=0.000000D+00 E= 3.304015D-01
MO Center= -5.5D-01, -6.2D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.863608 10 C s 219 10.900712 8 C py
162 -7.256272 6 C pz 307 -7.246717 11 C pz
336 7.191456 12 C pz 217 -6.261056 8 C s
220 6.026631 8 C pz 43 -5.964829 2 N s
160 -5.828225 6 C px 130 5.502888 5 C s
Vector 101 Occ=0.000000D+00 E= 3.355475D-01
MO Center= 2.7D-01, -4.8D-01, 6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.831884 8 C s 219 -17.821992 8 C py
103 14.858241 4 C py 43 -14.319103 2 N s
162 13.273247 6 C pz 131 12.047468 5 C px
160 11.929377 6 C px 130 -10.757135 5 C s
372 10.238709 14 N s 161 10.003002 6 C py
Vector 102 Occ=0.000000D+00 E= 3.401549D-01
MO Center= 4.1D-01, 3.2D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.443588 8 C s 104 10.094574 4 C pz
131 -9.887268 5 C px 162 -9.096687 6 C pz
219 9.004953 8 C py 372 7.775211 14 N s
220 -7.620311 8 C pz 130 7.101952 5 C s
132 -7.052859 5 C py 307 6.918136 11 C pz
Vector 103 Occ=0.000000D+00 E= 3.454244D-01
MO Center= -5.8D-01, -6.5D-02, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.232158 14 N s 43 6.659277 2 N s
307 5.798762 11 C pz 401 -5.714691 15 O s
304 -3.812144 11 C s 159 -3.696812 6 C s
306 -3.488548 11 C py 132 -3.449083 5 C py
213 -3.413421 8 C s 374 3.382883 14 N py
Vector 104 Occ=0.000000D+00 E= 3.532873D-01
MO Center= -4.1D-01, -3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.873599 10 C s 220 8.151866 8 C pz
307 -7.909890 11 C pz 104 -7.278697 4 C pz
43 5.992243 2 N s 336 5.711376 12 C pz
133 4.263537 5 C pz 306 3.910565 11 C py
271 3.534333 10 C s 305 -3.432660 11 C px
Vector 105 Occ=0.000000D+00 E= 3.623254D-01
MO Center= -1.8D-01, -6.9D-02, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.798416 8 C pz 275 13.114087 10 C s
131 10.699816 5 C px 307 -10.705597 11 C pz
132 9.843118 5 C py 101 -9.539731 4 C s
130 -9.012058 5 C s 160 8.795163 6 C px
162 8.666214 6 C pz 217 7.625697 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687279D-01
MO Center= -1.2D-01, -1.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.736314 5 C px 217 10.015524 8 C s
220 7.679422 8 C pz 132 7.161016 5 C py
162 6.854810 6 C pz 101 -6.785628 4 C s
372 -6.614067 14 N s 307 -6.482699 11 C pz
103 6.209774 4 C py 130 -6.098346 5 C s
Vector 107 Occ=0.000000D+00 E= 3.719202D-01
MO Center= -2.1D-01, 1.0D-01, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.405474 14 N s 336 4.376375 12 C pz
307 4.224074 11 C pz 46 4.160313 2 N pz
14 -4.110293 1 O s 45 -3.763794 2 N py
132 -3.756079 5 C py 133 3.580011 5 C pz
217 -3.439332 8 C s 72 3.354434 3 O s
Vector 108 Occ=0.000000D+00 E= 3.789906D-01
MO Center= 1.9D-01, 6.3D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.910897 12 C pz 131 -6.428950 5 C px
217 -6.253416 8 C s 103 -5.881106 4 C py
334 5.627133 12 C px 374 5.058034 14 N py
219 4.948534 8 C py 101 4.645688 4 C s
307 -4.631708 11 C pz 130 4.143054 5 C s
Vector 109 Occ=0.000000D+00 E= 3.813243D-01
MO Center= 6.0D-01, -2.3D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.398868 5 C px 220 14.057105 8 C pz
217 12.267481 8 C s 162 10.362467 6 C pz
132 10.037168 5 C py 306 -8.832604 11 C py
160 8.303905 6 C px 104 -8.261019 4 C pz
161 -8.186977 6 C py 101 -8.088436 4 C s
Vector 110 Occ=0.000000D+00 E= 3.853419D-01
MO Center= -4.6D-01, -2.4D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.677937 5 C px 220 8.959464 8 C pz
130 -8.865428 5 C s 217 8.571274 8 C s
162 8.496087 6 C pz 336 -8.535973 12 C pz
275 -8.354553 10 C s 160 7.900972 6 C px
218 -7.736083 8 C px 101 -7.180789 4 C s
Vector 111 Occ=0.000000D+00 E= 3.925483D-01
MO Center= 2.2D-02, -3.3D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.403181 10 C s 217 -8.008518 8 C s
132 -7.359575 5 C py 219 7.381642 8 C py
305 5.149715 11 C px 162 -4.881928 6 C pz
159 -4.600943 6 C s 131 -4.494600 5 C px
130 4.375920 5 C s 307 4.271869 11 C pz
Vector 112 Occ=0.000000D+00 E= 3.943468D-01
MO Center= 2.0D-01, 1.0D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.903889 5 C s 161 -8.833120 6 C py
220 -8.785789 8 C pz 219 8.562894 8 C py
104 7.669041 4 C pz 101 7.237107 4 C s
162 -6.021678 6 C pz 307 5.663445 11 C pz
43 -5.621173 2 N s 372 -5.275215 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967129D-01
MO Center= 2.6D-01, 3.8D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.082237 10 C s 220 9.195312 8 C pz
219 9.131562 8 C py 335 5.298867 12 C py
132 4.772743 5 C py 307 -4.722391 11 C pz
306 -4.031025 11 C py 305 3.732455 11 C px
130 -3.493839 5 C s 104 -3.417798 4 C pz
Vector 114 Occ=0.000000D+00 E= 4.017135D-01
MO Center= -2.4D-01, -1.8D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.627890 10 C s 220 10.495704 8 C pz
218 -9.170163 8 C px 335 -8.824167 12 C py
161 -8.085597 6 C py 130 -7.845676 5 C s
162 7.831017 6 C pz 334 -7.693184 12 C px
305 7.390969 11 C px 352 7.022364 13 H s
Vector 115 Occ=0.000000D+00 E= 4.159215D-01
MO Center= -6.8D-01, -3.0D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.991033 8 C pz 307 -16.050082 11 C pz
103 12.512775 4 C py 217 12.117245 8 C s
130 -10.110620 5 C s 372 -9.991803 14 N s
104 -9.765390 4 C pz 162 9.627741 6 C pz
101 -9.205196 4 C s 160 8.813726 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181471D-01
MO Center= 2.3D-01, 8.2D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.688890 10 C s 335 5.499561 12 C py
336 -5.301559 12 C pz 133 -4.906150 5 C pz
104 4.797156 4 C pz 352 -4.236437 13 H s
305 4.062084 11 C px 155 3.473903 6 C s
271 3.448799 10 C s 449 3.316985 17 H s
Vector 117 Occ=0.000000D+00 E= 4.222895D-01
MO Center= -3.5D-01, -4.9D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.167486 6 C py 459 8.062242 18 H s
307 -7.995520 11 C pz 217 -6.111438 8 C s
305 5.973856 11 C px 14 5.328432 1 O s
306 5.242295 11 C py 45 4.963283 2 N py
46 -4.838458 2 N pz 162 -4.557480 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.237291D-01
MO Center= -7.2D-01, -6.3D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.636387 4 C py 220 7.436478 8 C pz
161 7.311754 6 C py 307 -6.039140 11 C pz
217 5.962724 8 C s 131 5.184280 5 C px
45 -5.028949 2 N py 372 -5.011037 14 N s
459 4.987385 18 H s 335 -4.832452 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336439D-01
MO Center= -2.5D-01, -2.0D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.736040 14 N py 217 7.238068 8 C s
104 -6.712033 4 C pz 133 6.431077 5 C pz
430 6.383983 16 O s 131 6.313807 5 C px
219 -6.077111 8 C py 401 -6.099037 15 O s
306 -6.059806 11 C py 449 -4.859924 17 H s
Vector 120 Occ=0.000000D+00 E= 4.388024D-01
MO Center= 2.4D-01, -3.3D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.120214 5 C py 220 8.212806 8 C pz
217 6.497288 8 C s 162 6.192067 6 C pz
449 5.976951 17 H s 160 5.395172 6 C px
336 -5.377000 12 C pz 161 -5.124272 6 C py
126 -4.878910 5 C s 102 4.791443 4 C px
Vector 121 Occ=0.000000D+00 E= 4.431389D-01
MO Center= -2.0D-01, 4.0D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -8.494850 12 C py 306 8.195256 11 C py
219 -6.803754 8 C py 46 5.937446 2 N pz
72 4.409722 3 O s 45 -4.278484 2 N py
329 -4.029063 12 C s 372 -4.025396 14 N s
275 -3.948292 10 C s 14 -3.793419 1 O s
Vector 122 Occ=0.000000D+00 E= 4.447758D-01
MO Center= -1.5D-01, 1.2D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.174465 6 C pz 132 10.019824 5 C py
219 -9.851790 8 C py 131 8.998919 5 C px
217 7.128149 8 C s 220 6.767795 8 C pz
104 -6.414205 4 C pz 130 -6.125250 5 C s
305 -5.866040 11 C px 101 -5.456313 4 C s
Vector 123 Occ=0.000000D+00 E= 4.511975D-01
MO Center= 3.0D-02, -3.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.212290 4 C pz 220 -8.567193 8 C pz
133 -7.301349 5 C pz 372 -6.950908 14 N s
219 6.851249 8 C py 374 6.862629 14 N py
336 -6.489299 12 C pz 430 5.400508 16 O s
306 -5.229584 11 C py 335 5.218222 12 C py
Vector 124 Occ=0.000000D+00 E= 4.527523D-01
MO Center= -1.1D+00, -8.5D-02, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.219939 10 C s 218 8.920430 8 C px
220 -6.827132 8 C pz 160 -6.699380 6 C px
375 5.926133 14 N pz 305 -5.081054 11 C px
372 -5.003044 14 N s 130 4.813749 5 C s
307 -4.798570 11 C pz 430 4.658786 16 O s
Vector 125 Occ=0.000000D+00 E= 4.591969D-01
MO Center= -1.6D+00, -7.4D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.748667 8 C pz 307 -9.751675 11 C pz
217 7.151181 8 C s 159 6.967745 6 C s
188 -4.714842 7 O s 213 4.191143 8 C s
131 4.166225 5 C px 248 -4.149761 9 O py
132 3.936688 5 C py 499 -3.931758 22 H s
Vector 126 Occ=0.000000D+00 E= 4.642882D-01
MO Center= -6.0D-01, 3.9D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.328796 8 C pz 43 8.278975 2 N s
307 -7.028642 11 C pz 162 -6.607340 6 C pz
14 -5.818028 1 O s 372 -5.458104 14 N s
102 4.929361 4 C px 104 -4.026202 4 C pz
335 3.981166 12 C py 46 3.939639 2 N pz
Vector 127 Occ=0.000000D+00 E= 4.669611D-01
MO Center= 2.4D-01, -9.1D-02, 6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.694619 8 C s 103 14.278736 4 C py
219 -12.917944 8 C py 131 12.195174 5 C px
162 10.308266 6 C pz 220 10.151699 8 C pz
130 -9.277504 5 C s 101 -8.327103 4 C s
159 8.309686 6 C s 45 -7.984913 2 N py
Vector 128 Occ=0.000000D+00 E= 4.741072D-01
MO Center= -8.8D-02, -4.1D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.113933 2 N s 131 10.066834 5 C px
162 8.550388 6 C pz 336 -7.364673 12 C pz
217 6.892486 8 C s 72 -5.810497 3 O s
449 -5.242258 17 H s 133 5.188743 5 C pz
219 -5.128770 8 C py 102 -4.793618 4 C px
Vector 129 Occ=0.000000D+00 E= 4.779423D-01
MO Center= -2.2D-01, -1.3D-02, -7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.807199 8 C pz 131 8.165799 5 C px
372 -7.457107 14 N s 217 6.720538 8 C s
43 6.462094 2 N s 101 -5.921867 4 C s
375 -5.379200 14 N pz 130 -5.166333 5 C s
103 4.946333 4 C py 159 4.595424 6 C s
Vector 130 Occ=0.000000D+00 E= 4.807276D-01
MO Center= 1.9D-01, 4.4D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.714725 8 C pz 104 -11.792143 4 C pz
131 10.565639 5 C px 307 -9.363342 11 C pz
217 8.893180 8 C s 372 8.415707 14 N s
130 -7.180689 5 C s 132 7.109625 5 C py
162 7.056733 6 C pz 101 -6.934589 4 C s
Vector 131 Occ=0.000000D+00 E= 4.860673D-01
MO Center= -4.0D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.587040 14 N s 43 8.062065 2 N s
430 -6.142752 16 O s 161 5.646790 6 C py
307 4.981740 11 C pz 220 -4.918969 8 C pz
219 -4.242181 8 C py 335 4.144212 12 C py
459 4.071634 18 H s 218 -3.872628 8 C px
Vector 132 Occ=0.000000D+00 E= 4.931943D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.810257 6 C px 131 14.734934 5 C px
217 13.774557 8 C s 220 12.331001 8 C pz
132 11.902135 5 C py 101 -10.525691 4 C s
133 9.996092 5 C pz 130 -9.661779 5 C s
162 9.686941 6 C pz 334 -9.611094 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992852D-01
MO Center= -7.2D-01, -2.0D-01, -8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.265958 14 N s 162 -8.921041 6 C pz
220 -8.770299 8 C pz 217 -8.251426 8 C s
218 8.042601 8 C px 188 7.518316 7 O s
307 7.162616 11 C pz 132 -6.731877 5 C py
401 -6.711730 15 O s 160 -6.650974 6 C px
Vector 134 Occ=0.000000D+00 E= 5.044209D-01
MO Center= -1.8D-02, 1.4D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.953147 14 N s 43 12.848327 2 N s
217 -10.238508 8 C s 131 -9.388492 5 C px
103 -9.267367 4 C py 160 -9.162666 6 C px
72 -7.934843 3 O s 130 7.084455 5 C s
430 -7.092082 16 O s 132 -7.020183 5 C py
center of mass
--------------
x = -0.11116767 y = -0.07672090 z = 0.03588557
moments of inertia (a.u.)
------------------
4228.659772697282 -838.174782100988 -1137.568037996457
-838.174782100988 4202.254271882326 -245.003602545631
-1137.568037996457 -245.003602545631 2944.632642232681
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.091306 7.737777 7.737777 -15.384248
1 0 1 0 -0.972440 8.764572 8.764572 -18.501585
1 0 0 1 -0.612676 -1.603880 -1.603880 2.595085
2 2 0 0 -83.602146 -415.568152 -415.568152 747.534158
2 1 1 0 -8.183059 -222.888991 -222.888991 437.594924
2 1 0 1 -9.447361 -290.510597 -290.510597 571.573833
2 0 2 0 -73.968892 -444.223903 -444.223903 814.478914
2 0 1 1 3.331544 -70.554234 -70.554234 144.440012
2 0 0 2 -90.540339 -754.159289 -754.159289 1417.778239
Line search:
step= 1.00 grad=-2.0D-06 hess= 7.8D-07 energy= -831.899550 mode=accept
new step= 1.00 predicted energy= -831.899550
--------
Step 23
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.29646705 0.38146667 3.04230629
2 N 7.0000 1.87871783 0.98484430 2.05119201
3 O 8.0000 2.31358659 2.08820618 1.71276238
4 C 6.0000 0.82344146 0.36292797 1.24448059
5 C 6.0000 0.31400126 -0.85920517 1.64510039
6 C 6.0000 -0.90268045 -1.37975784 0.99277784
7 O 8.0000 -2.16924884 -0.98011159 1.70445013
8 C 6.0000 -0.91391416 -0.97460995 -0.43506451
9 O 8.0000 -1.63807518 -1.76693761 -1.30260774
10 C 6.0000 -0.87694001 -2.75900289 -1.98632395
11 C 6.0000 -0.37082883 0.25330548 -0.79300925
12 C 6.0000 0.43906338 1.01036948 0.06899367
13 H 1.0000 0.79374777 1.98632830 -0.20075882
14 N 7.0000 -0.59860009 0.81773593 -2.12217508
15 O 8.0000 -0.73409687 2.03941900 -2.21301562
16 O 8.0000 -0.63370486 0.06392687 -3.09448631
17 H 1.0000 0.74756043 -1.38015970 2.48210855
18 H 1.0000 -0.97372408 -2.46446414 1.07254931
19 H 1.0000 -2.12268705 -0.02332554 1.80039774
20 H 1.0000 -1.58210726 -3.32804829 -2.59150925
21 H 1.0000 -0.38700955 -3.43292037 -1.27658657
22 H 1.0000 -0.12987738 -2.29800845 -2.63306124
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1028.9843023531
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.3842477178 -18.5015850796 2.5950848816
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69605E-07
Largest S eigenvalue : 6.10635E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.70D-07 1.52D-06 2.20D-06 5.58D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3246.9
Time prior to 1st pass: 3246.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995504498 -1.86D+03 4.11D-07 1.93D-08 3256.7
d= 0,ls=0.0,diis 2 -831.8995504454 4.38D-09 9.69D-07 6.74D-08 3266.5
Total DFT energy = -831.899550445373
One electron energy = -3196.629953887395
Coulomb energy = 1441.854762172415
Exchange-Corr. energy = -106.108661083533
Nuclear repulsion energy = 1028.984302353139
Numeric. integr. density = 112.000044403782
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004208D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108018D+00
MO Center= -6.4D-01, 9.3D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389666 14 N s 422 0.269511 16 O s
393 0.265862 15 O s 368 0.164177 14 N s
426 0.158357 16 O s 397 0.152329 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101980D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390567 2 N s 6 0.267829 1 O s
64 0.267312 3 O s 10 0.157286 1 O s
68 0.156209 3 O s 39 0.150513 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396178D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.435429 9 O s 242 0.274737 9 O s
393 -0.185945 15 O s 422 0.163171 16 O s
Vector 19 Occ=2.000000D+00 E=-9.306067D-01
MO Center= -8.3D-01, 3.0D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.320369 16 O s 393 0.308348 15 O s
238 0.245809 9 O s 426 -0.229892 16 O s
397 0.217024 15 O s 366 0.163678 14 N py
242 0.162723 9 O s
Vector 20 Occ=2.000000D+00 E=-9.266175D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357320 1 O s 64 -0.357667 3 O s
10 0.264435 1 O s 68 -0.264783 3 O s
37 -0.164037 2 N py
Vector 21 Occ=2.000000D+00 E=-8.706900D-01
MO Center= -1.9D+00, -8.9D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503031 7 O s 184 0.348172 7 O s
176 -0.170744 7 O s 151 0.168253 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489856D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251242 11 C s 93 0.241515 4 C s
325 0.212399 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938723D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248525 4 C s 296 -0.242648 11 C s
372 0.157394 14 N s
Vector 24 Occ=2.000000D+00 E=-6.437946D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267631 6 C s 209 0.203694 8 C s
122 0.161842 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000820D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352216 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759224D-01
MO Center= 8.8D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286839 12 C s 364 -0.221259 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362593D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211977 5 C s 209 0.206503 8 C s
267 0.198977 10 C s 35 0.194764 2 N s
238 -0.163709 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008244D-01
MO Center= -4.7D-01, -4.2D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249277 6 C s 325 0.171909 12 C s
Vector 29 Occ=2.000000D+00 E=-4.588437D-01
MO Center= 5.6D-02, 4.4D-01, -8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217023 16 O s 422 0.200128 16 O s
364 -0.195335 14 N s 397 0.168578 15 O s
393 0.159210 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449664D-01
MO Center= 9.1D-01, 7.5D-01, 5.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.190723 1 O s 68 0.181610 3 O s
6 0.174196 1 O s 64 0.165234 3 O s
35 -0.161441 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171058D-01
MO Center= -5.6D-01, 3.3D-01, -1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272541 14 N px 361 0.179397 14 N px
220 0.173321 8 C pz 369 0.172362 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088691D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229615 2 N px 38 -0.192636 2 N pz
32 0.150707 2 N px
Vector 33 Occ=2.000000D+00 E=-4.040860D-01
MO Center= -4.4D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143293 9 O pz 240 0.139033 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016267D-01
MO Center= -3.3D-04, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215369 15 O s 366 0.196888 14 N py
395 -0.184851 15 O py 426 0.182567 16 O s
393 -0.178984 15 O s 425 -0.157282 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930392D-01
MO Center= 1.4D+00, 9.5D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.225140 1 O s 68 -0.196342 3 O s
6 0.180251 1 O s 9 0.162529 1 O pz
37 0.158035 2 N py 64 -0.156194 3 O s
38 -0.154038 2 N pz 66 -0.153504 3 O py
Vector 36 Occ=2.000000D+00 E=-3.816301D-01
MO Center= 3.6D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188815 4 C s
Vector 37 Occ=2.000000D+00 E=-3.677785D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211877 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552641D-01
MO Center= -5.3D-01, -1.2D+00, -4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159874 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493714D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.190161 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.190245D-01
MO Center= -3.7D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.147211 10 C py 497 0.134290 22 H s
Vector 41 Occ=2.000000D+00 E=-3.073643D-01
MO Center= -8.6D-01, -1.3D+00, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182685 6 C py 181 0.160364 7 O px
Vector 42 Occ=2.000000D+00 E=-3.018294D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147190 12 C py 209 0.134013 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628890D-01
MO Center= -6.7D-02, -6.1D-01, 8.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167101 17 H s 125 0.155308 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.442096D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243220 9 O px 243 0.213241 9 O px
235 0.167813 9 O px 268 -0.159766 10 C px
477 0.158107 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354516D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178902 7 O py 184 -0.175561 7 O s
457 0.153731 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172767D-01
MO Center= -3.6D-01, 6.4D-02, 2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144124 12 C px
Vector 47 Occ=2.000000D+00 E=-2.021281D-01
MO Center= -5.4D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.221978 15 O px 398 0.200253 15 O px
425 0.177432 16 O pz 423 -0.162907 16 O px
396 0.161332 15 O pz 429 0.156407 16 O pz
390 0.153170 15 O px 400 0.150082 15 O pz
Vector 48 Occ=2.000000D+00 E=-1.976047D-01
MO Center= -3.6D-01, 7.8D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.246990 16 O px 372 0.235502 14 N s
427 -0.225638 16 O px 394 0.210850 15 O px
398 0.193560 15 O px 307 0.185783 11 C pz
419 -0.170093 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948992D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237178 3 O px 69 0.216802 3 O px
7 -0.203119 1 O px 11 -0.185551 1 O px
9 0.182664 1 O pz 13 0.164732 1 O pz
67 -0.164049 3 O pz 61 0.163170 3 O px
Vector 50 Occ=2.000000D+00 E=-1.923607D-01
MO Center= 1.4D+00, 1.2D+00, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188151 3 O pz 7 0.181216 1 O px
71 0.180319 3 O pz 11 0.163497 1 O px
43 0.163981 2 N s 65 0.160816 3 O px
396 0.155359 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.794982D-01
MO Center= -6.3D-01, 4.0D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.244853 16 O py 396 0.240754 15 O pz
400 0.227280 15 O pz 428 0.220142 16 O py
420 0.171537 16 O py 392 0.166414 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.750395D-01
MO Center= -1.2D+00, -7.3D-01, -4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.189777 8 C py 162 0.184520 6 C pz
183 0.184437 7 O pz 187 0.173282 7 O pz
241 0.157292 9 O pz 181 0.150327 7 O px
396 0.150489 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716771D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261292 1 O py 67 -0.255778 3 O pz
12 0.237146 1 O py 71 -0.234657 3 O pz
4 0.182668 1 O py 131 -0.182148 5 C px
7 0.177842 1 O px 63 -0.177949 3 O pz
11 0.171839 1 O px 65 -0.161055 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441932D-01
MO Center= -1.4D+00, -1.2D+00, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.249156 7 O pz 187 0.244072 7 O pz
241 -0.200882 9 O pz 245 -0.200107 9 O pz
179 0.173606 7 O pz 244 0.150489 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310800D-01
MO Center= -1.2D-01, -4.7D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180523 11 C px
Vector 56 Occ=2.000000D+00 E=-4.953633D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182018 8 C px 330 -0.182275 12 C px
214 0.181184 8 C px 326 -0.176631 12 C px
219 -0.154604 8 C py
Vector 57 Occ=0.000000D+00 E= 3.320102D-02
MO Center= 1.5D+00, 9.1D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280202 8 C pz 40 -0.250831 2 N px
161 0.233051 6 C py 36 -0.215654 2 N px
42 0.204476 2 N pz 38 0.174425 2 N pz
69 0.167706 3 O px 162 0.168510 6 C pz
11 0.163439 1 O px 307 -0.163809 11 C pz
Vector 58 Occ=0.000000D+00 E= 3.632473D-02
MO Center= -4.6D-01, 5.4D-01, -1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.364759 14 N px 365 0.311732 14 N px
275 0.298781 10 C s 427 -0.243807 16 O px
398 -0.240830 15 O px 372 -0.239417 14 N s
271 0.228080 10 C s 423 -0.214522 16 O px
394 -0.212303 15 O px 499 -0.211491 22 H s
Vector 59 Occ=0.000000D+00 E= 8.275153D-02
MO Center= -6.7D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.292843 10 C s 479 -2.056587 20 H s
220 1.739017 8 C pz 489 -1.680970 21 H s
219 1.314899 8 C py 499 -1.280565 22 H s
161 -1.146414 6 C py 459 -1.113385 18 H s
271 0.909281 10 C s 246 -0.842042 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034286D-01
MO Center= -3.1D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.815822 17 H s 133 -2.758884 5 C pz
479 -2.397133 20 H s 459 2.272541 18 H s
131 -2.151614 5 C px 275 1.998426 10 C s
102 1.792040 4 C px 161 1.798890 6 C py
217 -1.494035 8 C s 43 -1.407722 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103707D-01
MO Center= -1.3D+00, -3.4D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.989171 13 H s 161 2.825511 6 C py
459 2.379713 18 H s 335 2.321186 12 C py
479 -2.226272 20 H s 489 2.121290 21 H s
469 -1.828061 19 H s 133 -1.277131 5 C pz
449 1.191479 17 H s 131 -1.053914 5 C px
Vector 62 Occ=0.000000D+00 E= 1.166039D-01
MO Center= -3.6D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.409060 10 C s 459 3.744332 18 H s
479 3.437609 20 H s 499 -3.425029 22 H s
219 3.084861 8 C py 335 3.023778 12 C py
352 -3.034752 13 H s 217 -2.619450 8 C s
489 -2.453583 21 H s 103 -2.066893 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280981D-01
MO Center= -4.5D-01, 2.1D-01, 2.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.369861 13 H s 335 -3.299946 12 C py
275 2.978766 10 C s 220 2.900778 8 C pz
479 2.565929 20 H s 307 -2.416943 11 C pz
449 2.293107 17 H s 489 -2.253607 21 H s
469 -2.014229 19 H s 333 -1.891427 12 C s
Vector 64 Occ=0.000000D+00 E= 1.299972D-01
MO Center= 6.0D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.574950 17 H s 133 -5.350994 5 C pz
459 -4.765330 18 H s 131 -4.490998 5 C px
352 -4.346585 13 H s 161 -4.182276 6 C py
335 3.711360 12 C py 219 2.832603 8 C py
132 2.090734 5 C py 104 2.018501 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.379072D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.679824 18 H s 499 3.241893 22 H s
489 -2.769846 21 H s 161 2.348506 6 C py
352 -2.333733 13 H s 335 1.646530 12 C py
278 1.186086 10 C pz 449 -1.153432 17 H s
131 0.995836 5 C px 104 -0.884663 4 C pz
Vector 66 Occ=0.000000D+00 E= 1.413466D-01
MO Center= -2.8D-01, -8.2D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.748875 18 H s 161 2.989253 6 C py
104 -2.235967 4 C pz 499 2.246272 22 H s
307 -1.944815 11 C pz 489 -1.652445 21 H s
372 -1.521032 14 N s 479 -1.526297 20 H s
219 -1.389615 8 C py 275 1.352697 10 C s
Vector 67 Occ=0.000000D+00 E= 1.474893D-01
MO Center= -7.8D-02, -2.0D+00, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.026899 18 H s 219 4.826851 8 C py
43 -3.946291 2 N s 275 3.667521 10 C s
217 -3.145746 8 C s 104 3.123304 4 C pz
130 3.088643 5 C s 131 -3.022241 5 C px
277 2.969109 10 C py 489 2.977436 21 H s
Vector 68 Occ=0.000000D+00 E= 1.630972D-01
MO Center= 3.3D-01, 1.0D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.659241 2 N s 459 -4.753036 18 H s
102 -4.454596 4 C px 104 -4.220527 4 C pz
161 -3.856052 6 C py 449 3.526590 17 H s
307 -3.475495 11 C pz 489 2.955780 21 H s
499 -2.207098 22 H s 372 -2.173434 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800382D-01
MO Center= -2.6D-01, -1.8D+00, 5.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.772614 18 H s 449 3.474896 17 H s
160 -3.392668 6 C px 131 -3.105526 5 C px
133 -2.362540 5 C pz 372 -2.315485 14 N s
307 -2.277217 11 C pz 103 -1.942218 4 C py
335 1.848412 12 C py 499 1.844545 22 H s
Vector 70 Occ=0.000000D+00 E= 1.810205D-01
MO Center= 5.0D-02, -8.3D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.440639 6 C py 372 -3.893970 14 N s
307 -3.526153 11 C pz 479 3.505869 20 H s
489 -3.207706 21 H s 459 2.974026 18 H s
276 2.641284 10 C px 306 2.093477 11 C py
430 2.052997 16 O s 275 1.902565 10 C s
Vector 71 Occ=0.000000D+00 E= 1.869750D-01
MO Center= -8.1D-02, 1.3D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.010280 11 C pz 372 5.732888 14 N s
217 -4.524321 8 C s 459 -4.403937 18 H s
161 -4.235228 6 C py 103 -3.828612 4 C py
352 3.647735 13 H s 304 -3.267697 11 C s
159 -2.956117 6 C s 219 2.805686 8 C py
Vector 72 Occ=0.000000D+00 E= 1.902406D-01
MO Center= -3.1D-01, -1.2D+00, 6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.694966 10 C s 161 -5.647081 6 C py
459 -5.035004 18 H s 220 4.969477 8 C pz
219 3.935684 8 C py 278 2.689427 10 C pz
132 2.473352 5 C py 130 -2.367340 5 C s
306 -2.345001 11 C py 102 -2.225769 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979697D-01
MO Center= -7.7D-01, 5.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.839344 2 N s 220 -4.970242 8 C pz
275 -4.852958 10 C s 307 4.159998 11 C pz
372 4.036086 14 N s 103 -2.732054 4 C py
217 -2.738263 8 C s 102 -2.675333 4 C px
72 -2.616590 3 O s 159 -2.419128 6 C s
Vector 74 Occ=0.000000D+00 E= 2.005939D-01
MO Center= -9.3D-01, -4.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.788440 8 C pz 275 6.682577 10 C s
131 3.849454 5 C px 277 3.607430 10 C py
459 -3.443481 18 H s 219 3.090101 8 C py
162 2.998945 6 C pz 499 -2.881045 22 H s
489 2.855271 21 H s 372 2.520816 14 N s
Vector 75 Occ=0.000000D+00 E= 2.008817D-01
MO Center= -2.4D-01, -2.7D+00, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.424696 10 C s 161 -6.826387 6 C py
459 -5.484592 18 H s 43 5.285237 2 N s
219 5.250974 8 C py 103 -3.920214 4 C py
102 -3.716984 4 C px 489 -3.556559 21 H s
130 3.450714 5 C s 217 -3.458743 8 C s
Vector 76 Occ=0.000000D+00 E= 2.100963D-01
MO Center= -5.0D-01, -1.4D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.840523 6 C pz 217 6.629114 8 C s
131 4.475524 5 C px 459 -4.478252 18 H s
275 -4.206066 10 C s 306 -3.729651 11 C py
159 3.565901 6 C s 336 -2.845572 12 C pz
489 2.771234 21 H s 102 -2.753220 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148549D-01
MO Center= -5.0D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.072508 10 C s 372 -6.650760 14 N s
307 -6.225556 11 C pz 479 -4.782595 20 H s
161 4.661934 6 C py 220 4.561999 8 C pz
132 4.100002 5 C py 401 4.094600 15 O s
217 3.856906 8 C s 101 -3.678875 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196627D-01
MO Center= -2.3D-02, -7.0D-02, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.544989 10 C s 401 -4.500346 15 O s
132 3.540584 5 C py 499 -3.442384 22 H s
334 -3.290271 12 C px 102 2.974793 4 C px
305 2.901542 11 C px 372 2.768692 14 N s
374 2.744622 14 N py 489 -2.721059 21 H s
Vector 79 Occ=0.000000D+00 E= 2.212866D-01
MO Center= -5.6D-01, -4.8D-01, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.607874 14 N s 43 7.020803 2 N s
307 -6.798440 11 C pz 104 -6.618167 4 C pz
219 5.593715 8 C py 160 5.351344 6 C px
220 4.757982 8 C pz 336 3.417476 12 C pz
133 3.355473 5 C pz 275 3.245565 10 C s
Vector 80 Occ=0.000000D+00 E= 2.287931D-01
MO Center= 3.2D-01, -7.3D-01, 4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.825666 8 C py 275 10.523225 10 C s
217 -9.878881 8 C s 131 -7.846253 5 C px
335 7.666015 12 C py 103 -6.666172 4 C py
162 -6.633020 6 C pz 305 6.319909 11 C px
133 -5.540486 5 C pz 352 -5.520161 13 H s
Vector 81 Occ=0.000000D+00 E= 2.335507D-01
MO Center= 2.0D-01, -7.5D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.152684 10 C s 217 -7.977644 8 C s
132 -7.340377 5 C py 220 -6.693303 8 C pz
131 -6.050218 5 C px 104 6.000808 4 C pz
219 5.697821 8 C py 130 5.329735 5 C s
159 -5.163971 6 C s 14 4.917591 1 O s
Vector 82 Occ=0.000000D+00 E= 2.395842D-01
MO Center= 2.4D-01, 3.0D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.408518 2 N s 220 6.069794 8 C pz
102 -5.907878 4 C px 131 5.781620 5 C px
161 4.150876 6 C py 101 -3.853884 4 C s
72 -3.732717 3 O s 14 -3.671853 1 O s
104 -3.637003 4 C pz 218 3.357091 8 C px
Vector 83 Occ=0.000000D+00 E= 2.410692D-01
MO Center= 3.2D-02, 5.2D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.245369 12 C py 352 -8.129447 13 H s
43 6.574783 2 N s 218 5.682422 8 C px
161 3.584963 6 C py 275 -3.537128 10 C s
499 3.476434 22 H s 305 -3.441180 11 C px
334 3.302920 12 C px 306 -3.179825 11 C py
Vector 84 Occ=0.000000D+00 E= 2.443362D-01
MO Center= -1.4D-01, -1.0D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.682763 10 C s 449 6.439700 17 H s
459 -5.751372 18 H s 217 -5.631868 8 C s
161 -4.780971 6 C py 103 -4.453194 4 C py
306 4.198855 11 C py 133 -4.048458 5 C pz
131 -3.806465 5 C px 219 3.814640 8 C py
Vector 85 Occ=0.000000D+00 E= 2.515925D-01
MO Center= -8.1D-01, -7.5D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.122212 6 C pz 160 7.358483 6 C px
130 -6.570899 5 C s 335 -5.558650 12 C py
103 5.125734 4 C py 430 5.059736 16 O s
219 -4.854327 8 C py 217 4.651579 8 C s
218 -4.602613 8 C px 131 4.505370 5 C px
Vector 86 Occ=0.000000D+00 E= 2.526089D-01
MO Center= 1.5D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.861127 5 C pz 449 -10.010012 17 H s
459 8.644909 18 H s 43 6.654385 2 N s
161 6.324862 6 C py 131 5.986761 5 C px
104 -5.867794 4 C pz 275 5.691796 10 C s
220 3.181481 8 C pz 336 2.862370 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586712D-01
MO Center= 7.5D-02, -3.9D-01, 8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.895471 6 C pz 131 10.394702 5 C px
220 9.670885 8 C pz 217 9.034426 8 C s
130 -6.763746 5 C s 159 6.765220 6 C s
459 -6.130598 18 H s 101 -6.083722 4 C s
104 -6.112486 4 C pz 103 6.045770 4 C py
Vector 88 Occ=0.000000D+00 E= 2.677762D-01
MO Center= -3.5D-01, 9.2D-02, 6.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.053892 5 C px 305 -9.470970 11 C px
102 -7.685354 4 C px 162 7.027675 6 C pz
132 6.056671 5 C py 372 -5.914233 14 N s
217 4.936166 8 C s 334 4.327226 12 C px
101 -4.251955 4 C s 219 -4.111640 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683792D-01
MO Center= -3.9D-01, -8.1D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.593606 14 N s 160 8.120169 6 C px
162 7.331086 6 C pz 130 -6.184089 5 C s
218 -5.998607 8 C px 430 -5.934358 16 O s
489 -5.888295 21 H s 459 5.343724 18 H s
217 5.209817 8 C s 307 4.698456 11 C pz
Vector 90 Occ=0.000000D+00 E= 2.772781D-01
MO Center= -2.2D-01, -4.5D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.611882 6 C pz 336 -7.890771 12 C pz
131 7.515449 5 C px 217 5.719057 8 C s
307 5.375437 11 C pz 132 4.485386 5 C py
219 -4.201383 8 C py 102 -4.034070 4 C px
352 -3.968593 13 H s 103 3.730579 4 C py
Vector 91 Occ=0.000000D+00 E= 2.827638D-01
MO Center= 1.8D-01, -1.1D+00, -9.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.495974 1 O s 132 5.613367 5 C py
104 5.580394 4 C pz 336 -5.353197 12 C pz
45 5.281806 2 N py 334 -5.091412 12 C px
46 -5.056559 2 N pz 43 -4.933400 2 N s
161 -4.649491 6 C py 218 -3.923000 8 C px
Vector 92 Occ=0.000000D+00 E= 2.857450D-01
MO Center= -1.1D-01, -2.4D-02, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.458794 14 N s 220 -12.507152 8 C pz
307 11.273850 11 C pz 132 -8.035137 5 C py
217 -7.527620 8 C s 131 -7.486449 5 C px
159 -6.557937 6 C s 162 -6.586840 6 C pz
72 5.757040 3 O s 160 -5.750108 6 C px
Vector 93 Occ=0.000000D+00 E= 2.866592D-01
MO Center= 1.6D-01, 7.2D-02, 6.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.144252 8 C s 131 20.937640 5 C px
220 19.101168 8 C pz 132 18.764969 5 C py
162 17.915766 6 C pz 104 -17.728175 4 C pz
160 17.431937 6 C px 307 -16.080380 11 C pz
130 -15.907209 5 C s 101 -15.138710 4 C s
Vector 94 Occ=0.000000D+00 E= 2.910944D-01
MO Center= 4.3D-01, 2.1D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.065280 2 N s 102 -8.775545 4 C px
219 7.975146 8 C py 161 -7.840625 6 C py
372 6.416826 14 N s 306 -6.113567 11 C py
14 -5.517229 1 O s 104 -5.377188 4 C pz
103 -5.314085 4 C py 335 5.013657 12 C py
Vector 95 Occ=0.000000D+00 E= 2.956209D-01
MO Center= -2.2D-01, 3.9D-02, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.428983 11 C pz 103 -11.090201 4 C py
161 -8.876660 6 C py 220 -8.883434 8 C pz
372 8.215096 14 N s 217 -8.168653 8 C s
219 7.930710 8 C py 45 6.757515 2 N py
72 -6.778623 3 O s 104 6.039029 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025093D-01
MO Center= 2.8D-02, -1.1D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.655791 2 N s 220 -10.254276 8 C pz
372 -8.847581 14 N s 102 -8.620131 4 C px
219 -8.554808 8 C py 306 7.607044 11 C py
275 -7.304622 10 C s 14 -6.899039 1 O s
104 -6.816497 4 C pz 307 -6.617819 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069439D-01
MO Center= -2.3D-01, -1.3D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.123350 5 C px 372 12.796512 14 N s
162 11.259157 6 C pz 307 11.066096 11 C pz
219 -9.442493 8 C py 217 8.486461 8 C s
130 -8.337767 5 C s 336 -8.145361 12 C pz
43 7.336853 2 N s 101 -6.916797 4 C s
Vector 98 Occ=0.000000D+00 E= 3.139082D-01
MO Center= 4.0D-01, -4.7D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.731285 8 C py 307 7.718220 11 C pz
372 7.554407 14 N s 161 -6.042063 6 C py
217 -5.596035 8 C s 306 -5.463546 11 C py
275 5.151898 10 C s 131 -5.095789 5 C px
159 -4.762406 6 C s 103 -4.365476 4 C py
Vector 99 Occ=0.000000D+00 E= 3.246429D-01
MO Center= 3.5D-01, 1.2D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.372537 2 N s 104 -6.277766 4 C pz
220 5.438400 8 C pz 162 5.368419 6 C pz
372 -5.088612 14 N s 102 -4.525953 4 C px
130 -4.033922 5 C s 97 -3.865160 4 C s
307 -3.879614 11 C pz 459 -3.706180 18 H s
Vector 100 Occ=0.000000D+00 E= 3.304018D-01
MO Center= -5.5D-01, -6.2D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.863323 10 C s 219 10.901573 8 C py
162 -7.256821 6 C pz 307 -7.246009 11 C pz
336 7.191727 12 C pz 217 -6.262057 8 C s
220 6.025619 8 C pz 43 -5.964002 2 N s
160 -5.828936 6 C px 130 5.503277 5 C s
Vector 101 Occ=0.000000D+00 E= 3.355479D-01
MO Center= 2.7D-01, -4.8D-01, 6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.829912 8 C s 219 -17.819927 8 C py
103 14.856937 4 C py 43 -14.319303 2 N s
162 13.271686 6 C pz 131 12.045827 5 C px
160 11.928360 6 C px 130 -10.755718 5 C s
372 10.238994 14 N s 161 10.001723 6 C py
Vector 102 Occ=0.000000D+00 E= 3.401549D-01
MO Center= 4.1D-01, 3.2D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.446818 8 C s 104 10.095093 4 C pz
131 -9.889382 5 C px 162 -9.098930 6 C pz
219 9.008243 8 C py 372 7.774270 14 N s
220 -7.621584 8 C pz 130 7.103668 5 C s
132 -7.053928 5 C py 307 6.917918 11 C pz
Vector 103 Occ=0.000000D+00 E= 3.454242D-01
MO Center= -5.8D-01, -6.5D-02, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.232281 14 N s 43 6.659034 2 N s
307 5.798746 11 C pz 401 -5.714481 15 O s
304 -3.812194 11 C s 159 -3.696847 6 C s
306 -3.488238 11 C py 132 -3.448798 5 C py
213 -3.413275 8 C s 374 3.382612 14 N py
Vector 104 Occ=0.000000D+00 E= 3.532872D-01
MO Center= -4.1D-01, -3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.871314 10 C s 220 8.148003 8 C pz
307 -7.908458 11 C pz 104 -7.277549 4 C pz
43 5.991131 2 N s 336 5.712160 12 C pz
133 4.263183 5 C pz 306 3.910876 11 C py
271 3.533871 10 C s 305 -3.433047 11 C px
Vector 105 Occ=0.000000D+00 E= 3.623258D-01
MO Center= -1.8D-01, -6.9D-02, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.798037 8 C pz 275 13.115546 10 C s
131 10.698086 5 C px 307 -10.704805 11 C pz
132 9.842079 5 C py 101 -9.538959 4 C s
130 -9.011151 5 C s 160 8.794128 6 C px
162 8.664448 6 C pz 217 7.623621 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687283D-01
MO Center= -1.2D-01, -1.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.737220 5 C px 217 10.015865 8 C s
220 7.682343 8 C pz 132 7.161970 5 C py
162 6.855512 6 C pz 101 -6.786589 4 C s
372 -6.614171 14 N s 307 -6.484047 11 C pz
103 6.210124 4 C py 130 -6.099272 5 C s
Vector 107 Occ=0.000000D+00 E= 3.719204D-01
MO Center= -2.1D-01, 1.0D-01, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.406750 14 N s 336 4.374732 12 C pz
307 4.225331 11 C pz 46 4.160115 2 N pz
14 -4.110207 1 O s 45 -3.763843 2 N py
132 -3.756464 5 C py 133 3.580060 5 C pz
217 -3.439033 8 C s 72 3.354430 3 O s
Vector 108 Occ=0.000000D+00 E= 3.789908D-01
MO Center= 1.9D-01, 6.3D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.911828 12 C pz 131 -6.431954 5 C px
217 -6.255771 8 C s 103 -5.881361 4 C py
334 5.627978 12 C px 374 5.056638 14 N py
219 4.947131 8 C py 101 4.646870 4 C s
307 -4.630936 11 C pz 130 4.144149 5 C s
Vector 109 Occ=0.000000D+00 E= 3.813246D-01
MO Center= 6.0D-01, -2.3D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.395346 5 C px 220 14.054340 8 C pz
217 12.264117 8 C s 162 10.359738 6 C pz
132 10.035312 5 C py 306 -8.831467 11 C py
104 -8.260688 4 C pz 160 8.301963 6 C px
161 -8.186786 6 C py 101 -8.085978 4 C s
Vector 110 Occ=0.000000D+00 E= 3.853420D-01
MO Center= -4.6D-01, -2.4D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.681943 5 C px 220 8.964869 8 C pz
130 -8.868605 5 C s 217 8.574085 8 C s
162 8.499517 6 C pz 336 -8.536223 12 C pz
275 -8.351145 10 C s 160 7.903857 6 C px
218 -7.738066 8 C px 101 -7.183557 4 C s
Vector 111 Occ=0.000000D+00 E= 3.925490D-01
MO Center= 2.2D-02, -3.3D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.400224 10 C s 217 -8.008319 8 C s
132 -7.361174 5 C py 219 7.378073 8 C py
305 5.147514 11 C px 162 -4.882620 6 C pz
159 -4.601006 6 C s 131 -4.495663 5 C px
130 4.375534 5 C s 307 4.271272 11 C pz
Vector 112 Occ=0.000000D+00 E= 3.943470D-01
MO Center= 2.0D-01, 1.0D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.905491 5 C s 161 -8.832660 6 C py
220 -8.786375 8 C pz 219 8.567343 8 C py
104 7.669759 4 C pz 101 7.238713 4 C s
162 -6.023576 6 C pz 307 5.664903 11 C pz
43 -5.622077 2 N s 372 -5.273055 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967128D-01
MO Center= 2.6D-01, 3.8D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.083234 10 C s 220 9.195282 8 C pz
219 9.131346 8 C py 335 5.300718 12 C py
132 4.772413 5 C py 307 -4.724026 11 C pz
306 -4.030739 11 C py 305 3.731033 11 C px
130 -3.493617 5 C s 104 -3.418979 4 C pz
Vector 114 Occ=0.000000D+00 E= 4.017135D-01
MO Center= -2.4D-01, -1.8D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.630998 10 C s 220 10.494920 8 C pz
218 -9.170203 8 C px 335 -8.823239 12 C py
161 -8.085195 6 C py 130 -7.844453 5 C s
162 7.829742 6 C pz 334 -7.692062 12 C px
305 7.391820 11 C px 352 7.021837 13 H s
Vector 115 Occ=0.000000D+00 E= 4.159213D-01
MO Center= -6.8D-01, -3.0D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.991268 8 C pz 307 -16.050509 11 C pz
103 12.513141 4 C py 217 12.116670 8 C s
130 -10.110381 5 C s 372 -9.991875 14 N s
104 -9.766139 4 C pz 162 9.627346 6 C pz
101 -9.205179 4 C s 160 8.813113 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181481D-01
MO Center= 2.3D-01, 8.2D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.691410 10 C s 335 5.499145 12 C py
336 -5.301157 12 C pz 133 -4.906276 5 C pz
104 4.796593 4 C pz 352 -4.236387 13 H s
305 4.063319 11 C px 155 3.472840 6 C s
271 3.449468 10 C s 449 3.316905 17 H s
Vector 117 Occ=0.000000D+00 E= 4.222891D-01
MO Center= -3.5D-01, -4.9D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.165958 6 C py 459 8.061227 18 H s
307 -7.994169 11 C pz 217 -6.114075 8 C s
305 5.973559 11 C px 14 5.328995 1 O s
306 5.243239 11 C py 45 4.964848 2 N py
46 -4.837830 2 N pz 162 -4.558595 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.237308D-01
MO Center= -7.2D-01, -6.3D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.634499 4 C py 220 7.436229 8 C pz
161 7.314434 6 C py 307 -6.040475 11 C pz
217 5.959152 8 C s 131 5.182373 5 C px
45 -5.027649 2 N py 372 -5.011155 14 N s
459 4.989645 18 H s 335 -4.832131 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336444D-01
MO Center= -2.5D-01, -2.0D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.736585 14 N py 217 7.237959 8 C s
104 -6.712069 4 C pz 133 6.432664 5 C pz
430 6.384657 16 O s 131 6.314358 5 C px
219 -6.076587 8 C py 401 -6.098855 15 O s
306 -6.060089 11 C py 449 -4.861661 17 H s
Vector 120 Occ=0.000000D+00 E= 4.388027D-01
MO Center= 2.4D-01, -3.3D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.119846 5 C py 220 8.212982 8 C pz
217 6.499505 8 C s 162 6.193454 6 C pz
449 5.975700 17 H s 160 5.395635 6 C px
336 -5.376834 12 C pz 161 -5.122560 6 C py
126 -4.877963 5 C s 102 4.791261 4 C px
Vector 121 Occ=0.000000D+00 E= 4.431384D-01
MO Center= -2.0D-01, 4.0D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -8.495074 12 C py 306 8.194378 11 C py
219 -6.806924 8 C py 46 5.938022 2 N pz
72 4.409602 3 O s 45 -4.277921 2 N py
329 -4.029450 12 C s 372 -4.024245 14 N s
275 -3.949018 10 C s 14 -3.793516 1 O s
Vector 122 Occ=0.000000D+00 E= 4.447761D-01
MO Center= -1.5D-01, 1.2D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.174274 6 C pz 132 10.019769 5 C py
219 -9.849334 8 C py 131 8.997562 5 C px
217 7.127575 8 C s 220 6.767102 8 C pz
104 -6.411826 4 C pz 130 -6.124453 5 C s
305 -5.865441 11 C px 101 -5.455960 4 C s
Vector 123 Occ=0.000000D+00 E= 4.511986D-01
MO Center= 2.9D-02, -3.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.210791 4 C pz 220 -8.573686 8 C pz
133 -7.300439 5 C pz 372 -6.956984 14 N s
219 6.847757 8 C py 374 6.865282 14 N py
336 -6.484762 12 C pz 430 5.406222 16 O s
306 -5.226333 11 C py 335 5.219849 12 C py
Vector 124 Occ=0.000000D+00 E= 4.527515D-01
MO Center= -1.1D+00, -8.4D-02, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.217048 10 C s 218 8.920686 8 C px
220 -6.817223 8 C pz 160 -6.694777 6 C px
375 5.925639 14 N pz 305 -5.086489 11 C px
372 -4.994351 14 N s 130 4.810671 5 C s
307 -4.802013 11 C pz 430 4.652565 16 O s
Vector 125 Occ=0.000000D+00 E= 4.591975D-01
MO Center= -1.6D+00, -7.4D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.751141 8 C pz 307 -9.753440 11 C pz
217 7.153606 8 C s 159 6.969349 6 C s
188 -4.715697 7 O s 213 4.190645 8 C s
131 4.167474 5 C px 248 -4.149554 9 O py
132 3.936525 5 C py 499 -3.931677 22 H s
Vector 126 Occ=0.000000D+00 E= 4.642859D-01
MO Center= -6.0D-01, 3.9D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.325543 8 C pz 43 8.277667 2 N s
307 -7.026194 11 C pz 162 -6.609072 6 C pz
14 -5.817856 1 O s 372 -5.455592 14 N s
102 4.929568 4 C px 104 -4.025454 4 C pz
335 3.980973 12 C py 46 3.940675 2 N pz
Vector 127 Occ=0.000000D+00 E= 4.669609D-01
MO Center= 2.4D-01, -9.1D-02, 6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.694590 8 C s 103 14.278837 4 C py
219 -12.917767 8 C py 131 12.195202 5 C px
162 10.307704 6 C pz 220 10.152503 8 C pz
130 -9.278059 5 C s 101 -8.327483 4 C s
159 8.309425 6 C s 45 -7.985203 2 N py
Vector 128 Occ=0.000000D+00 E= 4.741072D-01
MO Center= -8.8D-02, -4.1D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.112952 2 N s 131 10.065250 5 C px
162 8.549891 6 C pz 336 -7.362710 12 C pz
217 6.890617 8 C s 72 -5.810370 3 O s
449 -5.242375 17 H s 133 5.188305 5 C pz
219 -5.128642 8 C py 102 -4.793327 4 C px
Vector 129 Occ=0.000000D+00 E= 4.779424D-01
MO Center= -2.2D-01, -1.3D-02, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.802874 8 C pz 131 8.162910 5 C px
372 -7.464206 14 N s 217 6.718634 8 C s
43 6.462567 2 N s 101 -5.919705 4 C s
375 -5.380081 14 N pz 130 -5.163262 5 C s
103 4.945511 4 C py 159 4.594866 6 C s
Vector 130 Occ=0.000000D+00 E= 4.807281D-01
MO Center= 1.9D-01, 4.3D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.718044 8 C pz 104 -11.795061 4 C pz
131 10.568572 5 C px 307 -9.362661 11 C pz
217 8.895019 8 C s 372 8.416677 14 N s
130 -7.183555 5 C s 132 7.112289 5 C py
162 7.056907 6 C pz 101 -6.937107 4 C s
Vector 131 Occ=0.000000D+00 E= 4.860689D-01
MO Center= -4.0D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.584201 14 N s 43 8.062481 2 N s
430 -6.142828 16 O s 161 5.646692 6 C py
307 4.983059 11 C pz 220 -4.920179 8 C pz
219 -4.242149 8 C py 335 4.143634 12 C py
459 4.071517 18 H s 218 -3.871626 8 C px
Vector 132 Occ=0.000000D+00 E= 4.931942D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.812086 6 C px 131 14.736098 5 C px
217 13.776291 8 C s 220 12.332015 8 C pz
132 11.903277 5 C py 101 -10.526837 4 C s
133 9.996220 5 C pz 130 -9.663271 5 C s
162 9.687972 6 C pz 334 -9.611640 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992878D-01
MO Center= -7.2D-01, -2.0D-01, -8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.267628 14 N s 162 -8.920051 6 C pz
220 -8.770501 8 C pz 217 -8.250314 8 C s
218 8.040868 8 C px 188 7.519174 7 O s
307 7.164810 11 C pz 132 -6.731144 5 C py
401 -6.713362 15 O s 160 -6.649339 6 C px
Vector 134 Occ=0.000000D+00 E= 5.044219D-01
MO Center= -1.8D-02, 1.4D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.954064 14 N s 43 12.848505 2 N s
217 -10.237732 8 C s 131 -9.387637 5 C px
103 -9.267538 4 C py 160 -9.161116 6 C px
72 -7.935290 3 O s 130 7.083848 5 C s
430 -7.091683 16 O s 132 -7.019434 5 C py
center of mass
--------------
x = -0.11116767 y = -0.07672090 z = 0.03588557
moments of inertia (a.u.)
------------------
4228.659772697282 -838.174782100988 -1137.568037996457
-838.174782100988 4202.254271882326 -245.003602545631
-1137.568037996457 -245.003602545631 2944.632642232681
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.091387 7.737817 7.737817 -15.384248
1 0 1 0 -0.973023 8.764281 8.764281 -18.501585
1 0 0 1 -0.613161 -1.604123 -1.604123 2.595085
2 2 0 0 -83.602546 -415.568352 -415.568352 747.534158
2 1 1 0 -8.181785 -222.888354 -222.888354 437.594924
2 1 0 1 -9.447259 -290.510546 -290.510546 571.573833
2 0 2 0 -73.970688 -444.224801 -444.224801 814.478914
2 0 1 1 3.334625 -70.552694 -70.552694 144.440012
2 0 0 2 -90.538773 -754.158506 -754.158506 1417.778239
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.339693 0.720867 5.749125 0.000025 -0.000041 0.000101
2 N 3.550262 1.861086 3.876191 -0.000006 0.000150 -0.000149
3 O 4.372045 3.946137 3.236652 -0.000015 -0.000098 0.000026
4 C 1.556079 0.685834 2.351727 0.000012 -0.000137 0.000055
5 C 0.593376 -1.623662 3.108789 -0.000126 0.000094 0.000091
6 C -1.705819 -2.607364 1.876078 0.000241 0.000036 -0.000078
7 O -4.099286 -1.852142 3.220944 -0.000042 0.000112 -0.000124
8 C -1.727047 -1.841746 -0.822153 -0.000027 -0.000223 0.000128
9 O -3.095513 -3.339028 -2.461572 -0.000007 0.000133 -0.000302
10 C -1.657176 -5.213759 -3.753608 -0.000043 -0.000064 0.000136
11 C -0.700765 0.478678 -1.498570 0.000005 0.000210 -0.000020
12 C 0.829709 1.909321 0.130379 -0.000035 -0.000022 0.000044
13 H 1.499966 3.753616 -0.379379 -0.000014 0.000042 0.000008
14 N -1.131190 1.545297 -4.010329 0.000039 0.000065 0.000138
15 O -1.387242 3.853943 -4.181993 0.000009 0.000058 -0.000025
16 O -1.197529 0.120804 -5.847731 -0.000039 -0.000096 -0.000170
17 H 1.412684 -2.608124 4.690505 0.000011 -0.000005 -0.000083
18 H -1.840072 -4.657162 2.026824 0.000009 -0.000071 0.000183
19 H -4.011297 -0.044079 3.402258 0.000029 -0.000099 0.000090
20 H -2.989749 -6.289099 -4.897242 -0.000027 -0.000066 -0.000009
21 H -0.731342 -6.487279 -2.412399 -0.000004 -0.000021 0.000016
22 H -0.245433 -4.342606 -4.975764 0.000005 0.000040 -0.000059
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.61 |
----------------------------------------
| WALL | 0.01 | 19.42 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -831.89955045 -1.2D-06 0.00019 0.00005 0.00192 0.00608 3435.4
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 1.23324 0.00011
2 Stretch 2 3 1.23331 -0.00010
3 Stretch 2 4 1.46669 -0.00000
4 Stretch 4 5 1.38334 -0.00005
5 Stretch 4 12 1.39596 0.00004
6 Stretch 5 6 1.47540 -0.00006
7 Stretch 5 17 1.07701 -0.00006
8 Stretch 6 7 1.50678 -0.00000
9 Stretch 6 8 1.48425 0.00009
10 Stretch 6 18 1.08995 0.00008
11 Stretch 7 19 0.96271 -0.00009
12 Stretch 8 9 1.38015 0.00016
13 Stretch 8 11 1.38955 0.00016
14 Stretch 9 10 1.42513 0.00000
15 Stretch 10 20 1.08964 0.00006
16 Stretch 10 21 1.09450 0.00002
17 Stretch 10 22 1.09036 0.00005
18 Stretch 11 12 1.40432 -0.00001
19 Stretch 11 14 1.46190 0.00006
20 Stretch 12 13 1.07288 0.00003
21 Stretch 14 15 1.23253 0.00006
22 Stretch 14 16 1.23079 0.00019
23 Bend 1 2 3 122.60207 -0.00001
24 Bend 1 2 4 118.57421 0.00000
25 Bend 2 4 5 118.70452 -0.00000
26 Bend 2 4 12 117.68472 -0.00004
27 Bend 3 2 4 118.82372 0.00001
28 Bend 4 5 6 119.16665 0.00004
29 Bend 4 5 17 120.27521 -0.00002
30 Bend 4 12 11 115.19150 0.00002
31 Bend 4 12 13 122.86025 -0.00001
32 Bend 5 4 12 123.51877 0.00004
33 Bend 5 6 7 113.00268 -0.00001
34 Bend 5 6 8 109.58848 0.00003
35 Bend 5 6 18 111.87075 -0.00003
36 Bend 6 5 17 120.32558 -0.00002
37 Bend 6 7 19 105.66528 0.00002
38 Bend 6 8 9 116.86956 0.00007
39 Bend 6 8 11 119.08213 -0.00007
40 Bend 7 6 8 112.06150 -0.00002
41 Bend 7 6 18 100.05526 -0.00001
42 Bend 8 6 18 109.97215 0.00004
43 Bend 8 9 10 114.89604 0.00006
44 Bend 8 11 12 122.93379 -0.00006
45 Bend 8 11 14 120.96400 0.00004
46 Bend 9 8 11 123.39836 0.00000
47 Bend 9 10 20 106.52061 0.00001
48 Bend 9 10 21 110.89117 -0.00000
49 Bend 9 10 22 110.86556 -0.00001
50 Bend 11 12 13 121.78420 -0.00001
51 Bend 11 14 15 117.82918 0.00000
52 Bend 11 14 16 119.09369 0.00002
53 Bend 12 11 14 116.09134 0.00002
54 Bend 15 14 16 123.07323 -0.00002
55 Bend 20 10 21 109.16469 -0.00002
56 Bend 20 10 22 109.55820 -0.00000
57 Bend 21 10 22 109.77083 0.00002
58 Torsion 1 2 4 5 1.62896 -0.00000
59 Torsion 1 2 4 12 -175.00773 -0.00002
60 Torsion 2 4 5 6 169.08689 0.00000
61 Torsion 2 4 5 17 -5.39124 -0.00000
62 Torsion 2 4 12 11 167.86593 -0.00001
63 Torsion 2 4 12 13 -7.54990 -0.00002
64 Torsion 3 2 4 5 -178.40331 -0.00000
65 Torsion 3 2 4 12 4.96000 -0.00002
66 Torsion 4 5 6 7 -91.53806 0.00001
67 Torsion 4 5 6 8 34.20740 -0.00000
68 Torsion 4 5 6 18 156.45004 0.00004
69 Torsion 4 12 11 8 8.78881 -0.00002
70 Torsion 4 12 11 14 -170.02084 -0.00002
71 Torsion 5 4 12 11 -8.59545 -0.00002
72 Torsion 5 4 12 13 175.98872 -0.00003
73 Torsion 5 6 7 19 52.45348 -0.00001
74 Torsion 5 6 8 9 154.99317 0.00002
75 Torsion 5 6 8 11 -33.92987 0.00002
76 Torsion 6 5 4 12 -14.48570 0.00002
77 Torsion 6 8 9 10 -95.47502 0.00007
78 Torsion 6 8 11 12 13.91408 -0.00001
79 Torsion 6 8 11 14 -167.33264 -0.00001
80 Torsion 7 6 5 17 82.93723 0.00001
81 Torsion 7 6 8 9 -78.72420 0.00001
82 Torsion 7 6 8 11 92.35276 0.00001
83 Torsion 8 6 5 17 -151.31731 0.00000
84 Torsion 8 6 7 19 -71.95223 -0.00003
85 Torsion 8 9 10 20 177.45823 -0.00003
86 Torsion 8 9 10 21 58.79076 -0.00001
87 Torsion 8 9 10 22 -63.41496 -0.00003
88 Torsion 8 11 12 13 -175.74109 -0.00001
89 Torsion 8 11 14 15 143.77529 0.00001
90 Torsion 8 11 14 16 -36.92122 0.00002
91 Torsion 9 8 6 18 31.62446 0.00001
92 Torsion 9 8 11 12 -175.62556 -0.00001
93 Torsion 9 8 11 14 3.12772 -0.00001
94 Torsion 10 9 8 11 93.86915 0.00009
95 Torsion 11 8 6 18 -157.29858 0.00001
96 Torsion 12 4 5 17 171.03617 0.00001
97 Torsion 12 11 14 15 -37.38980 0.00001
98 Torsion 12 11 14 16 141.91369 0.00002
99 Torsion 13 12 11 14 5.44925 -0.00001
100 Torsion 17 5 6 18 -29.07467 0.00005
101 Torsion 18 6 7 19 171.55011 -0.00006
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.71188E-07
Largest S eigenvalue : 6.11202E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.71D-07 1.52D-06 2.20D-06 5.58D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3288.2
Time prior to 1st pass: 3288.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995307240 -1.86D+03 4.60D-05 1.27D-04 3297.9
d= 0,ls=0.0,diis 2 -831.8995516994 -2.10D-05 1.36D-05 9.78D-06 3307.7
d= 0,ls=0.0,diis 3 -831.8995455657 6.13D-06 9.67D-06 7.37D-05 3317.5
d= 0,ls=0.0,diis 4 -831.8995527625 -7.20D-06 1.52D-06 5.06D-07 3327.2
d= 0,ls=0.0,diis 5 -831.8995527820 -1.96D-08 9.76D-07 2.99D-07 3337.0
Total DFT energy = -831.899552782031
One electron energy = -3196.770383536697
Coulomb energy = 1441.925988605571
Exchange-Corr. energy = -106.109366150358
Nuclear repulsion energy = 1029.054208299454
Numeric. integr. density = 112.000041476079
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004210D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452640 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108145D+00
MO Center= -6.4D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389633 14 N s 422 0.269641 16 O s
393 0.265698 15 O s 368 0.164218 14 N s
426 0.158497 16 O s 397 0.152227 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101893D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390586 2 N s 6 0.267491 1 O s
64 0.267641 3 O s 10 0.157044 1 O s
68 0.156446 3 O s 39 0.150517 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396796D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.434638 9 O s 242 0.274186 9 O s
393 -0.186924 15 O s 422 0.164126 16 O s
Vector 19 Occ=2.000000D+00 E=-9.306998D-01
MO Center= -8.3D-01, 2.9D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.319751 16 O s 393 0.307797 15 O s
238 0.247178 9 O s 426 -0.229558 16 O s
397 0.216678 15 O s 242 0.163624 9 O s
366 0.163446 14 N py
Vector 20 Occ=2.000000D+00 E=-9.265301D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357595 1 O s 64 -0.357424 3 O s
10 0.264585 1 O s 68 -0.264645 3 O s
37 -0.164026 2 N py
Vector 21 Occ=2.000000D+00 E=-8.707949D-01
MO Center= -1.9D+00, -8.9D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503050 7 O s 184 0.348080 7 O s
176 -0.170745 7 O s 151 0.168230 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489937D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251291 11 C s 93 0.241470 4 C s
325 0.212436 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938841D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248594 4 C s 296 -0.242564 11 C s
372 0.157590 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438098D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267508 6 C s 209 0.203741 8 C s
122 0.161752 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000680D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352052 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759095D-01
MO Center= 8.7D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286797 12 C s 364 -0.221154 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362477D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211829 5 C s 209 0.206604 8 C s
267 0.198965 10 C s 35 0.194714 2 N s
238 -0.163733 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008554D-01
MO Center= -4.7D-01, -4.2D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249330 6 C s 325 0.171882 12 C s
Vector 29 Occ=2.000000D+00 E=-4.588508D-01
MO Center= 5.0D-02, 4.4D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217608 16 O s 422 0.200598 16 O s
364 -0.195557 14 N s 397 0.168754 15 O s
393 0.159388 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449739D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191046 1 O s 68 0.182046 3 O s
6 0.174514 1 O s 64 0.165636 3 O s
35 -0.161945 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171757D-01
MO Center= -5.6D-01, 3.3D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272874 14 N px 361 0.179613 14 N px
220 0.173739 8 C pz 369 0.172527 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088163D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229353 2 N px 38 -0.192837 2 N pz
32 0.150536 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041033D-01
MO Center= -4.5D-01, -6.3D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143017 9 O pz 240 0.138338 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016423D-01
MO Center= 3.1D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.214628 15 O s 366 0.196518 14 N py
395 -0.184193 15 O py 426 0.181342 16 O s
393 -0.178441 15 O s 425 -0.156612 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930224D-01
MO Center= 1.4D+00, 9.4D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.225446 1 O s 68 -0.196349 3 O s
6 0.180538 1 O s 9 0.162516 1 O pz
37 0.158104 2 N py 64 -0.156199 3 O s
38 -0.154204 2 N pz 66 -0.153522 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815913D-01
MO Center= 3.5D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188748 4 C s
Vector 37 Occ=2.000000D+00 E=-3.678831D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211880 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552646D-01
MO Center= -5.2D-01, -1.2D+00, -4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160021 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493650D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.190642 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.189472D-01
MO Center= -3.7D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.148018 10 C py 497 0.134313 22 H s
Vector 41 Occ=2.000000D+00 E=-3.074412D-01
MO Center= -8.6D-01, -1.3D+00, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183036 6 C py 181 0.160439 7 O px
Vector 42 Occ=2.000000D+00 E=-3.017559D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147093 12 C py 209 0.133891 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628778D-01
MO Center= -7.0D-02, -6.1D-01, 8.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167134 17 H s 125 0.155632 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.442194D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243355 9 O px 243 0.213376 9 O px
235 0.167905 9 O px 268 -0.159855 10 C px
477 0.158111 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353838D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178896 7 O py 184 -0.175464 7 O s
457 0.153968 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172944D-01
MO Center= -3.5D-01, 6.6D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144136 12 C px
Vector 47 Occ=2.000000D+00 E=-2.021379D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.223869 15 O px 398 0.202001 15 O px
425 0.176714 16 O pz 423 -0.164988 16 O px
396 0.159891 15 O pz 429 0.155810 16 O pz
390 0.154464 15 O px 427 -0.150719 16 O px
Vector 48 Occ=2.000000D+00 E=-1.976216D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245498 16 O px 372 0.236049 14 N s
427 -0.224300 16 O px 394 0.208956 15 O px
398 0.191823 15 O px 307 0.185341 11 C pz
419 -0.169074 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948584D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236870 3 O px 69 0.216530 3 O px
7 -0.202921 1 O px 11 -0.185364 1 O px
9 0.182964 1 O pz 13 0.165019 1 O pz
67 -0.164305 3 O pz 61 0.162958 3 O px
Vector 50 Occ=2.000000D+00 E=-1.923597D-01
MO Center= 1.4D+00, 1.2D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188629 3 O pz 7 0.181288 1 O px
71 0.180749 3 O pz 11 0.163527 1 O px
43 0.164227 2 N s 65 0.161445 3 O px
396 0.154873 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795746D-01
MO Center= -6.5D-01, 3.7D-01, -1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.243126 16 O py 396 0.238517 15 O pz
400 0.225192 15 O pz 428 0.218625 16 O py
420 0.170330 16 O py 392 0.164865 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.750836D-01
MO Center= -1.2D+00, -7.0D-01, -5.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.187516 8 C py 162 0.182192 6 C pz
183 0.181921 7 O pz 187 0.170914 7 O pz
241 0.155612 9 O pz 396 0.154430 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716447D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261805 1 O py 67 -0.255388 3 O pz
12 0.237629 1 O py 71 -0.234280 3 O pz
4 0.183029 1 O py 131 -0.183125 5 C px
7 0.178316 1 O px 63 -0.177680 3 O pz
11 0.172292 1 O px 65 -0.161164 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441686D-01
MO Center= -1.4D+00, -1.2D+00, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.250090 7 O pz 187 0.245012 7 O pz
241 -0.200424 9 O pz 245 -0.199688 9 O pz
179 0.174248 7 O pz 244 0.150258 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310605D-01
MO Center= -1.2D-01, -4.8D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180578 11 C px
Vector 56 Occ=2.000000D+00 E=-4.952203D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182150 8 C px 330 -0.182221 12 C px
214 0.181310 8 C px 326 -0.176371 12 C px
219 -0.154017 8 C py
Vector 57 Occ=0.000000D+00 E= 3.319809D-02
MO Center= 1.5D+00, 9.1D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.279203 8 C pz 40 -0.250457 2 N px
161 0.233133 6 C py 36 -0.215364 2 N px
42 0.204690 2 N pz 38 0.174637 2 N pz
69 0.167493 3 O px 162 0.168328 6 C pz
11 0.163164 1 O px 307 -0.161179 11 C pz
Vector 58 Occ=0.000000D+00 E= 3.635425D-02
MO Center= -4.6D-01, 5.4D-01, -1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.364634 14 N px 365 0.311595 14 N px
275 0.302050 10 C s 372 -0.242817 14 N s
427 -0.243674 16 O px 398 -0.240750 15 O px
271 0.228553 10 C s 423 -0.214366 16 O px
394 -0.212211 15 O px 499 -0.212980 22 H s
Vector 59 Occ=0.000000D+00 E= 8.278108D-02
MO Center= -6.7D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.296753 10 C s 479 -2.060555 20 H s
220 1.747710 8 C pz 489 -1.678330 21 H s
219 1.308190 8 C py 499 -1.281176 22 H s
161 -1.144268 6 C py 459 -1.116790 18 H s
271 0.909405 10 C s 246 -0.841978 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034483D-01
MO Center= -3.2D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.814699 17 H s 133 -2.761856 5 C pz
479 -2.394598 20 H s 459 2.267455 18 H s
131 -2.156395 5 C px 275 1.998522 10 C s
102 1.793191 4 C px 161 1.789142 6 C py
217 -1.501341 8 C s 43 -1.408255 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103687D-01
MO Center= -1.3D+00, -3.5D-01, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.985426 13 H s 161 2.835854 6 C py
459 2.397512 18 H s 335 2.317741 12 C py
479 -2.224425 20 H s 489 2.116389 21 H s
469 -1.829709 19 H s 133 -1.281239 5 C pz
449 1.197060 17 H s 131 -1.059909 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165956D-01
MO Center= -3.6D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.404642 10 C s 459 3.739321 18 H s
479 3.440991 20 H s 499 -3.422630 22 H s
219 3.063688 8 C py 352 -3.032236 13 H s
335 3.014234 12 C py 217 -2.595517 8 C s
489 -2.456858 21 H s 103 -2.050230 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280904D-01
MO Center= -4.5D-01, 2.2D-01, 2.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.389639 13 H s 335 -3.313932 12 C py
275 2.985917 10 C s 220 2.918938 8 C pz
479 2.563184 20 H s 307 -2.423371 11 C pz
449 2.260470 17 H s 489 -2.258120 21 H s
469 -2.011608 19 H s 333 -1.895358 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300159D-01
MO Center= 6.0D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.577875 17 H s 133 -5.353561 5 C pz
459 -4.752775 18 H s 131 -4.477865 5 C px
352 -4.323530 13 H s 161 -4.167034 6 C py
335 3.687178 12 C py 219 2.807090 8 C py
132 2.092843 5 C py 104 2.018239 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.379071D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.657190 18 H s 499 3.259563 22 H s
489 -2.757773 21 H s 161 2.337140 6 C py
352 -2.334575 13 H s 335 1.647712 12 C py
278 1.178214 10 C pz 449 -1.141117 17 H s
131 0.980028 5 C px 43 0.871602 2 N s
Vector 66 Occ=0.000000D+00 E= 1.414079D-01
MO Center= -2.8D-01, -8.3D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.759971 18 H s 161 2.992748 6 C py
499 2.272270 22 H s 104 -2.239054 4 C pz
307 -1.918168 11 C pz 489 -1.668093 21 H s
479 -1.532350 20 H s 372 -1.494813 14 N s
219 -1.401797 8 C py 305 -1.341580 11 C px
Vector 67 Occ=0.000000D+00 E= 1.474777D-01
MO Center= -8.1D-02, -1.9D+00, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.003996 18 H s 219 4.819925 8 C py
43 -3.939130 2 N s 275 3.700632 10 C s
217 -3.139934 8 C s 104 3.099013 4 C pz
130 3.076642 5 C s 131 -3.022434 5 C px
277 2.971233 10 C py 489 2.948712 21 H s
Vector 68 Occ=0.000000D+00 E= 1.630960D-01
MO Center= 3.3D-01, 1.0D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.668567 2 N s 459 -4.742511 18 H s
102 -4.459989 4 C px 104 -4.226323 4 C pz
161 -3.852004 6 C py 449 3.525374 17 H s
307 -3.499286 11 C pz 489 2.949420 21 H s
499 -2.210141 22 H s 372 -2.189706 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800999D-01
MO Center= -2.6D-01, -1.8D+00, 6.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.805493 18 H s 449 3.465075 17 H s
160 -3.397620 6 C px 131 -3.121763 5 C px
133 -2.348644 5 C pz 372 -2.250342 14 N s
307 -2.209202 11 C pz 103 -1.960797 4 C py
499 1.884830 22 H s 335 1.853602 12 C py
Vector 70 Occ=0.000000D+00 E= 1.810577D-01
MO Center= 4.7D-02, -8.3D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.384083 6 C py 372 -3.903520 14 N s
307 -3.536498 11 C pz 479 3.500229 20 H s
489 -3.170463 21 H s 459 2.883929 18 H s
276 2.634045 10 C px 306 2.083282 11 C py
430 2.052797 16 O s 275 1.927472 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870268D-01
MO Center= -8.6D-02, 1.1D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.029617 11 C pz 372 5.780292 14 N s
217 -4.474558 8 C s 459 -4.385212 18 H s
161 -4.217550 6 C py 103 -3.801244 4 C py
352 3.638392 13 H s 304 -3.271537 11 C s
159 -2.934524 6 C s 219 2.759951 8 C py
Vector 72 Occ=0.000000D+00 E= 1.902312D-01
MO Center= -3.2D-01, -1.2D+00, 6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.697312 10 C s 161 -5.648963 6 C py
459 -5.028164 18 H s 220 4.982775 8 C pz
219 3.930924 8 C py 278 2.690012 10 C pz
132 2.477584 5 C py 130 -2.382356 5 C s
306 -2.339957 11 C py 102 -2.213795 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979307D-01
MO Center= -7.7D-01, 5.4D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.856914 2 N s 220 -4.932578 8 C pz
275 -4.725060 10 C s 307 4.163136 11 C pz
372 4.042334 14 N s 103 -2.760234 4 C py
217 -2.769057 8 C s 102 -2.704538 4 C px
72 -2.623158 3 O s 160 -2.446539 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006304D-01
MO Center= -1.0D+00, -4.5D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.718627 8 C pz 275 5.417378 10 C s
131 3.896425 5 C px 277 3.516390 10 C py
162 3.288844 6 C pz 489 3.170290 21 H s
459 -2.849222 18 H s 101 -2.713807 4 C s
372 2.715684 14 N s 499 -2.618371 22 H s
Vector 75 Occ=0.000000D+00 E= 2.009101D-01
MO Center= -1.5D-01, -2.8D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.104806 10 C s 161 -7.017693 6 C py
459 -5.810360 18 H s 219 5.521752 8 C py
43 5.334724 2 N s 102 -3.772613 4 C px
103 -3.771831 4 C py 217 -3.293457 8 C s
489 -3.258223 21 H s 130 3.165883 5 C s
Vector 76 Occ=0.000000D+00 E= 2.100526D-01
MO Center= -5.1D-01, -1.4D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.866400 6 C pz 217 6.663383 8 C s
131 4.488675 5 C px 459 -4.470378 18 H s
275 -4.161913 10 C s 306 -3.722307 11 C py
159 3.586230 6 C s 336 -2.858974 12 C pz
489 2.784668 21 H s 102 -2.738335 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148954D-01
MO Center= -5.0D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.147224 10 C s 372 -6.661183 14 N s
307 -6.270189 11 C pz 479 -4.785314 20 H s
161 4.705979 6 C py 220 4.580617 8 C pz
132 4.095369 5 C py 401 4.085806 15 O s
217 3.807231 8 C s 101 -3.682365 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196673D-01
MO Center= -2.7D-02, -4.6D-02, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.450236 10 C s 401 -4.566583 15 O s
132 3.505642 5 C py 499 -3.423594 22 H s
334 -3.312870 12 C px 102 2.985661 4 C px
372 2.930751 14 N s 305 2.913394 11 C px
374 2.760197 14 N py 489 -2.668245 21 H s
Vector 79 Occ=0.000000D+00 E= 2.212761D-01
MO Center= -5.6D-01, -4.9D-01, 3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.513887 14 N s 43 7.002918 2 N s
307 -6.787175 11 C pz 104 -6.618328 4 C pz
219 5.552077 8 C py 160 5.400266 6 C px
220 4.786285 8 C pz 336 3.395081 12 C pz
133 3.347679 5 C pz 275 3.299771 10 C s
Vector 80 Occ=0.000000D+00 E= 2.287644D-01
MO Center= 3.2D-01, -7.4D-01, 3.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.838043 8 C py 275 10.538587 10 C s
217 -9.860944 8 C s 131 -7.821301 5 C px
335 7.637340 12 C py 103 -6.646978 4 C py
162 -6.624448 6 C pz 305 6.332741 11 C px
133 -5.509592 5 C pz 352 -5.502540 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336028D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.133373 10 C s 217 -7.990811 8 C s
132 -7.359050 5 C py 220 -6.710381 8 C pz
131 -6.076599 5 C px 104 6.016616 4 C pz
219 5.728997 8 C py 130 5.358858 5 C s
159 -5.155652 6 C s 101 4.949514 4 C s
Vector 82 Occ=0.000000D+00 E= 2.395902D-01
MO Center= 2.3D-01, 2.9D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.514345 2 N s 220 6.062039 8 C pz
102 -5.907467 4 C px 131 5.773314 5 C px
161 4.197990 6 C py 101 -3.867725 4 C s
72 -3.792715 3 O s 14 -3.681853 1 O s
104 -3.677639 4 C pz 218 3.426993 8 C px
Vector 83 Occ=0.000000D+00 E= 2.411219D-01
MO Center= 4.6D-02, 5.5D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.327314 12 C py 352 -8.199809 13 H s
43 6.333889 2 N s 218 5.617210 8 C px
275 -3.574594 10 C s 499 3.522395 22 H s
161 3.502105 6 C py 305 -3.350246 11 C px
334 3.317198 12 C px 306 -3.202279 11 C py
Vector 84 Occ=0.000000D+00 E= 2.443308D-01
MO Center= -1.4D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.692159 10 C s 449 6.423419 17 H s
459 -5.729349 18 H s 217 -5.615112 8 C s
161 -4.759450 6 C py 103 -4.442646 4 C py
306 4.196747 11 C py 133 -4.040888 5 C pz
131 -3.798368 5 C px 219 3.793692 8 C py
Vector 85 Occ=0.000000D+00 E= 2.516149D-01
MO Center= -8.0D-01, -7.6D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.068569 6 C pz 160 7.358654 6 C px
130 -6.529302 5 C s 335 -5.523353 12 C py
430 5.099520 16 O s 103 5.064886 4 C py
219 -4.809014 8 C py 217 4.618382 8 C s
218 -4.601236 8 C px 131 4.564755 5 C px
Vector 86 Occ=0.000000D+00 E= 2.526018D-01
MO Center= 1.5D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.866363 5 C pz 449 -9.981452 17 H s
459 8.649723 18 H s 43 6.684632 2 N s
161 6.323807 6 C py 131 5.930988 5 C px
104 -5.854457 4 C pz 275 5.614566 10 C s
220 3.159151 8 C pz 336 2.872215 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586620D-01
MO Center= 7.5D-02, -3.9D-01, 8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.815710 6 C pz 131 10.417151 5 C px
220 9.657365 8 C pz 217 8.977019 8 C s
130 -6.715084 5 C s 159 6.735107 6 C s
104 -6.111213 4 C pz 459 -6.094538 18 H s
101 -6.056878 4 C s 103 6.009904 4 C py
Vector 88 Occ=0.000000D+00 E= 2.677944D-01
MO Center= -3.5D-01, 8.9D-02, 5.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.065522 5 C px 305 -9.476795 11 C px
102 -7.674195 4 C px 162 7.051312 6 C pz
132 6.046631 5 C py 372 -5.961517 14 N s
217 4.946897 8 C s 334 4.318731 12 C px
101 -4.264151 4 C s 219 -4.143507 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683604D-01
MO Center= -3.9D-01, -8.2D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.542372 14 N s 160 8.139877 6 C px
162 7.435781 6 C pz 130 -6.235921 5 C s
218 -6.008917 8 C px 430 -5.890867 16 O s
489 -5.863775 21 H s 217 5.275406 8 C s
459 5.284769 18 H s 306 -4.701831 11 C py
Vector 90 Occ=0.000000D+00 E= 2.773437D-01
MO Center= -2.1D-01, -4.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.613884 6 C pz 336 -7.856387 12 C pz
131 7.564601 5 C px 217 5.753524 8 C s
307 5.256635 11 C pz 132 4.447105 5 C py
219 -4.341010 8 C py 102 -4.070714 4 C px
352 -3.971280 13 H s 103 3.774454 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828079D-01
MO Center= 2.0D-01, -1.1D+00, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.594430 1 O s 132 6.076201 5 C py
336 -5.523381 12 C pz 45 5.447982 2 N py
104 5.298436 4 C pz 334 -5.252297 12 C px
46 -5.153696 2 N pz 43 -4.747841 2 N s
161 -4.595372 6 C py 218 -4.125249 8 C px
Vector 92 Occ=0.000000D+00 E= 2.857341D-01
MO Center= -1.7D-01, -2.3D-02, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.148879 14 N s 220 -11.704489 8 C pz
307 10.650923 11 C pz 132 -7.057698 5 C py
217 -6.521788 8 C s 131 -6.479298 5 C px
159 -6.088843 6 C s 162 -5.658312 6 C pz
72 5.433119 3 O s 45 -5.158926 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867255D-01
MO Center= 1.8D-01, 5.3D-02, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.408623 8 C s 131 21.240935 5 C px
220 19.683634 8 C pz 132 18.972608 5 C py
162 18.129301 6 C pz 104 -17.980546 4 C pz
160 17.616207 6 C px 307 -16.703257 11 C pz
130 -15.986843 5 C s 101 -15.349953 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911422D-01
MO Center= 4.4D-01, 2.0D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.077863 2 N s 102 -8.810196 4 C px
219 8.042851 8 C py 161 -7.953067 6 C py
372 6.569766 14 N s 306 -6.078260 11 C py
14 -5.490790 1 O s 103 -5.407790 4 C py
104 -5.282024 4 C pz 459 -5.062996 18 H s
Vector 95 Occ=0.000000D+00 E= 2.956251D-01
MO Center= -2.2D-01, 4.8D-02, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.349813 11 C pz 103 -11.020614 4 C py
161 -8.782144 6 C py 220 -8.768248 8 C pz
372 8.108500 14 N s 217 -8.060471 8 C s
219 7.883173 8 C py 45 6.769232 2 N py
72 -6.769992 3 O s 104 6.043538 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025495D-01
MO Center= 2.4D-02, -1.0D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.654803 2 N s 220 -10.279886 8 C pz
372 -8.844383 14 N s 102 -8.626461 4 C px
219 -8.631764 8 C py 306 7.665209 11 C py
275 -7.363538 10 C s 14 -6.872872 1 O s
104 -6.780846 4 C pz 307 -6.581895 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069828D-01
MO Center= -2.4D-01, -1.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.098655 5 C px 372 12.845139 14 N s
162 11.248939 6 C pz 307 11.156654 11 C pz
219 -9.336780 8 C py 217 8.445794 8 C s
130 -8.334024 5 C s 336 -8.165490 12 C pz
43 7.272092 2 N s 101 -6.906278 4 C s
Vector 98 Occ=0.000000D+00 E= 3.140042D-01
MO Center= 4.2D-01, -4.7D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.658960 8 C py 307 7.565386 11 C pz
372 7.364639 14 N s 161 -6.028050 6 C py
217 -5.635506 8 C s 306 -5.373219 11 C py
131 -5.151871 5 C px 275 5.053778 10 C s
159 -4.744301 6 C s 103 -4.440121 4 C py
Vector 99 Occ=0.000000D+00 E= 3.246250D-01
MO Center= 3.5D-01, 1.1D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.314192 2 N s 104 -6.238572 4 C pz
220 5.484894 8 C pz 162 5.322844 6 C pz
372 -5.094515 14 N s 102 -4.523486 4 C px
130 -3.998211 5 C s 307 -3.908003 11 C pz
97 -3.851897 4 C s 459 -3.703658 18 H s
Vector 100 Occ=0.000000D+00 E= 3.304802D-01
MO Center= -5.5D-01, -6.1D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.859101 10 C s 219 10.913052 8 C py
162 -7.314251 6 C pz 307 -7.216381 11 C pz
336 7.200158 12 C pz 217 -6.297116 8 C s
43 -6.010934 2 N s 220 5.960798 8 C pz
160 -5.855256 6 C px 130 5.540568 5 C s
Vector 101 Occ=0.000000D+00 E= 3.354398D-01
MO Center= 2.6D-01, -4.9D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.828153 8 C s 219 -17.854147 8 C py
103 14.877376 4 C py 43 -14.244796 2 N s
162 13.315265 6 C pz 131 12.096017 5 C px
160 11.930475 6 C px 130 -10.829103 5 C s
372 10.363666 14 N s 161 10.037805 6 C py
Vector 102 Occ=0.000000D+00 E= 3.402378D-01
MO Center= 4.1D-01, 3.3D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.427297 8 C s 104 10.144485 4 C pz
131 -9.926140 5 C px 162 -9.089962 6 C pz
219 8.950274 8 C py 372 8.015795 14 N s
220 -7.728811 8 C pz 130 7.092820 5 C s
132 -7.091031 5 C py 307 7.096534 11 C pz
Vector 103 Occ=0.000000D+00 E= 3.454293D-01
MO Center= -5.7D-01, -6.3D-02, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.118514 14 N s 43 6.725241 2 N s
401 -5.723262 15 O s 307 5.681637 11 C pz
304 -3.805231 11 C s 159 -3.652572 6 C s
306 -3.503925 11 C py 213 -3.428624 8 C s
374 3.425213 14 N py 132 -3.370985 5 C py
Vector 104 Occ=0.000000D+00 E= 3.533617D-01
MO Center= -4.1D-01, -3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.938492 10 C s 220 8.227845 8 C pz
307 -7.911959 11 C pz 104 -7.314211 4 C pz
43 6.068946 2 N s 336 5.673466 12 C pz
133 4.276410 5 C pz 306 3.896589 11 C py
271 3.559477 10 C s 305 -3.452102 11 C px
Vector 105 Occ=0.000000D+00 E= 3.623331D-01
MO Center= -1.7D-01, -6.5D-02, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.827529 8 C pz 275 13.100106 10 C s
131 10.829604 5 C px 307 -10.728594 11 C pz
132 9.894359 5 C py 101 -9.576137 4 C s
130 -9.042255 5 C s 160 8.822544 6 C px
162 8.761305 6 C pz 217 7.698763 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687742D-01
MO Center= -1.3D-01, -1.8D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.652361 5 C px 217 9.939662 8 C s
220 7.527869 8 C pz 132 7.106724 5 C py
162 6.800418 6 C pz 372 -6.806580 14 N s
101 -6.698392 4 C s 307 -6.455571 11 C pz
103 6.159230 4 C py 130 -6.006071 5 C s
Vector 107 Occ=0.000000D+00 E= 3.719715D-01
MO Center= -2.2D-01, 1.0D-01, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.279193 14 N s 336 4.284950 12 C pz
46 4.132602 2 N pz 14 -4.100933 1 O s
307 4.107806 11 C pz 45 -3.729550 2 N py
132 -3.644235 5 C py 133 3.617689 5 C pz
72 3.315236 3 O s 217 -3.280874 8 C s
Vector 108 Occ=0.000000D+00 E= 3.790079D-01
MO Center= 1.9D-01, 6.2D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.936951 12 C pz 131 -6.503837 5 C px
217 -6.307755 8 C s 103 -5.888909 4 C py
334 5.668404 12 C px 374 5.029538 14 N py
219 4.933717 8 C py 101 4.680777 4 C s
307 -4.614119 11 C pz 130 4.168813 5 C s
Vector 109 Occ=0.000000D+00 E= 3.813117D-01
MO Center= 6.0D-01, -2.3D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.359190 5 C px 220 14.032979 8 C pz
217 12.220539 8 C s 162 10.329672 6 C pz
132 10.005777 5 C py 306 -8.822950 11 C py
104 -8.333001 4 C pz 160 8.280542 6 C px
161 -8.139436 6 C py 101 -8.075575 4 C s
Vector 110 Occ=0.000000D+00 E= 3.853632D-01
MO Center= -4.7D-01, -2.4D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.753070 5 C px 220 9.112069 8 C pz
130 -8.970661 5 C s 162 8.591004 6 C pz
217 8.633343 8 C s 336 -8.505416 12 C pz
275 -8.331668 10 C s 160 7.994617 6 C px
218 -7.793248 8 C px 101 -7.266530 4 C s
Vector 111 Occ=0.000000D+00 E= 3.924679D-01
MO Center= 1.7D-02, -3.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.541590 10 C s 217 -8.010052 8 C s
219 7.535678 8 C py 132 -7.278879 5 C py
305 5.273222 11 C px 162 -4.837133 6 C pz
159 -4.595035 6 C s 131 -4.435382 5 C px
130 4.348888 5 C s 307 4.365469 11 C pz
Vector 112 Occ=0.000000D+00 E= 3.943462D-01
MO Center= 2.0D-01, 1.0D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.898168 6 C py 130 8.700511 5 C s
219 8.480835 8 C py 220 -8.493823 8 C pz
104 7.496957 4 C pz 101 7.052650 4 C s
162 -5.810246 6 C pz 43 -5.553408 2 N s
307 5.555474 11 C pz 372 -5.230796 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967585D-01
MO Center= 2.5D-01, 3.8D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.079965 10 C s 220 9.440246 8 C pz
219 8.945134 8 C py 335 5.149777 12 C py
132 4.947222 5 C py 307 -4.829670 11 C pz
306 -4.083106 11 C py 130 -3.726478 5 C s
305 3.687170 11 C px 104 -3.544357 4 C pz
Vector 114 Occ=0.000000D+00 E= 4.017276D-01
MO Center= -2.4D-01, -1.6D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.494062 10 C s 220 10.482392 8 C pz
218 -9.155623 8 C px 335 -8.868794 12 C py
161 -8.064081 6 C py 130 -7.848885 5 C s
162 7.831714 6 C pz 334 -7.723904 12 C px
305 7.331455 11 C px 352 7.060368 13 H s
Vector 115 Occ=0.000000D+00 E= 4.159549D-01
MO Center= -6.7D-01, -2.7D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.992289 11 C pz 220 15.867848 8 C pz
103 12.478278 4 C py 217 12.000517 8 C s
130 -10.069587 5 C s 372 -9.960623 14 N s
104 -9.814758 4 C pz 162 9.584618 6 C pz
101 -9.152728 4 C s 160 8.718178 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181357D-01
MO Center= 2.3D-01, 6.4D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.827529 10 C s 335 5.375709 12 C py
336 -5.221379 12 C pz 133 -4.834005 5 C pz
104 4.623467 4 C pz 352 -4.204571 13 H s
305 4.021450 11 C px 271 3.524295 10 C s
155 3.446368 6 C s 449 3.279684 17 H s
Vector 117 Occ=0.000000D+00 E= 4.222946D-01
MO Center= -3.2D-01, -4.8D-01, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.849863 6 C py 459 7.846883 18 H s
307 -7.788305 11 C pz 217 -6.355861 8 C s
305 5.942027 11 C px 14 5.445038 1 O s
306 5.267283 11 C py 45 5.181183 2 N py
46 -4.824503 2 N pz 275 4.674715 10 C s
Vector 118 Occ=0.000000D+00 E= 4.237409D-01
MO Center= -7.5D-01, -6.6D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.847633 6 C py 220 7.585769 8 C pz
103 7.500912 4 C py 307 -6.420251 11 C pz
217 5.726616 8 C s 459 5.370101 18 H s
372 -5.190631 14 N s 131 5.063896 5 C px
45 -4.802926 2 N py 335 -4.790073 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336829D-01
MO Center= -2.4D-01, -2.0D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.728843 14 N py 217 7.263002 8 C s
104 -6.748063 4 C pz 133 6.450516 5 C pz
430 6.364027 16 O s 131 6.313820 5 C px
219 -6.094444 8 C py 306 -6.069182 11 C py
401 -6.094791 15 O s 449 -4.862049 17 H s
Vector 120 Occ=0.000000D+00 E= 4.387752D-01
MO Center= 2.4D-01, -3.3D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.105835 5 C py 220 8.210517 8 C pz
217 6.513917 8 C s 162 6.220454 6 C pz
449 5.956385 17 H s 160 5.389412 6 C px
336 -5.356734 12 C pz 161 -5.084669 6 C py
126 -4.874173 5 C s 102 4.768345 4 C px
Vector 121 Occ=0.000000D+00 E= 4.431481D-01
MO Center= -2.2D-01, 3.9D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -8.615674 12 C py 306 8.252786 11 C py
219 -7.040702 8 C py 46 5.926657 2 N pz
72 4.407451 3 O s 45 -4.270164 2 N py
329 -4.076946 12 C s 275 -3.928826 10 C s
372 -3.827684 14 N s 14 -3.799002 1 O s
Vector 122 Occ=0.000000D+00 E= 4.448677D-01
MO Center= -1.4D-01, 1.3D-01, -9.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.199593 6 C pz 132 10.021911 5 C py
219 -9.601129 8 C py 131 8.977870 5 C px
217 7.179903 8 C s 220 6.869405 8 C pz
104 -6.254908 4 C pz 130 -6.137456 5 C s
305 -5.884066 11 C px 101 -5.513928 4 C s
Vector 123 Occ=0.000000D+00 E= 4.512585D-01
MO Center= 1.5D-02, -3.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.198087 4 C pz 220 -8.484483 8 C pz
133 -7.271502 5 C pz 372 -7.020993 14 N s
219 6.846369 8 C py 374 6.832588 14 N py
336 -6.496518 12 C pz 430 5.391609 16 O s
306 -5.249976 11 C py 335 5.259071 12 C py
Vector 124 Occ=0.000000D+00 E= 4.527554D-01
MO Center= -1.1D+00, -8.5D-02, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.281122 10 C s 218 8.942583 8 C px
220 -6.859683 8 C pz 160 -6.718886 6 C px
375 5.924378 14 N pz 305 -5.127503 11 C px
372 -4.969743 14 N s 130 4.822226 5 C s
307 -4.808081 11 C pz 430 4.632937 16 O s
Vector 125 Occ=0.000000D+00 E= 4.590810D-01
MO Center= -1.6D+00, -7.3D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.905176 8 C pz 307 -9.805658 11 C pz
217 7.227467 8 C s 159 7.013195 6 C s
188 -4.774620 7 O s 131 4.276465 5 C px
213 4.207104 8 C s 248 -4.109762 9 O py
132 3.939229 5 C py 499 -3.955530 22 H s
Vector 126 Occ=0.000000D+00 E= 4.642513D-01
MO Center= -5.9D-01, 3.3D-02, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.588761 8 C pz 43 8.282807 2 N s
307 -7.218892 11 C pz 162 -6.455055 6 C pz
14 -5.832974 1 O s 372 -5.411535 14 N s
102 4.969802 4 C px 104 -4.126917 4 C pz
335 3.985955 12 C py 375 3.981438 14 N pz
Vector 127 Occ=0.000000D+00 E= 4.670532D-01
MO Center= 2.4D-01, -8.0D-02, 6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.519268 8 C s 103 14.199241 4 C py
219 -12.947642 8 C py 131 12.151526 5 C px
162 10.353841 6 C pz 220 9.851407 8 C pz
130 -9.189002 5 C s 101 -8.225898 4 C s
159 8.153772 6 C s 45 -7.908400 2 N py
Vector 128 Occ=0.000000D+00 E= 4.742345D-01
MO Center= -8.7D-02, -4.0D-01, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.152680 2 N s 131 10.082078 5 C px
162 8.598302 6 C pz 336 -7.253658 12 C pz
217 6.954978 8 C s 72 -5.805244 3 O s
449 -5.253012 17 H s 133 5.202835 5 C pz
219 -5.153088 8 C py 102 -4.781473 4 C px
Vector 129 Occ=0.000000D+00 E= 4.779584D-01
MO Center= -2.0D-01, -2.2D-02, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.185438 8 C pz 131 8.552916 5 C px
372 -7.261571 14 N s 217 7.039790 8 C s
43 6.669296 2 N s 101 -6.147020 4 C s
130 -5.375712 5 C s 375 -5.354552 14 N pz
103 5.089537 4 C py 132 4.750338 5 C py
Vector 130 Occ=0.000000D+00 E= 4.808985D-01
MO Center= 1.6D-01, 4.3D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.448197 8 C pz 104 -11.698284 4 C pz
131 10.293855 5 C px 307 -9.272565 11 C pz
217 8.684661 8 C s 372 8.705863 14 N s
130 -7.112187 5 C s 132 6.983121 5 C py
162 7.000324 6 C pz 101 -6.781917 4 C s
Vector 131 Occ=0.000000D+00 E= 4.861849D-01
MO Center= -4.5D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.581779 14 N s 43 8.044424 2 N s
430 -6.156056 16 O s 161 5.654714 6 C py
220 -5.063199 8 C pz 307 5.072676 11 C pz
219 -4.225080 8 C py 335 4.113950 12 C py
459 4.109093 18 H s 218 -3.859957 8 C px
Vector 132 Occ=0.000000D+00 E= 4.931757D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.945548 6 C px 131 14.901160 5 C px
217 13.931010 8 C s 220 12.502384 8 C pz
132 12.013835 5 C py 101 -10.638130 4 C s
133 10.004569 5 C pz 130 -9.782650 5 C s
162 9.828835 6 C pz 334 -9.620365 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993078D-01
MO Center= -7.2D-01, -2.0D-01, -8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.249879 14 N s 162 -8.763696 6 C pz
220 -8.608941 8 C pz 217 -8.083130 8 C s
218 7.994288 8 C px 188 7.449529 7 O s
307 7.031440 11 C pz 401 -6.710414 15 O s
132 -6.571976 5 C py 160 -6.538001 6 C px
Vector 134 Occ=0.000000D+00 E= 5.044409D-01
MO Center= -1.5D-02, 1.2D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.896057 14 N s 43 12.765064 2 N s
217 -9.908131 8 C s 103 -9.132190 4 C py
131 -9.096557 5 C px 160 -8.839355 6 C px
72 -7.953671 3 O s 430 -7.022786 16 O s
130 6.842587 5 C s 132 -6.707264 5 C py
center of mass
--------------
x = -0.11155348 y = -0.07799776 z = 0.03625329
moments of inertia (a.u.)
------------------
4225.515158793005 -837.929362990586 -1137.032978329332
-837.929362990586 4202.533455965829 -244.570474483537
-1137.032978329332 -244.570474483537 2945.008213771565
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.090401 7.756326 7.756326 -15.422251
1 0 1 0 -0.968687 8.830286 8.830286 -18.629259
1 0 0 1 -0.615647 -1.623493 -1.623493 2.631339
2 2 0 0 -83.622522 -416.054911 -416.054911 748.487301
2 1 1 0 -8.190605 -222.814790 -222.814790 437.438975
2 1 0 1 -9.457449 -290.354734 -290.354734 571.252019
2 0 2 0 -73.974249 -443.800188 -443.800188 813.626127
2 0 1 1 3.335099 -70.431823 -70.431823 144.198745
2 0 0 2 -90.521610 -753.774412 -753.774412 1417.027215
Line search:
step= 1.00 grad=-3.6D-06 hess= 1.3D-06 energy= -831.899553 mode=accept
new step= 1.00 predicted energy= -831.899553
--------
Step 24
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.29877492 0.37998972 3.04033787
2 N 7.0000 1.87994964 0.98371760 2.04955542
3 O 8.0000 2.31484825 2.08686400 1.71082865
4 C 6.0000 0.82367309 0.36211477 1.24413772
5 C 6.0000 0.31268165 -0.85894268 1.64625394
6 C 6.0000 -0.90474974 -1.37906687 0.99460161
7 O 8.0000 -2.17079113 -0.97864204 1.70579969
8 C 6.0000 -0.91532538 -0.97523784 -0.43360183
9 O 8.0000 -1.63827062 -1.76940862 -1.30006408
10 C 6.0000 -0.87420759 -2.75711006 -1.98729682
11 C 6.0000 -0.37199703 0.25230801 -0.79244199
12 C 6.0000 0.43910590 1.00905048 0.06853311
13 H 1.0000 0.79495125 1.98403803 -0.20281031
14 N 7.0000 -0.59979460 0.81631594 -2.12160938
15 O 8.0000 -0.73352435 2.03809386 -2.21269419
16 O 8.0000 -0.63689852 0.06225462 -3.09344809
17 H 1.0000 0.74523997 -1.37903066 2.48455176
18 H 1.0000 -0.97620325 -2.46373365 1.07434816
19 H 1.0000 -2.12506129 -0.02156419 1.79962988
20 H 1.0000 -1.57805808 -3.32680183 -2.59333879
21 H 1.0000 -0.38194378 -3.43130874 -1.27952090
22 H 1.0000 -0.12930814 -2.29192120 -2.63323091
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.0542082995
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.4222506138 -18.6292594600 2.6313386365
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.71188E-07
Largest S eigenvalue : 6.11202E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.71D-07 1.52D-06 2.20D-06 5.58D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3337.5
Time prior to 1st pass: 3337.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995528107 -1.86D+03 9.93D-07 4.12D-08 3347.3
d= 0,ls=0.0,diis 2 -831.8995527873 2.35D-08 2.68D-06 2.36D-07 3357.0
Total DFT energy = -831.899552787284
One electron energy = -3196.770035952622
Coulomb energy = 1441.925540798438
Exchange-Corr. energy = -106.109265932555
Nuclear repulsion energy = 1029.054208299454
Numeric. integr. density = 112.000041475225
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004222D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565185 5 C s 118 0.452638 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108127D+00
MO Center= -6.4D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389622 14 N s 422 0.269698 16 O s
393 0.265655 15 O s 368 0.164211 14 N s
426 0.158536 16 O s 397 0.152199 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101906D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390590 2 N s 6 0.267556 1 O s
64 0.267570 3 O s 10 0.157090 1 O s
68 0.156395 3 O s 39 0.150519 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396538D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.434477 9 O s 242 0.274082 9 O s
393 -0.187132 15 O s 422 0.164326 16 O s
Vector 19 Occ=2.000000D+00 E=-9.306836D-01
MO Center= -8.3D-01, 2.9D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.319634 16 O s 393 0.307694 15 O s
238 0.247456 9 O s 426 -0.229488 16 O s
397 0.216605 15 O s 242 0.163798 9 O s
366 0.163380 14 N py
Vector 20 Occ=2.000000D+00 E=-9.265409D-01
MO Center= 2.1D+00, 1.1D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357568 1 O s 64 -0.357447 3 O s
10 0.264572 1 O s 68 -0.264654 3 O s
37 -0.164031 2 N py
Vector 21 Occ=2.000000D+00 E=-8.707983D-01
MO Center= -1.9D+00, -8.9D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503046 7 O s 184 0.348077 7 O s
176 -0.170744 7 O s 151 0.168232 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489818D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251156 11 C s 93 0.241595 4 C s
325 0.212401 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938790D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248477 4 C s 296 -0.242678 11 C s
372 0.157616 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438062D-01
MO Center= -4.4D-01, -6.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267545 6 C s 209 0.203631 8 C s
122 0.161851 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000631D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.352096 10 C s
Vector 26 Occ=2.000000D+00 E=-5.758987D-01
MO Center= 8.7D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286802 12 C s 364 -0.221181 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362490D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211847 5 C s 209 0.206549 8 C s
267 0.198970 10 C s 35 0.194728 2 N s
238 -0.163726 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008460D-01
MO Center= -4.7D-01, -4.2D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249298 6 C s 325 0.171907 12 C s
Vector 29 Occ=2.000000D+00 E=-4.588491D-01
MO Center= 5.1D-02, 4.4D-01, -8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217611 16 O s 422 0.200596 16 O s
364 -0.195506 14 N s 397 0.168629 15 O s
393 0.159280 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449744D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191100 1 O s 68 0.181937 3 O s
6 0.174546 1 O s 64 0.165549 3 O s
35 -0.161894 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171588D-01
MO Center= -5.6D-01, 3.2D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272825 14 N px 361 0.179581 14 N px
220 0.173729 8 C pz 369 0.172496 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088285D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229376 2 N px 38 -0.192830 2 N pz
32 0.150550 2 N px
Vector 33 Occ=2.000000D+00 E=-4.040879D-01
MO Center= -4.5D-01, -6.3D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142990 9 O pz 240 0.138272 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016289D-01
MO Center= 4.3D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.214522 15 O s 366 0.196391 14 N py
395 -0.184092 15 O py 426 0.181095 16 O s
393 -0.178366 15 O s 425 -0.156482 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930284D-01
MO Center= 1.4D+00, 9.4D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.225279 1 O s 68 -0.196419 3 O s
6 0.180391 1 O s 9 0.162442 1 O pz
37 0.158080 2 N py 64 -0.156260 3 O s
38 -0.154159 2 N pz 66 -0.153537 3 O py
Vector 36 Occ=2.000000D+00 E=-3.816004D-01
MO Center= 3.5D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188778 4 C s
Vector 37 Occ=2.000000D+00 E=-3.678755D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211928 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552597D-01
MO Center= -5.2D-01, -1.2D+00, -4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159967 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493526D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.190654 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.189395D-01
MO Center= -3.7D-01, -1.1D+00, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.148022 10 C py 497 0.134286 22 H s
Vector 41 Occ=2.000000D+00 E=-3.074408D-01
MO Center= -8.6D-01, -1.3D+00, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183080 6 C py 181 0.160593 7 O px
Vector 42 Occ=2.000000D+00 E=-3.017493D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147314 12 C py 209 0.133910 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628931D-01
MO Center= -7.0D-02, -6.1D-01, 8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167077 17 H s 125 0.155606 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.442043D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243389 9 O px 243 0.213408 9 O px
235 0.167929 9 O px 268 -0.159860 10 C px
477 0.158122 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353886D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178929 7 O py 184 -0.175501 7 O s
457 0.153973 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172849D-01
MO Center= -3.5D-01, 6.5D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144118 12 C px
Vector 47 Occ=2.000000D+00 E=-2.021299D-01
MO Center= -5.4D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.223723 15 O px 398 0.201865 15 O px
425 0.176803 16 O pz 423 -0.164795 16 O px
396 0.159735 15 O pz 429 0.155906 16 O pz
390 0.154364 15 O px 427 -0.150540 16 O px
Vector 48 Occ=2.000000D+00 E=-1.976188D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245579 16 O px 372 0.235880 14 N s
427 -0.224375 16 O px 394 0.209088 15 O px
398 0.191941 15 O px 307 0.185258 11 C pz
419 -0.169131 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948648D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236851 3 O px 69 0.216512 3 O px
7 -0.202912 1 O px 11 -0.185358 1 O px
9 0.182962 1 O pz 13 0.165019 1 O pz
67 -0.164315 3 O pz 61 0.162945 3 O px
Vector 50 Occ=2.000000D+00 E=-1.923593D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188236 3 O pz 7 0.181342 1 O px
71 0.180386 3 O pz 11 0.163588 1 O px
43 0.164114 2 N s 65 0.161164 3 O px
396 0.155102 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795717D-01
MO Center= -6.5D-01, 3.7D-01, -1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.243006 16 O py 396 0.238739 15 O pz
400 0.225397 15 O pz 428 0.218500 16 O py
420 0.170247 16 O py 392 0.165020 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.750737D-01
MO Center= -1.2D+00, -7.0D-01, -5.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.187744 8 C py 162 0.182513 6 C pz
183 0.182079 7 O pz 187 0.171064 7 O pz
241 0.155432 9 O pz 396 0.154522 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716526D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261562 1 O py 67 -0.255673 3 O pz
12 0.237385 1 O py 71 -0.234559 3 O pz
4 0.182860 1 O py 131 -0.182918 5 C px
7 0.177964 1 O px 63 -0.177879 3 O pz
11 0.171968 1 O px 65 -0.161520 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441621D-01
MO Center= -1.4D+00, -1.2D+00, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.250020 7 O pz 187 0.244945 7 O pz
241 -0.200492 9 O pz 245 -0.199755 9 O pz
179 0.174200 7 O pz 244 0.150326 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310573D-01
MO Center= -1.2D-01, -4.8D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180606 11 C px
Vector 56 Occ=2.000000D+00 E=-4.951824D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182129 8 C px 330 -0.182212 12 C px
214 0.181283 8 C px 326 -0.176360 12 C px
219 -0.154055 8 C py
Vector 57 Occ=0.000000D+00 E= 3.319185D-02
MO Center= 1.5D+00, 9.1D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.278756 8 C pz 40 -0.250616 2 N px
161 0.233206 6 C py 36 -0.215510 2 N px
42 0.204837 2 N pz 38 0.174762 2 N pz
69 0.167630 3 O px 162 0.168186 6 C pz
11 0.163233 1 O px 307 -0.161570 11 C pz
Vector 58 Occ=0.000000D+00 E= 3.636692D-02
MO Center= -4.6D-01, 5.4D-01, -1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.365006 14 N px 365 0.311902 14 N px
275 0.302029 10 C s 372 -0.242714 14 N s
427 -0.243891 16 O px 398 -0.240991 15 O px
271 0.228649 10 C s 423 -0.214555 16 O px
394 -0.212424 15 O px 499 -0.213223 22 H s
Vector 59 Occ=0.000000D+00 E= 8.278043D-02
MO Center= -6.7D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.296587 10 C s 479 -2.060227 20 H s
220 1.747882 8 C pz 489 -1.678498 21 H s
219 1.308123 8 C py 499 -1.281101 22 H s
161 -1.144562 6 C py 459 -1.117134 18 H s
271 0.909369 10 C s 246 -0.841974 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034430D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.816266 17 H s 133 -2.763026 5 C pz
479 -2.394794 20 H s 459 2.267865 18 H s
131 -2.157490 5 C px 275 2.000113 10 C s
102 1.793208 4 C px 161 1.789477 6 C py
217 -1.502036 8 C s 43 -1.408050 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103704D-01
MO Center= -1.3D+00, -3.4D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.984429 13 H s 161 2.835539 6 C py
459 2.396854 18 H s 335 2.316734 12 C py
479 -2.223729 20 H s 489 2.116215 21 H s
469 -1.830233 19 H s 133 -1.279731 5 C pz
449 1.195141 17 H s 131 -1.058637 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165971D-01
MO Center= -3.6D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.404766 10 C s 459 3.739974 18 H s
479 3.441506 20 H s 499 -3.422866 22 H s
219 3.063245 8 C py 352 -3.031465 13 H s
335 3.013651 12 C py 217 -2.595127 8 C s
489 -2.457319 21 H s 103 -2.049969 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280923D-01
MO Center= -4.5D-01, 2.1D-01, 2.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.380903 13 H s 335 -3.306741 12 C py
275 2.985481 10 C s 220 2.917126 8 C pz
479 2.565843 20 H s 307 -2.420116 11 C pz
449 2.276335 17 H s 489 -2.261828 21 H s
469 -2.010927 19 H s 333 -1.893594 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300126D-01
MO Center= 6.0D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.572561 17 H s 133 -5.350427 5 C pz
459 -4.756595 18 H s 131 -4.476643 5 C px
352 -4.333322 13 H s 161 -4.170893 6 C py
335 3.694782 12 C py 219 2.808488 8 C py
132 2.091132 5 C py 104 2.017509 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.379118D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.661852 18 H s 499 3.263080 22 H s
489 -2.760541 21 H s 161 2.340364 6 C py
352 -2.336750 13 H s 335 1.648870 12 C py
278 1.178392 10 C pz 449 -1.141693 17 H s
131 0.980717 5 C px 43 0.873134 2 N s
Vector 66 Occ=0.000000D+00 E= 1.414141D-01
MO Center= -2.8D-01, -8.2D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.757278 18 H s 161 2.990703 6 C py
499 2.269460 22 H s 104 -2.239326 4 C pz
307 -1.916957 11 C pz 489 -1.666539 21 H s
479 -1.532554 20 H s 372 -1.493599 14 N s
219 -1.403651 8 C py 305 -1.342419 11 C px
Vector 67 Occ=0.000000D+00 E= 1.474783D-01
MO Center= -8.1D-02, -1.9D+00, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -5.001119 18 H s 219 4.820120 8 C py
43 -3.938781 2 N s 275 3.702012 10 C s
217 -3.140576 8 C s 104 3.098299 4 C pz
130 3.076948 5 C s 131 -3.022473 5 C px
277 2.971436 10 C py 489 2.947036 21 H s
Vector 68 Occ=0.000000D+00 E= 1.630972D-01
MO Center= 3.3D-01, 1.0D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.668844 2 N s 459 -4.742882 18 H s
102 -4.460567 4 C px 104 -4.226653 4 C pz
161 -3.852281 6 C py 449 3.524741 17 H s
307 -3.498973 11 C pz 489 2.949400 21 H s
499 -2.210188 22 H s 372 -2.189471 14 N s
Vector 69 Occ=0.000000D+00 E= 1.800997D-01
MO Center= -2.6D-01, -1.8D+00, 5.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.808710 18 H s 449 3.464858 17 H s
160 -3.396719 6 C px 131 -3.121075 5 C px
133 -2.347562 5 C pz 372 -2.246307 14 N s
307 -2.206257 11 C pz 103 -1.960879 4 C py
499 1.886952 22 H s 335 1.854714 12 C py
Vector 70 Occ=0.000000D+00 E= 1.810570D-01
MO Center= 4.7D-02, -8.3D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.383658 6 C py 372 -3.904015 14 N s
307 -3.536969 11 C pz 479 3.498638 20 H s
489 -3.168400 21 H s 459 2.880475 18 H s
276 2.632515 10 C px 306 2.083578 11 C py
430 2.052635 16 O s 275 1.924893 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870301D-01
MO Center= -8.7D-02, 1.1D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.030574 11 C pz 372 5.781769 14 N s
217 -4.474646 8 C s 459 -4.385356 18 H s
161 -4.217914 6 C py 103 -3.800789 4 C py
352 3.637179 13 H s 304 -3.270970 11 C s
159 -2.934328 6 C s 219 2.760501 8 C py
Vector 72 Occ=0.000000D+00 E= 1.902314D-01
MO Center= -3.1D-01, -1.2D+00, 6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.699026 10 C s 161 -5.649232 6 C py
459 -5.028268 18 H s 220 4.982584 8 C pz
219 3.931405 8 C py 278 2.691053 10 C pz
132 2.477172 5 C py 130 -2.381795 5 C s
306 -2.339728 11 C py 102 -2.213481 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979342D-01
MO Center= -7.7D-01, 5.4D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.856235 2 N s 220 -4.937958 8 C pz
275 -4.727425 10 C s 307 4.164366 11 C pz
372 4.040470 14 N s 103 -2.761258 4 C py
217 -2.771072 8 C s 102 -2.703387 4 C px
72 -2.622764 3 O s 160 -2.446969 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006376D-01
MO Center= -1.0D+00, -4.5D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.720099 8 C pz 275 5.434383 10 C s
131 3.897933 5 C px 277 3.516568 10 C py
162 3.285357 6 C pz 489 3.165730 21 H s
459 -2.858675 18 H s 101 -2.711329 4 C s
372 2.714997 14 N s 499 -2.621222 22 H s
Vector 75 Occ=0.000000D+00 E= 2.009071D-01
MO Center= -1.6D-01, -2.8D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.091441 10 C s 161 -7.014872 6 C py
459 -5.805728 18 H s 219 5.515637 8 C py
43 5.335347 2 N s 102 -3.772771 4 C px
103 -3.772699 4 C py 217 -3.294135 8 C s
489 -3.262694 21 H s 130 3.169968 5 C s
Vector 76 Occ=0.000000D+00 E= 2.100465D-01
MO Center= -5.1D-01, -1.4D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.864484 6 C pz 217 6.660696 8 C s
131 4.486732 5 C px 459 -4.470807 18 H s
275 -4.164417 10 C s 306 -3.720832 11 C py
159 3.584894 6 C s 336 -2.857259 12 C pz
489 2.785244 21 H s 102 -2.737793 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148964D-01
MO Center= -5.0D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.155157 10 C s 372 -6.657999 14 N s
307 -6.269175 11 C pz 479 -4.783575 20 H s
161 4.703201 6 C py 220 4.580363 8 C pz
132 4.097202 5 C py 401 4.082493 15 O s
217 3.805096 8 C s 101 -3.680742 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196700D-01
MO Center= -2.6D-02, -4.6D-02, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.452082 10 C s 401 -4.567298 15 O s
132 3.505967 5 C py 499 -3.423038 22 H s
334 -3.311452 12 C px 102 2.984548 4 C px
305 2.917041 11 C px 372 2.931518 14 N s
374 2.761074 14 N py 489 -2.670390 21 H s
Vector 79 Occ=0.000000D+00 E= 2.212763D-01
MO Center= -5.6D-01, -4.9D-01, 3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.516395 14 N s 43 7.002405 2 N s
307 -6.788396 11 C pz 104 -6.618012 4 C pz
219 5.553325 8 C py 160 5.399970 6 C px
220 4.786011 8 C pz 336 3.395310 12 C pz
133 3.345595 5 C pz 275 3.301929 10 C s
Vector 80 Occ=0.000000D+00 E= 2.287658D-01
MO Center= 3.2D-01, -7.4D-01, 3.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.834709 8 C py 275 10.532359 10 C s
217 -9.858534 8 C s 131 -7.816688 5 C px
335 7.632506 12 C py 103 -6.644590 4 C py
162 -6.623347 6 C pz 305 6.329079 11 C px
133 -5.507153 5 C pz 352 -5.499032 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336032D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.139267 10 C s 217 -7.998227 8 C s
132 -7.361625 5 C py 220 -6.713062 8 C pz
131 -6.082372 5 C px 104 6.021675 4 C pz
219 5.736540 8 C py 130 5.362444 5 C s
159 -5.159547 6 C s 101 4.953490 4 C s
Vector 82 Occ=0.000000D+00 E= 2.395936D-01
MO Center= 2.3D-01, 2.9D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.520168 2 N s 220 6.060618 8 C pz
102 -5.908338 4 C px 131 5.778953 5 C px
161 4.203647 6 C py 101 -3.870793 4 C s
72 -3.794296 3 O s 14 -3.684115 1 O s
104 -3.682823 4 C pz 218 3.433303 8 C px
Vector 83 Occ=0.000000D+00 E= 2.411292D-01
MO Center= 4.7D-02, 5.5D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.331996 12 C py 352 -8.203082 13 H s
43 6.322596 2 N s 218 5.611914 8 C px
275 -3.569826 10 C s 499 3.522562 22 H s
161 3.498554 6 C py 305 -3.344681 11 C px
334 3.317389 12 C px 306 -3.202336 11 C py
Vector 84 Occ=0.000000D+00 E= 2.443305D-01
MO Center= -1.3D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.690089 10 C s 449 6.426814 17 H s
459 -5.733113 18 H s 217 -5.618255 8 C s
161 -4.762779 6 C py 103 -4.443737 4 C py
306 4.196946 11 C py 133 -4.044894 5 C pz
131 -3.802627 5 C px 219 3.796700 8 C py
Vector 85 Occ=0.000000D+00 E= 2.516178D-01
MO Center= -8.0D-01, -7.6D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.069192 6 C pz 160 7.359479 6 C px
130 -6.529545 5 C s 335 -5.525114 12 C py
430 5.098859 16 O s 103 5.064356 4 C py
219 -4.808120 8 C py 217 4.617287 8 C s
218 -4.602292 8 C px 131 4.566973 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525937D-01
MO Center= 1.5D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.865554 5 C pz 449 -9.977823 17 H s
459 8.647857 18 H s 43 6.683455 2 N s
161 6.320966 6 C py 131 5.929747 5 C px
104 -5.856892 4 C pz 275 5.619749 10 C s
220 3.164697 8 C pz 336 2.876047 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586619D-01
MO Center= 7.5D-02, -3.9D-01, 8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.814663 6 C pz 131 10.414996 5 C px
220 9.656497 8 C pz 217 8.975248 8 C s
130 -6.714216 5 C s 159 6.734629 6 C s
104 -6.108941 4 C pz 459 -6.096710 18 H s
101 -6.055557 4 C s 103 6.009765 4 C py
Vector 88 Occ=0.000000D+00 E= 2.677959D-01
MO Center= -3.5D-01, 8.9D-02, 5.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.069156 5 C px 305 -9.477657 11 C px
102 -7.675632 4 C px 162 7.054861 6 C pz
132 6.050556 5 C py 372 -5.966126 14 N s
217 4.949852 8 C s 334 4.317909 12 C px
101 -4.265924 4 C s 219 -4.144023 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683608D-01
MO Center= -3.9D-01, -8.2D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.539198 14 N s 160 8.139892 6 C px
162 7.438006 6 C pz 130 -6.236235 5 C s
218 -6.007740 8 C px 430 -5.890091 16 O s
489 -5.864458 21 H s 217 5.276413 8 C s
459 5.284297 18 H s 306 -4.701397 11 C py
Vector 90 Occ=0.000000D+00 E= 2.773513D-01
MO Center= -2.1D-01, -4.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.616626 6 C pz 336 -7.858528 12 C pz
131 7.569649 5 C px 217 5.758249 8 C s
307 5.251822 11 C pz 132 4.451438 5 C py
219 -4.344141 8 C py 102 -4.070803 4 C px
352 -3.970650 13 H s 103 3.775506 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828106D-01
MO Center= 2.0D-01, -1.1D+00, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.593998 1 O s 132 6.077168 5 C py
336 -5.520168 12 C pz 45 5.447043 2 N py
104 5.295567 4 C pz 334 -5.255829 12 C px
46 -5.153066 2 N pz 43 -4.749257 2 N s
161 -4.593373 6 C py 218 -4.128043 8 C px
Vector 92 Occ=0.000000D+00 E= 2.857343D-01
MO Center= -1.7D-01, -2.2D-02, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.139343 14 N s 220 -11.688392 8 C pz
307 10.636733 11 C pz 132 -7.044484 5 C py
217 -6.501511 8 C s 131 -6.460443 5 C px
159 -6.079200 6 C s 162 -5.640654 6 C pz
72 5.432608 3 O s 45 -5.158466 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867244D-01
MO Center= 1.8D-01, 5.2D-02, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.414641 8 C s 131 21.245326 5 C px
220 19.694706 8 C pz 132 18.975775 5 C py
162 18.133492 6 C pz 104 -17.980538 4 C pz
160 17.619918 6 C px 307 -16.712262 11 C pz
130 -15.988571 5 C s 101 -15.353775 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911396D-01
MO Center= 4.4D-01, 2.0D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.083791 2 N s 102 -8.813019 4 C px
219 8.041542 8 C py 161 -7.958494 6 C py
372 6.580313 14 N s 306 -6.080498 11 C py
14 -5.489064 1 O s 103 -5.412102 4 C py
104 -5.282954 4 C pz 459 -5.064563 18 H s
Vector 95 Occ=0.000000D+00 E= 2.956300D-01
MO Center= -2.2D-01, 4.8D-02, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.348866 11 C pz 103 -11.015293 4 C py
161 -8.776594 6 C py 220 -8.767679 8 C pz
372 8.105907 14 N s 217 -8.055778 8 C s
219 7.874011 8 C py 45 6.768973 2 N py
72 -6.769118 3 O s 104 6.041759 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025498D-01
MO Center= 2.4D-02, -1.0D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.649314 2 N s 220 -10.274371 8 C pz
372 -8.856450 14 N s 102 -8.622566 4 C px
219 -8.624655 8 C py 306 7.666575 11 C py
275 -7.360174 10 C s 14 -6.874225 1 O s
104 -6.780421 4 C pz 307 -6.594861 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069872D-01
MO Center= -2.4D-01, -1.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.095165 5 C px 372 12.837925 14 N s
162 11.247005 6 C pz 307 11.150625 11 C pz
219 -9.345555 8 C py 217 8.443789 8 C s
130 -8.331348 5 C s 336 -8.161616 12 C pz
43 7.278155 2 N s 101 -6.904074 4 C s
Vector 98 Occ=0.000000D+00 E= 3.140055D-01
MO Center= 4.2D-01, -4.7D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.660104 8 C py 307 7.564807 11 C pz
372 7.363922 14 N s 161 -6.030288 6 C py
217 -5.631555 8 C s 306 -5.376015 11 C py
131 -5.147524 5 C px 275 5.055905 10 C s
159 -4.742173 6 C s 103 -4.439800 4 C py
Vector 99 Occ=0.000000D+00 E= 3.246215D-01
MO Center= 3.5D-01, 1.1D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.313948 2 N s 104 -6.237771 4 C pz
220 5.487269 8 C pz 162 5.320545 6 C pz
372 -5.091803 14 N s 102 -4.524231 4 C px
130 -3.996808 5 C s 307 -3.907968 11 C pz
97 -3.851528 4 C s 459 -3.704749 18 H s
Vector 100 Occ=0.000000D+00 E= 3.304781D-01
MO Center= -5.5D-01, -6.1D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.858346 10 C s 219 10.913222 8 C py
162 -7.313189 6 C pz 307 -7.211435 11 C pz
336 7.197511 12 C pz 217 -6.294591 8 C s
43 -6.017646 2 N s 220 5.960489 8 C pz
160 -5.854348 6 C px 130 5.539792 5 C s
Vector 101 Occ=0.000000D+00 E= 3.354382D-01
MO Center= 2.6D-01, -4.9D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.832021 8 C s 219 -17.857102 8 C py
103 14.878692 4 C py 43 -14.245654 2 N s
162 13.318399 6 C pz 131 12.099559 5 C px
160 11.933501 6 C px 130 -10.830311 5 C s
372 10.356683 14 N s 161 10.038640 6 C py
Vector 102 Occ=0.000000D+00 E= 3.402417D-01
MO Center= 4.1D-01, 3.3D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.422972 8 C s 104 10.148115 4 C pz
131 -9.924240 5 C px 162 -9.087915 6 C pz
219 8.945098 8 C py 372 8.014022 14 N s
220 -7.732421 8 C pz 130 7.092944 5 C s
132 -7.090255 5 C py 307 7.100008 11 C pz
Vector 103 Occ=0.000000D+00 E= 3.454355D-01
MO Center= -5.7D-01, -6.3D-02, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.124194 14 N s 43 6.718962 2 N s
401 -5.723167 15 O s 307 5.685890 11 C pz
304 -3.804737 11 C s 159 -3.652237 6 C s
306 -3.505061 11 C py 213 -3.428645 8 C s
374 3.423479 14 N py 132 -3.371185 5 C py
Vector 104 Occ=0.000000D+00 E= 3.533670D-01
MO Center= -4.1D-01, -3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.937753 10 C s 220 8.227279 8 C pz
307 -7.910481 11 C pz 104 -7.313401 4 C pz
43 6.066891 2 N s 336 5.673276 12 C pz
133 4.278460 5 C pz 306 3.896375 11 C py
271 3.560222 10 C s 305 -3.453141 11 C px
Vector 105 Occ=0.000000D+00 E= 3.623383D-01
MO Center= -1.7D-01, -6.5D-02, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.826547 8 C pz 275 13.103805 10 C s
131 10.826902 5 C px 307 -10.729244 11 C pz
132 9.892682 5 C py 101 -9.574857 4 C s
130 -9.040597 5 C s 160 8.821131 6 C px
162 8.758598 6 C pz 217 7.696073 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687749D-01
MO Center= -1.3D-01, -1.8D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.649632 5 C px 217 9.936774 8 C s
220 7.523030 8 C pz 132 7.104965 5 C py
162 6.798448 6 C pz 372 -6.801928 14 N s
101 -6.696105 4 C s 307 -6.450729 11 C pz
103 6.156828 4 C py 130 -6.004531 5 C s
Vector 107 Occ=0.000000D+00 E= 3.719751D-01
MO Center= -2.2D-01, 1.0D-01, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.283383 14 N s 336 4.283922 12 C pz
46 4.133294 2 N pz 14 -4.101609 1 O s
307 4.113255 11 C pz 45 -3.731198 2 N py
132 -3.648323 5 C py 133 3.616943 5 C pz
72 3.316700 3 O s 217 -3.283754 8 C s
Vector 108 Occ=0.000000D+00 E= 3.790119D-01
MO Center= 1.9D-01, 6.1D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.937752 12 C pz 131 -6.514651 5 C px
217 -6.317454 8 C s 103 -5.893131 4 C py
334 5.667746 12 C px 374 5.026704 14 N py
219 4.935493 8 C py 101 4.684195 4 C s
307 -4.614696 11 C pz 130 4.171284 5 C s
Vector 109 Occ=0.000000D+00 E= 3.813092D-01
MO Center= 6.0D-01, -2.3D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.360796 5 C px 220 14.033622 8 C pz
217 12.220318 8 C s 162 10.330515 6 C pz
132 10.006483 5 C py 306 -8.824663 11 C py
104 -8.336628 4 C pz 160 8.282160 6 C px
161 -8.138668 6 C py 101 -8.076105 4 C s
Vector 110 Occ=0.000000D+00 E= 3.853674D-01
MO Center= -4.6D-01, -2.4D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.745082 5 C px 220 9.104926 8 C pz
130 -8.964032 5 C s 162 8.584499 6 C pz
217 8.625769 8 C s 336 -8.505380 12 C pz
275 -8.330403 10 C s 160 7.990422 6 C px
218 -7.793227 8 C px 101 -7.260566 4 C s
Vector 111 Occ=0.000000D+00 E= 3.924690D-01
MO Center= 1.7D-02, -3.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.540612 10 C s 217 -8.021322 8 C s
219 7.548696 8 C py 132 -7.288981 5 C py
305 5.273662 11 C px 162 -4.850241 6 C pz
159 -4.600597 6 C s 131 -4.447408 5 C px
130 4.363736 5 C s 307 4.370202 11 C pz
Vector 112 Occ=0.000000D+00 E= 3.943482D-01
MO Center= 2.0D-01, 1.0D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.898060 6 C py 130 8.704122 5 C s
219 8.466291 8 C py 220 -8.504567 8 C pz
104 7.495392 4 C pz 101 7.054695 4 C s
162 -5.811789 6 C pz 43 -5.552111 2 N s
307 5.554146 11 C pz 372 -5.235107 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967616D-01
MO Center= 2.5D-01, 3.8D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.073664 10 C s 220 9.442367 8 C pz
219 8.947636 8 C py 335 5.147447 12 C py
132 4.951462 5 C py 307 -4.829457 11 C pz
306 -4.084857 11 C py 130 -3.725119 5 C s
305 3.687333 11 C px 104 -3.542063 4 C pz
Vector 114 Occ=0.000000D+00 E= 4.017395D-01
MO Center= -2.4D-01, -1.6D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.494346 10 C s 220 10.475547 8 C pz
218 -9.155450 8 C px 335 -8.868311 12 C py
161 -8.066830 6 C py 130 -7.845387 5 C s
162 7.829630 6 C pz 334 -7.723725 12 C px
305 7.332792 11 C px 352 7.059647 13 H s
Vector 115 Occ=0.000000D+00 E= 4.159575D-01
MO Center= -6.7D-01, -2.7D-01, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.993337 11 C pz 220 15.871657 8 C pz
103 12.478135 4 C py 217 12.002218 8 C s
130 -10.069853 5 C s 372 -9.961679 14 N s
104 -9.808650 4 C pz 162 9.585158 6 C pz
101 -9.152755 4 C s 160 8.722603 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181368D-01
MO Center= 2.3D-01, 6.6D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.823167 10 C s 335 5.380096 12 C py
336 -5.226465 12 C pz 133 -4.839507 5 C pz
104 4.637950 4 C pz 352 -4.205014 13 H s
305 4.027391 11 C px 271 3.520188 10 C s
155 3.446770 6 C s 449 3.281656 17 H s
Vector 117 Occ=0.000000D+00 E= 4.222921D-01
MO Center= -3.1D-01, -4.8D-01, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.820271 6 C py 459 7.827309 18 H s
307 -7.764198 11 C pz 217 -6.374186 8 C s
305 5.945033 11 C px 14 5.456237 1 O s
306 5.266366 11 C py 45 5.199299 2 N py
46 -4.827184 2 N pz 275 4.688691 10 C s
Vector 118 Occ=0.000000D+00 E= 4.237418D-01
MO Center= -7.6D-01, -6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.888017 6 C py 220 7.598408 8 C pz
103 7.489662 4 C py 307 -6.449594 11 C pz
217 5.706244 8 C s 459 5.398696 18 H s
372 -5.201576 14 N s 131 5.053943 5 C px
45 -4.784588 2 N py 335 -4.788557 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336828D-01
MO Center= -2.4D-01, -2.0D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.728370 14 N py 217 7.256038 8 C s
104 -6.747115 4 C pz 133 6.452739 5 C pz
430 6.363179 16 O s 131 6.310908 5 C px
219 -6.091911 8 C py 306 -6.065966 11 C py
401 -6.093336 15 O s 449 -4.864882 17 H s
Vector 120 Occ=0.000000D+00 E= 4.387733D-01
MO Center= 2.3D-01, -3.3D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.104424 5 C py 220 8.211888 8 C pz
217 6.519309 8 C s 162 6.222720 6 C pz
449 5.952047 17 H s 160 5.390159 6 C px
336 -5.354427 12 C pz 161 -5.079829 6 C py
126 -4.871547 5 C s 102 4.767105 4 C px
Vector 121 Occ=0.000000D+00 E= 4.431519D-01
MO Center= -2.1D-01, 3.9D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -8.615203 12 C py 306 8.251463 11 C py
219 -7.045805 8 C py 46 5.924529 2 N pz
72 4.407451 3 O s 45 -4.270954 2 N py
329 -4.075517 12 C s 275 -3.932595 10 C s
372 -3.828077 14 N s 14 -3.798999 1 O s
Vector 122 Occ=0.000000D+00 E= 4.448719D-01
MO Center= -1.4D-01, 1.3D-01, -9.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.202404 6 C pz 132 10.021716 5 C py
219 -9.595315 8 C py 131 8.979880 5 C px
217 7.184672 8 C s 220 6.866515 8 C pz
104 -6.249843 4 C pz 130 -6.137518 5 C s
305 -5.883372 11 C px 101 -5.515017 4 C s
Vector 123 Occ=0.000000D+00 E= 4.512587D-01
MO Center= 1.6D-02, -3.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.202403 4 C pz 220 -8.477862 8 C pz
133 -7.270329 5 C pz 372 -7.015406 14 N s
219 6.857919 8 C py 374 6.835682 14 N py
336 -6.505554 12 C pz 430 5.386224 16 O s
306 -5.261004 11 C py 335 5.261508 12 C py
Vector 124 Occ=0.000000D+00 E= 4.527624D-01
MO Center= -1.1D+00, -8.6D-02, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.286777 10 C s 218 8.942505 8 C px
220 -6.876705 8 C pz 160 -6.727125 6 C px
375 5.925450 14 N pz 305 -5.119517 11 C px
372 -4.980867 14 N s 130 4.827766 5 C s
307 -4.802423 11 C pz 430 4.640946 16 O s
Vector 125 Occ=0.000000D+00 E= 4.590874D-01
MO Center= -1.6D+00, -7.3D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.904051 8 C pz 307 -9.803570 11 C pz
217 7.229488 8 C s 159 7.013513 6 C s
188 -4.774958 7 O s 131 4.278891 5 C px
213 4.205835 8 C s 248 -4.109839 9 O py
132 3.937371 5 C py 499 -3.955459 22 H s
Vector 126 Occ=0.000000D+00 E= 4.642534D-01
MO Center= -5.9D-01, 3.3D-02, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.586907 8 C pz 43 8.281562 2 N s
307 -7.221604 11 C pz 162 -6.457058 6 C pz
14 -5.830688 1 O s 372 -5.412593 14 N s
102 4.972701 4 C px 104 -4.124500 4 C pz
335 3.986712 12 C py 375 3.982485 14 N pz
Vector 127 Occ=0.000000D+00 E= 4.670513D-01
MO Center= 2.4D-01, -8.0D-02, 6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.513885 8 C s 103 14.195086 4 C py
219 -12.948463 8 C py 131 12.149221 5 C px
162 10.355711 6 C pz 220 9.838167 8 C pz
130 -9.183768 5 C s 101 -8.221159 4 C s
159 8.149184 6 C s 45 -7.902743 2 N py
Vector 128 Occ=0.000000D+00 E= 4.742334D-01
MO Center= -8.7D-02, -4.0D-01, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.161729 2 N s 131 10.082510 5 C px
162 8.596801 6 C pz 336 -7.251679 12 C pz
217 6.956969 8 C s 72 -5.807544 3 O s
449 -5.252596 17 H s 133 5.205448 5 C pz
219 -5.150432 8 C py 102 -4.780083 4 C px
Vector 129 Occ=0.000000D+00 E= 4.779668D-01
MO Center= -2.0D-01, -2.2D-02, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.196288 8 C pz 131 8.562476 5 C px
372 -7.248857 14 N s 217 7.051225 8 C s
43 6.668684 2 N s 101 -6.154463 4 C s
130 -5.384441 5 C s 375 -5.354101 14 N pz
103 5.097445 4 C py 132 4.756119 5 C py
Vector 130 Occ=0.000000D+00 E= 4.809049D-01
MO Center= 1.6D-01, 4.3D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.451179 8 C pz 104 -11.696819 4 C pz
131 10.291005 5 C px 307 -9.280201 11 C pz
217 8.687917 8 C s 372 8.704962 14 N s
130 -7.113254 5 C s 132 6.982211 5 C py
162 7.000276 6 C pz 101 -6.782468 4 C s
Vector 131 Occ=0.000000D+00 E= 4.861861D-01
MO Center= -4.5D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.586833 14 N s 43 8.037002 2 N s
430 -6.155398 16 O s 161 5.654630 6 C py
220 -5.061047 8 C pz 307 5.067385 11 C pz
219 -4.226031 8 C py 335 4.114158 12 C py
459 4.106825 18 H s 218 -3.863046 8 C px
Vector 132 Occ=0.000000D+00 E= 4.931733D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.945122 6 C px 131 14.895503 5 C px
217 13.927800 8 C s 220 12.497806 8 C pz
132 12.010955 5 C py 101 -10.635821 4 C s
133 10.003174 5 C pz 130 -9.780601 5 C s
162 9.823804 6 C pz 334 -9.619439 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993118D-01
MO Center= -7.2D-01, -2.0D-01, -8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.263533 14 N s 162 -8.764848 6 C pz
220 -8.612214 8 C pz 217 -8.087725 8 C s
218 7.993404 8 C px 188 7.449486 7 O s
307 7.034860 11 C pz 401 -6.715248 15 O s
132 -6.573840 5 C py 160 -6.540158 6 C px
Vector 134 Occ=0.000000D+00 E= 5.044455D-01
MO Center= -1.5D-02, 1.2D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.881748 14 N s 43 12.763442 2 N s
217 -9.899442 8 C s 103 -9.128764 4 C py
131 -9.088834 5 C px 160 -8.831634 6 C px
72 -7.955044 3 O s 430 -7.017857 16 O s
130 6.837182 5 C s 132 -6.698878 5 C py
center of mass
--------------
x = -0.11155348 y = -0.07799776 z = 0.03625329
moments of inertia (a.u.)
------------------
4225.515158793005 -837.929362990586 -1137.032978329332
-837.929362990586 4202.533455965829 -244.570474483537
-1137.032978329332 -244.570474483537 2945.008213771565
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.089599 7.755925 7.755925 -15.422251
1 0 1 0 -0.966860 8.831200 8.831200 -18.629259
1 0 0 1 -0.617524 -1.624431 -1.624431 2.631339
2 2 0 0 -83.621772 -416.054537 -416.054537 748.487301
2 1 1 0 -8.187294 -222.813134 -222.813134 437.438975
2 1 0 1 -9.460614 -290.356317 -290.356317 571.252019
2 0 2 0 -73.970126 -443.798126 -443.798126 813.626127
2 0 1 1 3.336592 -70.431077 -70.431077 144.198745
2 0 0 2 -90.535091 -753.781153 -753.781153 1417.027215
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.344055 0.718076 5.745405 0.000090 -0.000123 0.000233
2 N 3.552590 1.858957 3.873098 -0.000091 0.000290 -0.000353
3 O 4.374429 3.943601 3.232997 -0.000021 -0.000142 0.000058
4 C 1.556516 0.684298 2.351079 0.000080 -0.000212 0.000051
5 C 0.590883 -1.623166 3.110969 -0.000091 0.000160 -0.000016
6 C -1.709729 -2.606059 1.879525 0.000100 0.000035 -0.000037
7 O -4.102200 -1.849365 3.223494 0.000020 0.000030 -0.000159
8 C -1.729714 -1.842932 -0.819389 -0.000025 -0.000251 0.000050
9 O -3.095883 -3.343697 -2.456765 -0.000018 0.000173 -0.000130
10 C -1.652013 -5.210183 -3.755446 0.000096 -0.000035 0.000048
11 C -0.702972 0.476793 -1.497498 -0.000052 0.000285 0.000005
12 C 0.829790 1.906829 0.129509 -0.000044 -0.000017 0.000096
13 H 1.502240 3.749288 -0.383256 -0.000020 0.000007 -0.000040
14 N -1.133447 1.542613 -4.009260 0.000031 -0.000150 -0.000143
15 O -1.386160 3.851439 -4.181386 0.000022 0.000054 0.000037
16 O -1.203564 0.117644 -5.845769 0.000001 0.000043 0.000093
17 H 1.408299 -2.605990 4.695122 -0.000006 -0.000005 0.000003
18 H -1.844757 -4.655782 2.030224 0.000012 -0.000048 0.000114
19 H -4.015784 -0.040750 3.400807 0.000013 -0.000057 0.000093
20 H -2.982097 -6.286744 -4.900700 -0.000014 -0.000058 0.000024
21 H -0.721769 -6.484233 -2.417944 -0.000047 -0.000013 0.000003
22 H -0.244357 -4.331103 -4.976085 -0.000036 0.000035 -0.000029
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.67 |
----------------------------------------
| WALL | 0.01 | 19.36 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -831.89955279 -2.3D-06 0.00028 0.00004 0.00356 0.01150 3530.4
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 1.23351 0.00028
2 Stretch 2 3 1.23321 -0.00015
3 Stretch 2 4 1.46656 -0.00004
4 Stretch 4 5 1.38340 -0.00008
5 Stretch 4 12 1.39587 0.00002
6 Stretch 5 6 1.47557 -0.00003
7 Stretch 5 17 1.07719 0.00000
8 Stretch 6 7 1.50632 -0.00007
9 Stretch 6 8 1.48424 0.00001
10 Stretch 6 18 1.08994 0.00006
11 Stretch 7 19 0.96275 -0.00005
12 Stretch 8 9 1.37990 0.00001
13 Stretch 8 11 1.38955 0.00010
14 Stretch 9 10 1.42535 0.00002
15 Stretch 10 20 1.08961 0.00003
16 Stretch 10 21 1.09445 -0.00001
17 Stretch 10 22 1.09019 0.00001
18 Stretch 11 12 1.40422 -0.00006
19 Stretch 11 14 1.46174 -0.00002
20 Stretch 12 13 1.07278 0.00001
21 Stretch 14 15 1.23245 0.00005
22 Stretch 14 16 1.23063 -0.00010
23 Bend 1 2 3 122.59517 -0.00002
24 Bend 1 2 4 118.56917 -0.00000
25 Bend 2 4 5 118.71907 0.00002
26 Bend 2 4 12 117.67881 -0.00005
27 Bend 3 2 4 118.83565 0.00002
28 Bend 4 5 6 119.17709 0.00003
29 Bend 4 5 17 120.26783 -0.00001
30 Bend 4 12 11 115.19845 0.00002
31 Bend 4 12 13 122.87797 0.00002
32 Bend 5 4 12 123.51235 0.00003
33 Bend 5 6 7 113.03138 0.00001
34 Bend 5 6 8 109.56817 0.00001
35 Bend 5 6 18 111.87363 -0.00001
36 Bend 6 5 17 120.31854 -0.00002
37 Bend 6 7 19 105.68542 0.00003
38 Bend 6 8 9 116.83080 0.00005
39 Bend 6 8 11 119.08233 -0.00004
40 Bend 7 6 8 112.08632 -0.00001
41 Bend 7 6 18 100.07278 -0.00001
42 Bend 8 6 18 109.91950 0.00003
43 Bend 8 9 10 114.88004 -0.00000
44 Bend 8 11 12 122.92879 -0.00003
45 Bend 8 11 14 120.98068 0.00001
46 Bend 9 8 11 123.44466 -0.00000
47 Bend 9 10 20 106.51132 0.00001
48 Bend 9 10 21 110.86535 -0.00001
49 Bend 9 10 22 110.87054 -0.00002
50 Bend 11 12 13 121.75563 -0.00003
51 Bend 11 14 15 117.81512 -0.00003
52 Bend 11 14 16 119.10149 -0.00000
53 Bend 12 11 14 116.07885 0.00002
54 Bend 15 14 16 123.07963 0.00003
55 Bend 20 10 21 109.15716 -0.00003
56 Bend 20 10 22 109.56799 0.00001
57 Bend 21 10 22 109.79763 0.00003
58 Torsion 1 2 4 5 1.73351 0.00000
59 Torsion 1 2 4 12 -174.94362 -0.00001
60 Torsion 2 4 5 6 169.10881 0.00001
61 Torsion 2 4 5 17 -5.32193 0.00001
62 Torsion 2 4 12 11 167.86766 -0.00001
63 Torsion 2 4 12 13 -7.49250 0.00000
64 Torsion 3 2 4 5 -178.30462 -0.00000
65 Torsion 3 2 4 12 5.01825 -0.00002
66 Torsion 4 5 6 7 -91.59222 -0.00000
67 Torsion 4 5 6 8 34.19146 -0.00001
68 Torsion 4 5 6 18 156.35496 0.00002
69 Torsion 4 12 11 8 8.74932 -0.00001
70 Torsion 4 12 11 14 -170.01698 0.00001
71 Torsion 5 4 12 11 -8.63702 -0.00002
72 Torsion 5 4 12 13 176.00283 -0.00001
73 Torsion 5 6 7 19 52.57821 -0.00002
74 Torsion 5 6 8 9 154.87618 0.00002
75 Torsion 5 6 8 11 -33.98984 0.00001
76 Torsion 6 5 4 12 -14.42075 0.00003
77 Torsion 6 8 9 10 -95.79198 0.00004
78 Torsion 6 8 11 12 14.01043 0.00001
79 Torsion 6 8 11 14 -167.28207 -0.00002
80 Torsion 7 6 5 17 82.83564 0.00000
81 Torsion 7 6 8 9 -78.80083 0.00002
82 Torsion 7 6 8 11 92.33315 0.00002
83 Torsion 8 6 5 17 -151.38069 -0.00000
84 Torsion 8 6 7 19 -71.84243 -0.00002
85 Torsion 8 9 10 20 177.60433 -0.00003
86 Torsion 8 9 10 21 58.96556 -0.00000
87 Torsion 8 9 10 22 -63.25991 -0.00003
88 Torsion 8 11 12 13 -175.83326 -0.00002
89 Torsion 8 11 14 15 143.84229 0.00002
90 Torsion 8 11 14 16 -36.84138 0.00002
91 Torsion 9 8 6 18 31.55242 0.00001
92 Torsion 9 8 11 12 -175.47656 0.00001
93 Torsion 9 8 11 14 3.23094 -0.00002
94 Torsion 10 9 8 11 93.49741 0.00005
95 Torsion 11 8 6 18 -157.31360 0.00001
96 Torsion 12 4 5 17 171.14851 0.00002
97 Torsion 12 11 14 15 -37.36552 -0.00000
98 Torsion 12 11 14 16 141.95081 -0.00001
99 Torsion 13 12 11 14 5.40044 0.00001
100 Torsion 17 5 6 18 -29.21719 0.00003
101 Torsion 18 6 7 19 171.70109 -0.00004
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.72469E-07
Largest S eigenvalue : 6.11803E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.72D-07 1.53D-06 2.21D-06 5.57D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3378.8
Time prior to 1st pass: 3378.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995139280 -1.86D+03 6.03D-05 2.43D-04 3388.5
d= 0,ls=0.0,diis 2 -831.8995508856 -3.70D-05 2.77D-05 2.59D-05 3398.3
d= 0,ls=0.0,diis 3 -831.8995325482 1.83D-05 2.00D-05 1.86D-04 3408.1
d= 0,ls=0.0,diis 4 -831.8995540245 -2.15D-05 2.59D-06 1.50D-06 3417.8
d= 0,ls=0.0,diis 5 -831.8995540446 -2.01D-08 1.62D-06 1.17D-06 3427.6
Total DFT energy = -831.899554044556
One electron energy = -3196.836966927827
Coulomb energy = 1441.959877949292
Exchange-Corr. energy = -106.109563344526
Nuclear repulsion energy = 1029.087098278505
Numeric. integr. density = 112.000037735326
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004211D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108113D+00
MO Center= -6.4D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389616 14 N s 422 0.269344 16 O s
393 0.265976 15 O s 368 0.164224 14 N s
426 0.158355 16 O s 397 0.152411 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101932D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390585 2 N s 6 0.267474 1 O s
64 0.267644 3 O s 10 0.157034 1 O s
68 0.156450 3 O s 39 0.150524 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396606D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.435041 9 O s 242 0.274392 9 O s
393 -0.186299 15 O s 422 0.163741 16 O s
Vector 19 Occ=2.000000D+00 E=-9.306423D-01
MO Center= -8.3D-01, 2.9D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.320194 16 O s 393 0.307888 15 O s
238 0.246496 9 O s 426 -0.229911 16 O s
397 0.216825 15 O s 242 0.163257 9 O s
366 0.163643 14 N py
Vector 20 Occ=2.000000D+00 E=-9.265660D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357588 1 O s 64 -0.357409 3 O s
10 0.264569 1 O s 68 -0.264624 3 O s
37 -0.164077 2 N py
Vector 21 Occ=2.000000D+00 E=-8.709107D-01
MO Center= -1.9D+00, -8.9D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503096 7 O s 184 0.347990 7 O s
176 -0.170752 7 O s 151 0.168176 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489979D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251372 11 C s 93 0.241403 4 C s
325 0.212483 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938825D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248675 4 C s 296 -0.242483 11 C s
372 0.157711 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438248D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267410 6 C s 209 0.203815 8 C s
122 0.161585 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000148D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351753 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759052D-01
MO Center= 8.6D-02, 3.5D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286714 12 C s 364 -0.221105 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362227D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211523 5 C s 209 0.206725 8 C s
267 0.199083 10 C s 35 0.194670 2 N s
238 -0.163778 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008800D-01
MO Center= -4.7D-01, -4.1D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249476 6 C s 325 0.171847 12 C s
Vector 29 Occ=2.000000D+00 E=-4.588278D-01
MO Center= 4.8D-02, 4.4D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217736 16 O s 422 0.200652 16 O s
364 -0.195551 14 N s 397 0.168832 15 O s
393 0.159410 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449884D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191143 1 O s 68 0.182167 3 O s
6 0.174601 1 O s 64 0.165756 3 O s
35 -0.162073 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171628D-01
MO Center= -5.6D-01, 3.2D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272937 14 N px 361 0.179648 14 N px
220 0.174242 8 C pz 369 0.172571 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088404D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229202 2 N px 38 -0.193039 2 N pz
32 0.150438 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041129D-01
MO Center= -4.5D-01, -6.3D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142861 9 O pz 240 0.138061 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016339D-01
MO Center= 8.9D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.214090 15 O s 366 0.196305 14 N py
395 -0.183752 15 O py 426 0.180716 16 O s
393 -0.178012 15 O s 425 -0.156029 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930250D-01
MO Center= 1.4D+00, 9.4D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.225373 1 O s 68 -0.196094 3 O s
6 0.180493 1 O s 9 0.162284 1 O pz
37 0.157875 2 N py 64 -0.155978 3 O s
38 -0.154203 2 N pz 66 -0.153348 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815321D-01
MO Center= 3.4D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188708 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679653D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212071 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552370D-01
MO Center= -5.2D-01, -1.2D+00, -3.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159947 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493549D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191173 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.188159D-01
MO Center= -3.7D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.148994 10 C py 497 0.134380 22 H s
Vector 41 Occ=2.000000D+00 E=-3.075499D-01
MO Center= -8.6D-01, -1.3D+00, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183301 6 C py 181 0.160399 7 O px
Vector 42 Occ=2.000000D+00 E=-3.017006D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147009 12 C py 209 0.133740 8 C s
123 0.132697 5 C px
Vector 43 Occ=2.000000D+00 E=-2.628672D-01
MO Center= -7.4D-02, -6.2D-01, 8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167123 17 H s 125 0.155848 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.442078D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243568 9 O px 243 0.213612 9 O px
235 0.168053 9 O px 268 -0.159936 10 C px
477 0.158034 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353477D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178796 7 O py 184 -0.175337 7 O s
457 0.154255 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172996D-01
MO Center= -3.5D-01, 6.8D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144412 12 C px
Vector 47 Occ=2.000000D+00 E=-2.021196D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224821 15 O px 398 0.202919 15 O px
425 0.176446 16 O pz 423 -0.166083 16 O px
396 0.159381 15 O pz 390 0.155114 15 O px
429 0.155583 16 O pz 427 -0.151778 16 O px
Vector 48 Occ=2.000000D+00 E=-1.976044D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244645 16 O px 372 0.236717 14 N s
427 -0.223536 16 O px 394 0.207847 15 O px
398 0.190775 15 O px 307 0.184647 11 C pz
419 -0.168494 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948640D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236707 3 O px 69 0.216389 3 O px
7 -0.202609 1 O px 11 -0.185070 1 O px
9 0.183219 1 O pz 13 0.165261 1 O pz
67 -0.164632 3 O pz 61 0.162848 3 O px
Vector 50 Occ=2.000000D+00 E=-1.923721D-01
MO Center= 1.5D+00, 1.2D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188662 3 O pz 7 0.181444 1 O px
71 0.180781 3 O pz 11 0.163643 1 O px
43 0.164325 2 N s 65 0.161917 3 O px
396 0.154708 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795970D-01
MO Center= -6.7D-01, 3.2D-01, -1.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.240790 16 O py 396 0.234262 15 O pz
400 0.221225 15 O pz 428 0.216633 16 O py
420 0.168695 16 O py 392 0.161913 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751358D-01
MO Center= -1.2D+00, -6.6D-01, -5.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.183830 8 C py 162 0.178587 6 C pz
183 0.178242 7 O pz 187 0.167440 7 O pz
396 0.159710 15 O pz 241 0.153075 9 O pz
Vector 53 Occ=2.000000D+00 E=-1.716551D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261984 1 O py 67 -0.255265 3 O pz
12 0.237783 1 O py 71 -0.234154 3 O pz
4 0.183157 1 O py 131 -0.183559 5 C px
7 0.178480 1 O px 63 -0.177597 3 O pz
11 0.172459 1 O px 65 -0.161451 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441507D-01
MO Center= -1.4D+00, -1.2D+00, 3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.251349 7 O pz 187 0.246270 7 O pz
241 -0.199881 9 O pz 245 -0.199174 9 O pz
179 0.175116 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.310462D-01
MO Center= -1.2D-01, -5.0D-02, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180665 11 C px
Vector 56 Occ=2.000000D+00 E=-4.953885D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182274 8 C px 214 0.181433 8 C px
330 -0.182229 12 C px 326 -0.176159 12 C px
219 -0.153327 8 C py
Vector 57 Occ=0.000000D+00 E= 3.320801D-02
MO Center= 1.5D+00, 9.1D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.279031 8 C pz 40 -0.249554 2 N px
161 0.232689 6 C py 36 -0.214565 2 N px
42 0.204420 2 N pz 38 0.174416 2 N pz
162 0.167950 6 C pz 69 0.166855 3 O px
11 0.162629 1 O px 41 0.159155 2 N py
Vector 58 Occ=0.000000D+00 E= 3.635071D-02
MO Center= -4.5D-01, 5.3D-01, -1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.363024 14 N px 365 0.310245 14 N px
275 0.306692 10 C s 372 -0.247548 14 N s
427 -0.242538 16 O px 398 -0.239786 15 O px
271 0.228793 10 C s 423 -0.213377 16 O px
499 -0.213998 22 H s 394 -0.211358 15 O px
Vector 59 Occ=0.000000D+00 E= 8.282068D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.300675 10 C s 479 -2.063477 20 H s
220 1.757976 8 C pz 489 -1.675597 21 H s
219 1.300002 8 C py 499 -1.282711 22 H s
161 -1.141840 6 C py 459 -1.121376 18 H s
271 0.909397 10 C s 246 -0.842185 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034638D-01
MO Center= -3.2D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.816181 17 H s 133 -2.765909 5 C pz
479 -2.390750 20 H s 459 2.258021 18 H s
131 -2.164301 5 C px 275 2.001486 10 C s
102 1.793703 4 C px 161 1.775020 6 C py
217 -1.511232 8 C s 43 -1.408358 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103685D-01
MO Center= -1.3D+00, -3.5D-01, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.985133 13 H s 161 2.845532 6 C py
459 2.418546 18 H s 335 2.318638 12 C py
479 -2.221326 20 H s 489 2.109447 21 H s
469 -1.830755 19 H s 133 -1.287469 5 C pz
449 1.207695 17 H s 131 -1.070456 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165872D-01
MO Center= -3.6D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.397458 10 C s 459 3.734495 18 H s
479 3.447549 20 H s 499 -3.418487 22 H s
219 3.035317 8 C py 352 -3.025973 13 H s
335 3.002141 12 C py 217 -2.564067 8 C s
489 -2.464220 21 H s 103 -2.030029 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280832D-01
MO Center= -4.4D-01, 2.2D-01, 2.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.405055 13 H s 335 -3.326109 12 C py
275 2.989044 10 C s 220 2.933147 8 C pz
479 2.561086 20 H s 307 -2.422217 11 C pz
489 -2.266376 21 H s 449 2.243707 17 H s
469 -2.009485 19 H s 333 -1.897566 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300310D-01
MO Center= 5.9D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.576057 17 H s 133 -5.349479 5 C pz
459 -4.748228 18 H s 131 -4.460801 5 C px
352 -4.305449 13 H s 161 -4.158363 6 C py
335 3.667220 12 C py 219 2.778040 8 C py
132 2.098361 5 C py 104 2.014073 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.378884D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.608402 18 H s 499 3.270114 22 H s
489 -2.735254 21 H s 352 -2.334101 13 H s
161 2.307926 6 C py 335 1.649915 12 C py
278 1.169201 10 C pz 449 -1.115692 17 H s
131 0.951435 5 C px 334 0.876448 12 C px
Vector 66 Occ=0.000000D+00 E= 1.414727D-01
MO Center= -2.8D-01, -8.4D-01, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.789372 18 H s 161 3.005855 6 C py
499 2.318950 22 H s 104 -2.248047 4 C pz
307 -1.883475 11 C pz 489 -1.698826 21 H s
479 -1.540834 20 H s 372 -1.454254 14 N s
219 -1.420391 8 C py 305 -1.361692 11 C px
Vector 67 Occ=0.000000D+00 E= 1.474474D-01
MO Center= -8.6D-02, -1.9D+00, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.972506 18 H s 219 4.806419 8 C py
43 -3.928182 2 N s 275 3.745028 10 C s
217 -3.127854 8 C s 104 3.064017 4 C pz
130 3.059290 5 C s 131 -3.018314 5 C px
277 2.973451 10 C py 489 2.910087 21 H s
Vector 68 Occ=0.000000D+00 E= 1.630915D-01
MO Center= 3.4D-01, 1.0D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.681610 2 N s 459 -4.730981 18 H s
102 -4.467531 4 C px 104 -4.233481 4 C pz
161 -3.850228 6 C py 307 -3.523883 11 C pz
449 3.525852 17 H s 489 2.937935 21 H s
372 -2.204820 14 N s 499 -2.213066 22 H s
Vector 69 Occ=0.000000D+00 E= 1.801499D-01
MO Center= -2.6D-01, -1.8D+00, 7.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -3.801091 18 H s 449 3.458690 17 H s
160 -3.411442 6 C px 131 -3.144149 5 C px
133 -2.341554 5 C pz 372 -2.216077 14 N s
307 -2.170408 11 C pz 103 -1.985948 4 C py
499 1.905936 22 H s 335 1.850892 12 C py
Vector 70 Occ=0.000000D+00 E= 1.810977D-01
MO Center= 5.0D-02, -8.2D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.341541 6 C py 372 -3.898439 14 N s
307 -3.533047 11 C pz 479 3.508628 20 H s
489 -3.141835 21 H s 459 2.829587 18 H s
276 2.643946 10 C px 306 2.071446 11 C py
430 2.050204 16 O s 275 1.967053 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870613D-01
MO Center= -9.3D-02, 9.9D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.045656 11 C pz 372 5.830128 14 N s
217 -4.407225 8 C s 459 -4.327924 18 H s
161 -4.161884 6 C py 103 -3.757397 4 C py
352 3.625272 13 H s 304 -3.269279 11 C s
159 -2.911270 6 C s 219 2.681349 8 C py
Vector 72 Occ=0.000000D+00 E= 1.902170D-01
MO Center= -3.2D-01, -1.2D+00, 6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.693656 10 C s 161 -5.662409 6 C py
459 -5.036003 18 H s 220 4.991608 8 C pz
219 3.936718 8 C py 278 2.699452 10 C pz
132 2.479455 5 C py 130 -2.397437 5 C s
306 -2.340216 11 C py 102 -2.201910 4 C px
Vector 73 Occ=0.000000D+00 E= 1.978992D-01
MO Center= -7.8D-01, 5.6D-01, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.869373 2 N s 220 -4.883457 8 C pz
275 -4.598325 10 C s 307 4.155013 11 C pz
372 4.046146 14 N s 103 -2.791909 4 C py
217 -2.801146 8 C s 102 -2.732412 4 C px
72 -2.625736 3 O s 160 -2.473689 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006604D-01
MO Center= -1.1D+00, -4.8D-01, -9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.541425 8 C pz 275 4.076505 10 C s
131 3.898000 5 C px 162 3.538960 6 C pz
489 3.447489 21 H s 277 3.381897 10 C py
101 -2.923314 4 C s 372 2.885942 14 N s
130 -2.867389 5 C s 430 -2.630956 16 O s
Vector 75 Occ=0.000000D+00 E= 2.009533D-01
MO Center= -8.9D-02, -2.8D+00, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.658438 10 C s 161 -7.132364 6 C py
459 -6.077483 18 H s 219 5.722175 8 C py
43 5.337416 2 N s 102 -3.793070 4 C px
103 -3.576147 4 C py 217 -3.080815 8 C s
499 -3.071856 22 H s 489 -2.925298 21 H s
Vector 76 Occ=0.000000D+00 E= 2.099886D-01
MO Center= -5.1D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.890303 6 C pz 217 6.696647 8 C s
131 4.501600 5 C px 459 -4.453376 18 H s
275 -4.104089 10 C s 306 -3.709145 11 C py
159 3.606522 6 C s 336 -2.872156 12 C pz
489 2.792984 21 H s 102 -2.718364 4 C px
Vector 77 Occ=0.000000D+00 E= 2.149313D-01
MO Center= -5.0D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.247821 10 C s 372 -6.685647 14 N s
307 -6.343305 11 C pz 479 -4.778059 20 H s
161 4.744574 6 C py 220 4.621693 8 C pz
132 4.109546 5 C py 401 4.072455 15 O s
217 3.750358 8 C s 101 -3.694352 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196694D-01
MO Center= -2.9D-02, -2.1D-02, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.350897 10 C s 401 -4.617159 15 O s
132 3.477102 5 C py 499 -3.400650 22 H s
334 -3.332851 12 C px 372 3.076799 14 N s
102 2.987771 4 C px 305 2.921517 11 C px
374 2.766788 14 N py 489 -2.633141 21 H s
Vector 79 Occ=0.000000D+00 E= 2.212338D-01
MO Center= -5.6D-01, -5.0D-01, 4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.411605 14 N s 43 6.993616 2 N s
307 -6.746750 11 C pz 104 -6.610359 4 C pz
219 5.515791 8 C py 160 5.426934 6 C px
220 4.789032 8 C pz 133 3.355474 5 C pz
336 3.369882 12 C pz 479 3.329269 20 H s
Vector 80 Occ=0.000000D+00 E= 2.287223D-01
MO Center= 3.2D-01, -7.6D-01, 2.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.839804 8 C py 275 10.543949 10 C s
217 -9.829766 8 C s 131 -7.790425 5 C px
335 7.603103 12 C py 103 -6.626307 4 C py
162 -6.606575 6 C pz 305 6.344702 11 C px
133 -5.476273 5 C pz 352 -5.477069 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336623D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.117054 10 C s 217 -8.005538 8 C s
132 -7.370206 5 C py 220 -6.725547 8 C pz
131 -6.110523 5 C px 104 6.036222 4 C pz
219 5.763735 8 C py 130 5.390622 5 C s
159 -5.146879 6 C s 305 5.009910 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395957D-01
MO Center= 2.3D-01, 2.8D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.595785 2 N s 220 6.055494 8 C pz
102 -5.910411 4 C px 131 5.763245 5 C px
161 4.231504 6 C py 101 -3.878077 4 C s
72 -3.838934 3 O s 104 -3.711531 4 C pz
14 -3.689157 1 O s 218 3.471698 8 C px
Vector 83 Occ=0.000000D+00 E= 2.411973D-01
MO Center= 6.0D-02, 5.7D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.405312 12 C py 352 -8.260324 13 H s
43 6.149227 2 N s 218 5.559443 8 C px
275 -3.610174 10 C s 499 3.562125 22 H s
161 3.425942 6 C py 334 3.324835 12 C px
305 -3.261659 11 C px 306 -3.231119 11 C py
Vector 84 Occ=0.000000D+00 E= 2.443216D-01
MO Center= -1.3D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.696848 10 C s 449 6.418328 17 H s
459 -5.720268 18 H s 217 -5.580166 8 C s
161 -4.751205 6 C py 103 -4.417598 4 C py
306 4.191235 11 C py 133 -4.037358 5 C pz
131 -3.783814 5 C px 132 3.789865 5 C py
Vector 85 Occ=0.000000D+00 E= 2.516570D-01
MO Center= -8.0D-01, -7.7D-01, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.005186 6 C pz 160 7.317780 6 C px
130 -6.466773 5 C s 335 -5.478841 12 C py
430 5.143448 16 O s 103 5.006173 4 C py
219 -4.734321 8 C py 131 4.572747 5 C px
217 4.569259 8 C s 218 -4.585616 8 C px
Vector 86 Occ=0.000000D+00 E= 2.525810D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.862250 5 C pz 449 -9.951575 17 H s
459 8.667402 18 H s 43 6.720803 2 N s
161 6.343979 6 C py 131 5.908568 5 C px
104 -5.853224 4 C pz 275 5.553199 10 C s
220 3.152736 8 C pz 336 2.861476 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586404D-01
MO Center= 7.4D-02, -3.9D-01, 8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.708947 6 C pz 131 10.441614 5 C px
220 9.643203 8 C pz 217 8.907367 8 C s
159 6.709546 6 C s 130 -6.647712 5 C s
104 -6.111104 4 C pz 459 -6.055867 18 H s
101 -6.017071 4 C s 103 5.970358 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678107D-01
MO Center= -3.5D-01, 8.4D-02, 5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.057437 5 C px 305 -9.479258 11 C px
102 -7.655289 4 C px 162 7.055994 6 C pz
132 6.031340 5 C py 372 -6.059579 14 N s
217 4.940594 8 C s 334 4.308707 12 C px
101 -4.257444 4 C s 219 -4.158126 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683307D-01
MO Center= -3.9D-01, -8.2D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.440429 14 N s 160 8.163833 6 C px
162 7.599167 6 C pz 130 -6.316229 5 C s
218 -6.009621 8 C px 430 -5.830642 16 O s
489 -5.829463 21 H s 217 5.372627 8 C s
459 5.201336 18 H s 306 -4.734713 11 C py
Vector 90 Occ=0.000000D+00 E= 2.773875D-01
MO Center= -2.1D-01, -4.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.586819 6 C pz 336 -7.805055 12 C pz
131 7.587884 5 C px 217 5.762178 8 C s
307 5.134343 11 C pz 219 -4.457649 8 C py
132 4.388100 5 C py 102 -4.102268 4 C px
352 -3.987411 13 H s 103 3.811884 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828351D-01
MO Center= 2.2D-01, -1.0D+00, -9.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.696820 1 O s 132 6.638070 5 C py
336 -5.723211 12 C pz 45 5.634815 2 N py
334 -5.450457 12 C px 46 -5.256780 2 N pz
104 4.920132 4 C pz 43 -4.504028 2 N s
161 -4.503755 6 C py 218 -4.378390 8 C px
Vector 92 Occ=0.000000D+00 E= 2.857093D-01
MO Center= -2.2D-01, -2.2D-02, 4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.815794 14 N s 220 -10.925567 8 C pz
307 10.034050 11 C pz 132 -6.119037 5 C py
159 -5.637193 6 C s 217 -5.559836 8 C s
131 -5.513464 5 C px 72 5.111797 3 O s
45 -4.918799 2 N py 162 -4.765279 6 C pz
Vector 93 Occ=0.000000D+00 E= 2.867711D-01
MO Center= 2.0D-01, 3.3D-02, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.546557 8 C s 131 21.431073 5 C px
220 20.158148 8 C pz 132 19.054540 5 C py
104 -18.220181 4 C pz 162 18.217923 6 C pz
160 17.713747 6 C px 307 -17.239896 11 C pz
130 -15.991388 5 C s 101 -15.471947 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911962D-01
MO Center= 4.4D-01, 1.8D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.072325 2 N s 102 -8.832509 4 C px
219 8.181328 8 C py 161 -8.124414 6 C py
372 6.767596 14 N s 306 -6.012416 11 C py
103 -5.580861 4 C py 14 -5.436079 1 O s
459 -5.153564 18 H s 104 -5.105119 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.956497D-01
MO Center= -2.2D-01, 5.6D-02, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.236136 11 C pz 103 -10.942940 4 C py
161 -8.636768 6 C py 220 -8.649868 8 C pz
217 -7.965823 8 C s 372 7.956656 14 N s
219 7.823297 8 C py 45 6.770498 2 N py
72 -6.726229 3 O s 104 6.092255 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025789D-01
MO Center= 2.0D-02, -9.0D-02, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.669879 2 N s 220 -10.288320 8 C pz
372 -8.855493 14 N s 219 -8.723011 8 C py
102 -8.643979 4 C px 306 7.712389 11 C py
275 -7.418997 10 C s 14 -6.848227 1 O s
104 -6.770770 4 C pz 307 -6.565345 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069909D-01
MO Center= -2.4D-01, -1.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.032374 5 C px 372 12.941312 14 N s
307 11.319846 11 C pz 162 11.198080 6 C pz
219 -9.154246 8 C py 217 8.344277 8 C s
130 -8.300130 5 C s 336 -8.202616 12 C pz
43 7.216194 2 N s 101 -6.856549 4 C s
Vector 98 Occ=0.000000D+00 E= 3.141073D-01
MO Center= 4.3D-01, -4.7D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.595895 8 C py 307 7.355542 11 C pz
372 7.129092 14 N s 161 -6.003698 6 C py
217 -5.663593 8 C s 306 -5.276939 11 C py
131 -5.228459 5 C px 275 4.951606 10 C s
159 -4.709865 6 C s 103 -4.508778 4 C py
Vector 99 Occ=0.000000D+00 E= 3.246332D-01
MO Center= 3.4D-01, 1.1D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.276908 2 N s 104 -6.213935 4 C pz
220 5.557048 8 C pz 162 5.249671 6 C pz
372 -5.122548 14 N s 102 -4.543148 4 C px
307 -3.975377 11 C pz 130 -3.943379 5 C s
97 -3.839778 4 C s 459 -3.705828 18 H s
Vector 100 Occ=0.000000D+00 E= 3.305312D-01
MO Center= -5.4D-01, -6.1D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.846786 10 C s 219 10.935942 8 C py
162 -7.394044 6 C pz 336 7.214979 12 C pz
307 -7.170259 11 C pz 217 -6.339164 8 C s
43 -6.118311 2 N s 160 -5.895036 6 C px
220 5.858066 8 C pz 130 5.597820 5 C s
Vector 101 Occ=0.000000D+00 E= 3.352867D-01
MO Center= 2.4D-01, -5.1D-01, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.851358 8 C s 219 -17.930524 8 C py
103 14.924709 4 C py 43 -14.121986 2 N s
162 13.403331 6 C pz 131 12.189071 5 C px
160 11.956143 6 C px 130 -10.940182 5 C s
372 10.479373 14 N s 161 10.105958 6 C py
Vector 102 Occ=0.000000D+00 E= 3.403359D-01
MO Center= 4.1D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.332436 8 C s 104 10.177407 4 C pz
131 -9.924395 5 C px 162 -9.033960 6 C pz
219 8.813690 8 C py 372 8.329199 14 N s
220 -7.816391 8 C pz 307 7.307329 11 C pz
132 -7.111582 5 C py 130 7.038669 5 C s
Vector 103 Occ=0.000000D+00 E= 3.454285D-01
MO Center= -5.6D-01, -6.0D-02, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.969199 14 N s 43 6.793607 2 N s
401 -5.736656 15 O s 307 5.538022 11 C pz
304 -3.793548 11 C s 159 -3.611222 6 C s
306 -3.525512 11 C py 374 3.481791 14 N py
213 -3.447080 8 C s 132 -3.296953 5 C py
Vector 104 Occ=0.000000D+00 E= 3.534233D-01
MO Center= -4.1D-01, -3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.006406 10 C s 220 8.301890 8 C pz
307 -7.895637 11 C pz 104 -7.348947 4 C pz
43 6.166359 2 N s 336 5.629739 12 C pz
133 4.287781 5 C pz 306 3.868683 11 C py
271 3.581786 10 C s 305 -3.463878 11 C px
Vector 105 Occ=0.000000D+00 E= 3.623115D-01
MO Center= -1.6D-01, -6.1D-02, -8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.821674 8 C pz 275 13.073801 10 C s
131 10.928755 5 C px 307 -10.762025 11 C pz
132 9.939264 5 C py 101 -9.576845 4 C s
130 -9.034906 5 C s 160 8.838081 6 C px
162 8.828062 6 C pz 217 7.743473 8 C s
Vector 106 Occ=0.000000D+00 E= 3.688135D-01
MO Center= -1.3D-01, -1.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.562031 5 C px 217 9.854331 8 C s
220 7.361763 8 C pz 372 -7.089206 14 N s
132 7.046962 5 C py 162 6.740714 6 C pz
101 -6.590544 4 C s 307 -6.429716 11 C pz
103 6.101675 4 C py 305 -5.968199 11 C px
Vector 107 Occ=0.000000D+00 E= 3.720432D-01
MO Center= -2.2D-01, 1.1D-01, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.062138 14 N s 336 4.156255 12 C pz
14 -4.084050 1 O s 46 4.087581 2 N pz
307 3.913514 11 C pz 45 -3.675137 2 N py
133 3.692898 5 C pz 132 -3.462406 5 C py
104 -3.364057 4 C pz 72 3.253800 3 O s
Vector 108 Occ=0.000000D+00 E= 3.790315D-01
MO Center= 1.9D-01, 6.0D-02, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.961134 12 C pz 131 -6.512038 5 C px
217 -6.299712 8 C s 103 -5.883026 4 C py
334 5.708155 12 C px 374 5.030547 14 N py
219 4.916210 8 C py 101 4.686705 4 C s
307 -4.604321 11 C pz 130 4.173988 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812836D-01
MO Center= 6.0D-01, -2.2D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.305800 5 C px 220 14.006367 8 C pz
217 12.164360 8 C s 162 10.273535 6 C pz
132 9.943799 5 C py 306 -8.809418 11 C py
104 -8.390334 4 C pz 160 8.232524 6 C px
101 -8.052700 4 C s 161 -8.067012 6 C py
Vector 110 Occ=0.000000D+00 E= 3.853514D-01
MO Center= -4.7D-01, -2.5D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.884301 5 C px 220 9.313614 8 C pz
130 -9.108841 5 C s 162 8.729579 6 C pz
217 8.739470 8 C s 336 -8.506497 12 C pz
275 -8.333168 10 C s 160 8.118136 6 C px
218 -7.870237 8 C px 101 -7.378503 4 C s
Vector 111 Occ=0.000000D+00 E= 3.923783D-01
MO Center= 9.2D-03, -3.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.646886 10 C s 217 -7.957089 8 C s
219 7.651487 8 C py 132 -7.161961 5 C py
305 5.427571 11 C px 162 -4.737948 6 C pz
159 -4.564911 6 C s 307 4.467279 11 C pz
131 -4.319626 5 C px 130 4.273675 5 C s
Vector 112 Occ=0.000000D+00 E= 3.943074D-01
MO Center= 2.1D-01, 9.4D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.964721 6 C py 130 8.442186 5 C s
219 8.415364 8 C py 220 -8.113245 8 C pz
104 7.297633 4 C pz 101 6.817693 4 C s
162 -5.551779 6 C pz 43 -5.476373 2 N s
307 5.415632 11 C pz 372 -5.195143 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967865D-01
MO Center= 2.5D-01, 3.8D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.053473 10 C s 220 9.670427 8 C pz
219 8.705091 8 C py 132 5.096123 5 C py
335 5.022741 12 C py 307 -4.967722 11 C pz
306 -4.124045 11 C py 130 -3.965071 5 C s
104 -3.706672 4 C pz 162 3.616402 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.017124D-01
MO Center= -2.3D-01, -1.5D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.375288 10 C s 220 10.494103 8 C pz
218 -9.151580 8 C px 335 -8.894879 12 C py
161 -8.059063 6 C py 130 -7.864274 5 C s
162 7.846099 6 C pz 334 -7.742585 12 C px
305 7.269800 11 C px 352 7.092683 13 H s
Vector 115 Occ=0.000000D+00 E= 4.159909D-01
MO Center= -6.6D-01, -2.4D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.919510 11 C pz 220 15.751635 8 C pz
103 12.474279 4 C py 217 11.893747 8 C s
130 -10.049251 5 C s 372 -9.935740 14 N s
104 -9.864378 4 C pz 162 9.551759 6 C pz
101 -9.105881 4 C s 160 8.626738 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181358D-01
MO Center= 2.2D-01, 4.3D-02, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.000112 10 C s 335 5.251200 12 C py
336 -5.120541 12 C pz 133 -4.766615 5 C pz
104 4.431251 4 C pz 352 -4.168962 13 H s
305 3.975295 11 C px 271 3.609704 10 C s
155 3.413456 6 C s 220 3.287968 8 C pz
Vector 117 Occ=0.000000D+00 E= 4.223552D-01
MO Center= -3.0D-01, -4.7D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.602164 6 C py 307 -7.639116 11 C pz
459 7.676447 18 H s 217 -6.514685 8 C s
305 5.898918 11 C px 14 5.526715 1 O s
45 5.336155 2 N py 306 5.273286 11 C py
46 -4.816962 2 N pz 275 4.726865 10 C s
Vector 118 Occ=0.000000D+00 E= 4.237757D-01
MO Center= -7.8D-01, -6.8D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.223739 6 C py 220 7.607318 8 C pz
103 7.377922 4 C py 307 -6.619300 11 C pz
459 5.645865 18 H s 217 5.568058 8 C s
372 -5.294329 14 N s 131 4.991975 5 C px
335 -4.732216 12 C py 45 -4.607664 2 N py
Vector 119 Occ=0.000000D+00 E= 4.337181D-01
MO Center= -2.4D-01, -2.0D-01, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.722455 14 N py 217 7.295053 8 C s
104 -6.766441 4 C pz 133 6.411258 5 C pz
430 6.335780 16 O s 131 6.288152 5 C px
219 -6.107736 8 C py 306 -6.099798 11 C py
401 -6.108289 15 O s 449 -4.817369 17 H s
Vector 120 Occ=0.000000D+00 E= 4.387240D-01
MO Center= 2.4D-01, -3.2D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.064118 5 C py 220 8.145057 8 C pz
217 6.453319 8 C s 162 6.189719 6 C pz
449 5.963592 17 H s 336 -5.368046 12 C pz
160 5.337083 6 C px 161 -5.087674 6 C py
126 -4.884150 5 C s 102 4.754800 4 C px
Vector 121 Occ=0.000000D+00 E= 4.431361D-01
MO Center= -2.3D-01, 3.8D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -8.744292 12 C py 306 8.299476 11 C py
219 -7.315016 8 C py 46 5.880215 2 N pz
72 4.386129 3 O s 45 -4.245206 2 N py
329 -4.116804 12 C s 275 -3.927439 10 C s
14 -3.789070 1 O s 104 -3.660950 4 C pz
Vector 122 Occ=0.000000D+00 E= 4.449632D-01
MO Center= -1.2D-01, 1.3D-01, -9.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.268339 6 C pz 132 10.077253 5 C py
219 -9.283444 8 C py 131 8.968100 5 C px
217 7.293481 8 C s 220 7.044827 8 C pz
130 -6.178788 5 C s 104 -6.065058 4 C pz
305 -5.904317 11 C px 101 -5.603166 4 C s
Vector 123 Occ=0.000000D+00 E= 4.512679D-01
MO Center= 5.7D-03, -3.4D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.230166 4 C pz 220 -8.321520 8 C pz
133 -7.239363 5 C pz 372 -7.012323 14 N s
219 6.946648 8 C py 374 6.749926 14 N py
336 -6.561440 12 C pz 306 -5.331510 11 C py
335 5.309067 12 C py 430 5.296962 16 O s
Vector 124 Occ=0.000000D+00 E= 4.527658D-01
MO Center= -1.1D+00, -9.5D-02, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.402994 10 C s 218 8.964447 8 C px
220 -7.008412 8 C pz 160 -6.786734 6 C px
375 5.923581 14 N pz 305 -5.123439 11 C px
372 -5.065122 14 N s 130 4.848002 5 C s
307 -4.792070 11 C pz 430 4.687906 16 O s
Vector 125 Occ=0.000000D+00 E= 4.589305D-01
MO Center= -1.6D+00, -7.3D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.998077 8 C pz 307 -9.799910 11 C pz
217 7.302257 8 C s 159 7.053357 6 C s
188 -4.824273 7 O s 131 4.419736 5 C px
213 4.212741 8 C s 248 -4.063585 9 O py
499 -3.982795 22 H s 132 3.949321 5 C py
Vector 126 Occ=0.000000D+00 E= 4.642190D-01
MO Center= -5.9D-01, 3.0D-02, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.017062 8 C pz 43 8.249304 2 N s
307 -7.553029 11 C pz 162 -6.299226 6 C pz
14 -5.866808 1 O s 372 -5.374323 14 N s
102 5.010858 4 C px 104 -4.315214 4 C pz
335 4.037998 12 C py 375 4.053642 14 N pz
Vector 127 Occ=0.000000D+00 E= 4.671659D-01
MO Center= 2.5D-01, -6.9D-02, 6.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.333008 8 C s 103 14.132278 4 C py
219 -12.940826 8 C py 131 12.098873 5 C px
162 10.350922 6 C pz 220 9.579286 8 C pz
130 -9.115046 5 C s 101 -8.132139 4 C s
159 7.992785 6 C s 45 -7.855859 2 N py
Vector 128 Occ=0.000000D+00 E= 4.743252D-01
MO Center= -8.2D-02, -4.0D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.193124 2 N s 131 10.161088 5 C px
162 8.669830 6 C pz 336 -7.118946 12 C pz
217 7.067782 8 C s 72 -5.795865 3 O s
133 5.247744 5 C pz 449 -5.267138 17 H s
219 -5.172386 8 C py 102 -4.795500 4 C px
Vector 129 Occ=0.000000D+00 E= 4.779538D-01
MO Center= -1.9D-01, -2.9D-02, -5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.554220 8 C pz 131 8.936742 5 C px
217 7.328464 8 C s 372 -6.976870 14 N s
43 6.867885 2 N s 101 -6.360148 4 C s
130 -5.588835 5 C s 375 -5.324214 14 N pz
103 5.200742 4 C py 132 4.973585 5 C py
Vector 130 Occ=0.000000D+00 E= 4.811182D-01
MO Center= 1.4D-01, 4.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.052275 8 C pz 104 -11.567226 4 C pz
131 9.911874 5 C px 307 -9.155656 11 C pz
372 9.075628 14 N s 217 8.365906 8 C s
130 -6.983784 5 C s 162 6.873772 6 C pz
132 6.798535 5 C py 101 -6.551938 4 C s
Vector 131 Occ=0.000000D+00 E= 4.863278D-01
MO Center= -5.5D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.524084 14 N s 43 8.041507 2 N s
430 -6.149083 16 O s 161 5.670575 6 C py
220 -5.211304 8 C pz 307 5.155663 11 C pz
219 -4.214122 8 C py 459 4.161026 18 H s
335 4.079343 12 C py 218 -3.867592 8 C px
Vector 132 Occ=0.000000D+00 E= 4.931239D-01
MO Center= 1.0D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 16.055924 6 C px 131 15.055508 5 C px
217 14.062276 8 C s 220 12.661898 8 C pz
132 12.109522 5 C py 101 -10.726729 4 C s
133 10.006795 5 C pz 162 9.951264 6 C pz
130 -9.879013 5 C s 334 -9.624635 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992899D-01
MO Center= -7.2D-01, -2.2D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.962738 14 N s 162 -8.504709 6 C pz
220 -8.387494 8 C pz 218 7.936144 8 C px
217 -7.780338 8 C s 188 7.403098 7 O s
307 6.826570 11 C pz 401 -6.579145 15 O s
132 -6.321074 5 C py 160 -6.320470 6 C px
Vector 134 Occ=0.000000D+00 E= 5.044073D-01
MO Center= -4.7D-03, 1.5D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.037801 14 N s 43 12.800554 2 N s
217 -9.599447 8 C s 103 -9.008963 4 C py
131 -8.751494 5 C px 160 -8.538690 6 C px
72 -8.008081 3 O s 430 -7.009403 16 O s
130 6.584471 5 C s 162 -6.499476 6 C pz
center of mass
--------------
x = -0.11218306 y = -0.07944798 z = 0.03678091
moments of inertia (a.u.)
------------------
4223.113203415800 -837.714082743035 -1136.541071769754
-837.714082743035 4203.268292418413 -244.402953547808
-1136.541071769754 -244.402953547808 2945.179837591005
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.091391 7.788069 7.788069 -15.484747
1 0 1 0 -0.965540 8.904256 8.904256 -18.774051
1 0 0 1 -0.616627 -1.650089 -1.650089 2.683551
2 2 0 0 -83.642258 -416.479383 -416.479383 749.316509
2 1 1 0 -8.202922 -222.747152 -222.747152 437.291382
2 1 0 1 -9.463569 -290.206269 -290.206269 570.948970
2 0 2 0 -73.983250 -443.386218 -443.386218 812.789186
2 0 1 1 3.336196 -70.382299 -70.382299 144.100794
2 0 0 2 -90.504248 -753.576718 -753.576718 1416.649189
Line search:
step= 1.00 grad=-2.7D-06 hess= 1.4D-06 energy= -831.899554 mode=accept
new step= 1.00 predicted energy= -831.899554
--------
Step 25
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30082075 0.37844952 3.03837085
2 N 7.0000 1.88095971 0.98253370 2.04830538
3 O 8.0000 2.31546336 2.08573497 1.70941762
4 C 6.0000 0.82379764 0.36127882 1.24388060
5 C 6.0000 0.31131004 -0.85877438 1.64767454
6 C 6.0000 -0.90711288 -1.37814587 0.99688282
7 O 8.0000 -2.17242340 -0.97614027 1.70769513
8 C 6.0000 -0.91676103 -0.97610483 -0.43188661
9 O 8.0000 -1.63838398 -1.77290593 -1.29689206
10 C 6.0000 -0.87126286 -2.75529873 -1.98873811
11 C 6.0000 -0.37292049 0.25081636 -0.79205676
12 C 6.0000 0.43936525 1.00741961 0.06791900
13 H 1.0000 0.79619359 1.98155011 -0.20467272
14 N 7.0000 -0.60106836 0.81467728 -2.12116502
15 O 8.0000 -0.73164956 2.03662421 -2.21287188
16 O 8.0000 -0.64221193 0.06023749 -3.09281477
17 H 1.0000 0.74311702 -1.37804834 2.48701248
18 H 1.0000 -0.97933856 -2.46272381 1.07638477
19 H 1.0000 -2.12646045 -0.01877404 1.79946670
20 H 1.0000 -1.57382134 -3.32557019 -2.59565353
21 H 1.0000 -0.37538848 -3.42970564 -1.28366804
22 H 1.0000 -0.12913286 -2.28515138 -2.63406985
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.0870982785
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.4847468976 -18.7740510657 2.6835513431
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.72469E-07
Largest S eigenvalue : 6.11803E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.72D-07 1.53D-06 2.21D-06 5.57D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3428.1
Time prior to 1st pass: 3428.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995541678 -1.86D+03 1.18D-06 7.02D-08 3437.9
d= 0,ls=0.0,diis 2 -831.8995541348 3.29D-08 2.95D-06 3.44D-07 3447.6
Total DFT energy = -831.899554134845
One electron energy = -3196.836167927338
Coulomb energy = 1441.958941303494
Exchange-Corr. energy = -106.109425789506
Nuclear repulsion energy = 1029.087098278505
Numeric. integr. density = 112.000037733568
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004217D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565187 5 C s 118 0.452640 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108105D+00
MO Center= -6.4D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389611 14 N s 422 0.269290 16 O s
393 0.266039 15 O s 368 0.164221 14 N s
426 0.158319 16 O s 397 0.152453 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101966D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390596 2 N s 6 0.267427 1 O s
64 0.267679 3 O s 10 0.156999 1 O s
68 0.156473 3 O s 39 0.150529 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396135D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.434368 9 O s 242 0.273946 9 O s
393 -0.187127 15 O s 422 0.164631 16 O s
Vector 19 Occ=2.000000D+00 E=-9.306232D-01
MO Center= -8.3D-01, 2.9D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.319764 16 O s 393 0.307365 15 O s
238 0.247682 9 O s 426 -0.229634 16 O s
397 0.216470 15 O s 242 0.164008 9 O s
366 0.163375 14 N py
Vector 20 Occ=2.000000D+00 E=-9.265951D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357595 1 O s 64 -0.357392 3 O s
10 0.264569 1 O s 68 -0.264613 3 O s
37 -0.164082 2 N py
Vector 21 Occ=2.000000D+00 E=-8.709201D-01
MO Center= -1.9D+00, -8.9D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503114 7 O s 184 0.347997 7 O s
176 -0.170757 7 O s 151 0.168145 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489897D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251229 11 C s 93 0.241566 4 C s
325 0.212500 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938838D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248543 4 C s 296 -0.242614 11 C s
372 0.157746 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438029D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267451 6 C s 209 0.203711 8 C s
122 0.161743 5 C s
Vector 25 Occ=2.000000D+00 E=-5.999936D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351760 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759032D-01
MO Center= 8.6D-02, 3.5D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286709 12 C s 364 -0.221097 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362087D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211523 5 C s 209 0.206653 8 C s
267 0.199094 10 C s 35 0.194663 2 N s
238 -0.163769 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008614D-01
MO Center= -4.7D-01, -4.1D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249455 6 C s 325 0.171847 12 C s
Vector 29 Occ=2.000000D+00 E=-4.588223D-01
MO Center= 4.9D-02, 4.4D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217607 16 O s 422 0.200546 16 O s
364 -0.195492 14 N s 397 0.168836 15 O s
393 0.159402 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449963D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191051 1 O s 68 0.182211 3 O s
6 0.174520 1 O s 64 0.165790 3 O s
35 -0.162012 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171489D-01
MO Center= -5.6D-01, 3.2D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272965 14 N px 361 0.179667 14 N px
220 0.174211 8 C pz 369 0.172592 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088724D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229292 2 N px 38 -0.193008 2 N pz
32 0.150497 2 N px
Vector 33 Occ=2.000000D+00 E=-4.040867D-01
MO Center= -4.5D-01, -6.3D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142908 9 O pz 240 0.138062 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016376D-01
MO Center= 1.1D-02, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.213822 15 O s 366 0.196125 14 N py
395 -0.183586 15 O py 426 0.180570 16 O s
393 -0.177796 15 O s 425 -0.155868 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930376D-01
MO Center= 1.4D+00, 9.4D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.225402 1 O s 68 -0.195835 3 O s
6 0.180521 1 O s 9 0.162262 1 O pz
37 0.157692 2 N py 64 -0.155744 3 O s
38 -0.154254 2 N pz 66 -0.153165 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815315D-01
MO Center= 3.4D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188792 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679513D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212183 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552203D-01
MO Center= -5.2D-01, -1.1D+00, -3.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159811 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493270D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191166 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.187957D-01
MO Center= -3.7D-01, -1.1D+00, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.148996 10 C py 497 0.134359 22 H s
Vector 41 Occ=2.000000D+00 E=-3.075373D-01
MO Center= -8.6D-01, -1.3D+00, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183241 6 C py 181 0.160415 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016925D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147044 12 C py 209 0.133744 8 C s
123 0.132656 5 C px
Vector 43 Occ=2.000000D+00 E=-2.628731D-01
MO Center= -7.4D-02, -6.2D-01, 8.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167105 17 H s 125 0.155865 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441738D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243622 9 O px 243 0.213662 9 O px
235 0.168091 9 O px 268 -0.159959 10 C px
477 0.158061 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353464D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178792 7 O py 184 -0.175327 7 O s
457 0.154290 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172992D-01
MO Center= -3.5D-01, 6.8D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144451 12 C px
Vector 47 Occ=2.000000D+00 E=-2.021129D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.225012 15 O px 398 0.203096 15 O px
425 0.176268 16 O pz 423 -0.166338 16 O px
396 0.159421 15 O pz 390 0.155246 15 O px
429 0.155404 16 O pz 427 -0.152010 16 O px
Vector 48 Occ=2.000000D+00 E=-1.976002D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244457 16 O px 372 0.236547 14 N s
427 -0.223357 16 O px 394 0.207640 15 O px
398 0.190585 15 O px 307 0.184424 11 C pz
419 -0.168364 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948848D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236715 3 O px 69 0.216396 3 O px
7 -0.202629 1 O px 11 -0.185088 1 O px
9 0.183210 1 O pz 13 0.165251 1 O pz
67 -0.164628 3 O pz 61 0.162854 3 O px
Vector 50 Occ=2.000000D+00 E=-1.923926D-01
MO Center= 1.4D+00, 1.2D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188790 3 O pz 7 0.181141 1 O px
71 0.180889 3 O pz 43 0.164246 2 N s
11 0.163361 1 O px 65 0.161968 3 O px
396 0.155015 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795924D-01
MO Center= -6.7D-01, 3.2D-01, -1.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.241107 16 O py 396 0.234395 15 O pz
400 0.221346 15 O pz 428 0.216926 16 O py
420 0.168917 16 O py 392 0.162004 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751249D-01
MO Center= -1.2D+00, -6.6D-01, -5.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.184180 8 C py 162 0.178899 6 C pz
183 0.178682 7 O pz 187 0.167855 7 O pz
396 0.159002 15 O pz 241 0.153213 9 O pz
Vector 53 Occ=2.000000D+00 E=-1.716707D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.262058 1 O py 67 -0.255080 3 O pz
12 0.237864 1 O py 71 -0.233973 3 O pz
4 0.183208 1 O py 131 -0.183414 5 C px
7 0.178672 1 O px 63 -0.177467 3 O pz
11 0.172634 1 O px 65 -0.161241 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441331D-01
MO Center= -1.4D+00, -1.2D+00, 3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.251246 7 O pz 187 0.246174 7 O pz
241 -0.200016 9 O pz 245 -0.199304 9 O pz
179 0.175046 7 O pz 244 0.150032 9 O py
Vector 55 Occ=2.000000D+00 E=-1.310355D-01
MO Center= -1.2D-01, -5.0D-02, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180715 11 C px
Vector 56 Occ=2.000000D+00 E=-4.952619D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182246 8 C px 214 0.181391 8 C px
330 -0.182234 12 C px 326 -0.176148 12 C px
219 -0.153341 8 C py
Vector 57 Occ=0.000000D+00 E= 3.318817D-02
MO Center= 1.5D+00, 9.1D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.278725 8 C pz 40 -0.249674 2 N px
161 0.232739 6 C py 36 -0.214680 2 N px
42 0.204533 2 N pz 38 0.174516 2 N pz
162 0.167881 6 C pz 69 0.166931 3 O px
11 0.162715 1 O px 41 0.159226 2 N py
Vector 58 Occ=0.000000D+00 E= 3.636329D-02
MO Center= -4.5D-01, 5.3D-01, -1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.363315 14 N px 365 0.310486 14 N px
275 0.306727 10 C s 372 -0.247317 14 N s
427 -0.242742 16 O px 398 -0.239927 15 O px
271 0.228820 10 C s 423 -0.213552 16 O px
499 -0.214198 22 H s 394 -0.211482 15 O px
Vector 59 Occ=0.000000D+00 E= 8.282789D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.300935 10 C s 479 -2.063394 20 H s
220 1.758249 8 C pz 489 -1.675703 21 H s
219 1.300095 8 C py 499 -1.282672 22 H s
161 -1.142079 6 C py 459 -1.121617 18 H s
271 0.909363 10 C s 246 -0.842237 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034633D-01
MO Center= -3.2D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.816547 17 H s 133 -2.765961 5 C pz
479 -2.389840 20 H s 459 2.256388 18 H s
131 -2.164320 5 C px 275 2.002566 10 C s
102 1.793812 4 C px 161 1.773363 6 C py
217 -1.511458 8 C s 43 -1.408740 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103689D-01
MO Center= -1.3D+00, -3.5D-01, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.986415 13 H s 161 2.846708 6 C py
459 2.420607 18 H s 335 2.320015 12 C py
479 -2.220978 20 H s 489 2.108417 21 H s
469 -1.830545 19 H s 133 -1.289388 5 C pz
449 1.210357 17 H s 131 -1.072348 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165931D-01
MO Center= -3.7D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.397038 10 C s 459 3.733163 18 H s
479 3.447888 20 H s 499 -3.417640 22 H s
219 3.035936 8 C py 352 -3.027261 13 H s
335 3.003233 12 C py 217 -2.564095 8 C s
489 -2.465152 21 H s 103 -2.030651 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280817D-01
MO Center= -4.4D-01, 2.2D-01, 2.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.407232 13 H s 335 -3.327590 12 C py
275 2.990087 10 C s 220 2.933449 8 C pz
479 2.561938 20 H s 307 -2.422876 11 C pz
489 -2.266161 21 H s 449 2.239361 17 H s
469 -2.009355 19 H s 333 -1.898058 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300311D-01
MO Center= 5.9D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.576629 17 H s 133 -5.349693 5 C pz
459 -4.749771 18 H s 131 -4.460519 5 C px
352 -4.302570 13 H s 161 -4.159079 6 C py
335 3.664708 12 C py 219 2.777799 8 C py
132 2.098806 5 C py 104 2.014426 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.378996D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.616141 18 H s 499 3.274280 22 H s
489 -2.738953 21 H s 352 -2.333710 13 H s
161 2.314140 6 C py 335 1.648436 12 C py
278 1.169853 10 C pz 449 -1.118196 17 H s
131 0.953905 5 C px 334 0.877434 12 C px
Vector 66 Occ=0.000000D+00 E= 1.414859D-01
MO Center= -2.8D-01, -8.3D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.785180 18 H s 161 3.003175 6 C py
499 2.313929 22 H s 104 -2.248810 4 C pz
307 -1.883290 11 C pz 489 -1.695942 21 H s
479 -1.540942 20 H s 372 -1.454221 14 N s
219 -1.423278 8 C py 305 -1.363042 11 C px
Vector 67 Occ=0.000000D+00 E= 1.474545D-01
MO Center= -8.6D-02, -1.9D+00, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.967767 18 H s 219 4.805746 8 C py
43 -3.929114 2 N s 275 3.747112 10 C s
217 -3.128117 8 C s 104 3.063344 4 C pz
130 3.059503 5 C s 131 -3.017608 5 C px
277 2.973596 10 C py 489 2.907922 21 H s
Vector 68 Occ=0.000000D+00 E= 1.630896D-01
MO Center= 3.4D-01, 1.0D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.680381 2 N s 459 -4.733042 18 H s
102 -4.467347 4 C px 104 -4.232621 4 C pz
161 -3.851600 6 C py 307 -3.523945 11 C pz
449 3.526773 17 H s 489 2.937787 21 H s
372 -2.205302 14 N s 499 -2.213489 22 H s
Vector 69 Occ=0.000000D+00 E= 1.801531D-01
MO Center= -2.5D-01, -1.8D+00, 7.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.804369 18 H s 449 -3.457441 17 H s
160 3.410789 6 C px 131 3.143941 5 C px
133 2.340567 5 C pz 372 2.211050 14 N s
307 2.166603 11 C pz 103 1.986420 4 C py
499 -1.906718 22 H s 335 -1.852081 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811013D-01
MO Center= 5.0D-02, -8.2D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.340185 6 C py 372 -3.898023 14 N s
307 -3.532684 11 C pz 479 3.506413 20 H s
489 -3.139401 21 H s 459 2.824985 18 H s
276 2.641956 10 C px 306 2.071232 11 C py
430 2.049577 16 O s 275 1.965906 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870623D-01
MO Center= -9.3D-02, 9.8D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.045984 11 C pz 372 5.830591 14 N s
217 -4.408063 8 C s 459 -4.326545 18 H s
161 -4.161643 6 C py 103 -3.757028 4 C py
352 3.623785 13 H s 304 -3.268878 11 C s
159 -2.911487 6 C s 219 2.682712 8 C py
Vector 72 Occ=0.000000D+00 E= 1.902204D-01
MO Center= -3.2D-01, -1.2D+00, 6.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.691867 10 C s 161 -5.662862 6 C py
459 -5.037670 18 H s 220 4.989732 8 C pz
219 3.937395 8 C py 278 2.700086 10 C pz
132 2.478500 5 C py 130 -2.396531 5 C s
306 -2.341132 11 C py 102 -2.201691 4 C px
Vector 73 Occ=0.000000D+00 E= 1.978967D-01
MO Center= -7.8D-01, 5.6D-01, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.875651 2 N s 220 -4.877556 8 C pz
275 -4.586682 10 C s 307 4.152248 11 C pz
372 4.045274 14 N s 103 -2.793999 4 C py
217 -2.802039 8 C s 102 -2.734779 4 C px
72 -2.628004 3 O s 160 -2.474043 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006685D-01
MO Center= -1.1D+00, -4.8D-01, -9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.535855 8 C pz 275 4.025718 10 C s
131 3.901215 5 C px 162 3.551775 6 C pz
489 3.458503 21 H s 277 3.376626 10 C py
101 -2.933150 4 C s 130 -2.880750 5 C s
372 2.890524 14 N s 430 -2.631725 16 O s
Vector 75 Occ=0.000000D+00 E= 2.009589D-01
MO Center= -8.6D-02, -2.7D+00, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.673959 10 C s 161 -7.135155 6 C py
459 -6.085351 18 H s 219 5.728564 8 C py
43 5.334948 2 N s 102 -3.792798 4 C px
103 -3.566233 4 C py 217 -3.069320 8 C s
499 -3.080491 22 H s 489 -2.913392 21 H s
Vector 76 Occ=0.000000D+00 E= 2.099878D-01
MO Center= -5.1D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.887900 6 C pz 217 6.694405 8 C s
131 4.499188 5 C px 459 -4.451920 18 H s
275 -4.107903 10 C s 306 -3.707525 11 C py
159 3.605058 6 C s 336 -2.870440 12 C pz
489 2.793090 21 H s 102 -2.718243 4 C px
Vector 77 Occ=0.000000D+00 E= 2.149385D-01
MO Center= -5.0D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.248115 10 C s 372 -6.689083 14 N s
307 -6.343692 11 C pz 479 -4.777939 20 H s
161 4.741632 6 C py 220 4.621174 8 C pz
132 4.109486 5 C py 401 4.075431 15 O s
217 3.748351 8 C s 101 -3.692706 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196703D-01
MO Center= -2.9D-02, -2.1D-02, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.352217 10 C s 401 -4.618072 15 O s
132 3.477633 5 C py 499 -3.402025 22 H s
334 -3.334332 12 C px 372 3.082013 14 N s
102 2.989090 4 C px 305 2.920893 11 C px
374 2.765720 14 N py 489 -2.629045 21 H s
Vector 79 Occ=0.000000D+00 E= 2.212338D-01
MO Center= -5.6D-01, -5.0D-01, 4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.407995 14 N s 43 6.988306 2 N s
307 -6.748723 11 C pz 104 -6.608245 4 C pz
219 5.514987 8 C py 160 5.429398 6 C px
220 4.790405 8 C pz 336 3.370266 12 C pz
133 3.353108 5 C pz 479 3.331474 20 H s
Vector 80 Occ=0.000000D+00 E= 2.287244D-01
MO Center= 3.2D-01, -7.6D-01, 2.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.836193 8 C py 275 10.534924 10 C s
217 -9.823215 8 C s 131 -7.785007 5 C px
335 7.605150 12 C py 103 -6.624761 4 C py
162 -6.603841 6 C pz 305 6.340463 11 C px
133 -5.473438 5 C pz 352 -5.479242 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336661D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.125814 10 C s 217 -8.013979 8 C s
132 -7.372781 5 C py 220 -6.723324 8 C pz
131 -6.115643 5 C px 104 6.039275 4 C pz
219 5.773490 8 C py 130 5.393289 5 C s
159 -5.150157 6 C s 305 5.015151 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395978D-01
MO Center= 2.3D-01, 2.8D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.589859 2 N s 220 6.065797 8 C pz
102 -5.910105 4 C px 131 5.768276 5 C px
161 4.225304 6 C py 101 -3.884408 4 C s
72 -3.836212 3 O s 104 -3.715511 4 C pz
14 -3.687622 1 O s 218 3.465533 8 C px
Vector 83 Occ=0.000000D+00 E= 2.411971D-01
MO Center= 5.9D-02, 5.7D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.402743 12 C py 352 -8.257773 13 H s
43 6.161558 2 N s 218 5.565334 8 C px
275 -3.603999 10 C s 499 3.560009 22 H s
161 3.428623 6 C py 334 3.325711 12 C px
305 -3.266675 11 C px 306 -3.227504 11 C py
Vector 84 Occ=0.000000D+00 E= 2.443240D-01
MO Center= -1.3D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.702712 10 C s 449 6.423420 17 H s
459 -5.724515 18 H s 217 -5.590142 8 C s
161 -4.759207 6 C py 103 -4.420913 4 C py
306 4.194581 11 C py 133 -4.043521 5 C pz
131 -3.794994 5 C px 132 3.787410 5 C py
Vector 85 Occ=0.000000D+00 E= 2.516614D-01
MO Center= -8.0D-01, -7.7D-01, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.994807 6 C pz 160 7.319124 6 C px
130 -6.460093 5 C s 335 -5.475297 12 C py
430 5.144195 16 O s 103 4.998260 4 C py
219 -4.731581 8 C py 131 4.573154 5 C px
218 -4.586206 8 C px 217 4.560694 8 C s
Vector 86 Occ=0.000000D+00 E= 2.525831D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.858670 5 C pz 449 -9.944931 17 H s
459 8.665764 18 H s 43 6.719457 2 N s
161 6.338629 6 C py 131 5.895142 5 C px
104 -5.848734 4 C pz 275 5.556596 10 C s
220 3.149770 8 C pz 336 2.867796 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586393D-01
MO Center= 7.5D-02, -3.9D-01, 8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.711702 6 C pz 131 10.443807 5 C px
220 9.646372 8 C pz 217 8.908346 8 C s
159 6.709020 6 C s 130 -6.650667 5 C s
104 -6.114386 4 C pz 459 -6.051573 18 H s
101 -6.019572 4 C s 103 5.972146 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678111D-01
MO Center= -3.5D-01, 8.4D-02, 5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.070708 5 C px 305 -9.478407 11 C px
102 -7.651401 4 C px 162 7.079620 6 C pz
132 6.043191 5 C py 372 -6.040057 14 N s
217 4.957600 8 C s 334 4.301132 12 C px
101 -4.270961 4 C s 219 -4.170364 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683347D-01
MO Center= -3.9D-01, -8.2D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.456553 14 N s 160 8.156368 6 C px
162 7.575596 6 C pz 130 -6.301821 5 C s
218 -6.018079 8 C px 430 -5.831549 16 O s
489 -5.825594 21 H s 217 5.355437 8 C s
459 5.199435 18 H s 306 -4.732941 11 C py
Vector 90 Occ=0.000000D+00 E= 2.773980D-01
MO Center= -2.1D-01, -4.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.590031 6 C pz 336 -7.808399 12 C pz
131 7.593202 5 C px 217 5.765078 8 C s
307 5.133100 11 C pz 219 -4.460528 8 C py
132 4.391828 5 C py 102 -4.103243 4 C px
352 -3.985627 13 H s 103 3.811226 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828435D-01
MO Center= 2.2D-01, -1.0D+00, -9.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.702915 1 O s 132 6.656391 5 C py
336 -5.727043 12 C pz 45 5.640667 2 N py
334 -5.461914 12 C px 46 -5.260868 2 N pz
104 4.909182 4 C pz 43 -4.505905 2 N s
161 -4.496970 6 C py 218 -4.388115 8 C px
Vector 92 Occ=0.000000D+00 E= 2.857105D-01
MO Center= -2.3D-01, -2.0D-02, 5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.791130 14 N s 220 -10.879172 8 C pz
307 9.995576 11 C pz 132 -6.074983 5 C py
159 -5.609856 6 C s 217 -5.504000 8 C s
131 -5.460021 5 C px 72 5.103057 3 O s
45 -4.912290 2 N py 162 -4.715474 6 C pz
Vector 93 Occ=0.000000D+00 E= 2.867708D-01
MO Center= 2.0D-01, 3.2D-02, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.557645 8 C s 131 21.442083 5 C px
220 20.182984 8 C pz 132 19.062076 5 C py
104 -18.228191 4 C pz 162 18.225920 6 C pz
160 17.720386 6 C px 307 -17.264289 11 C pz
130 -15.993797 5 C s 101 -15.479966 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911884D-01
MO Center= 4.4D-01, 1.8D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.070803 2 N s 102 -8.832225 4 C px
219 8.184716 8 C py 161 -8.136360 6 C py
372 6.787443 14 N s 306 -6.014134 11 C py
103 -5.588568 4 C py 14 -5.430341 1 O s
459 -5.159493 18 H s 104 -5.095491 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.956548D-01
MO Center= -2.2D-01, 5.6D-02, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.234057 11 C pz 103 -10.935914 4 C py
161 -8.630533 6 C py 220 -8.649418 8 C pz
217 -7.960765 8 C s 372 7.952643 14 N s
219 7.813863 8 C py 45 6.769565 2 N py
72 -6.723723 3 O s 104 6.090133 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025814D-01
MO Center= 2.0D-02, -9.0D-02, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.669115 2 N s 220 -10.286148 8 C pz
372 -8.857660 14 N s 219 -8.720817 8 C py
102 -8.643897 4 C px 306 7.712922 11 C py
275 -7.416661 10 C s 14 -6.848057 1 O s
104 -6.771776 4 C pz 307 -6.569085 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.069961D-01
MO Center= -2.4D-01, -1.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 14.032804 5 C px 372 12.941023 14 N s
307 11.317501 11 C pz 162 11.200660 6 C pz
219 -9.161773 8 C py 217 8.348113 8 C s
130 -8.302716 5 C s 336 -8.201893 12 C pz
43 7.212630 2 N s 101 -6.858542 4 C s
Vector 98 Occ=0.000000D+00 E= 3.141103D-01
MO Center= 4.3D-01, -4.6D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.594578 8 C py 307 7.357339 11 C pz
372 7.129203 14 N s 161 -6.005022 6 C py
217 -5.663054 8 C s 306 -5.276857 11 C py
131 -5.227587 5 C px 275 4.950671 10 C s
159 -4.709618 6 C s 103 -4.510681 4 C py
Vector 99 Occ=0.000000D+00 E= 3.246290D-01
MO Center= 3.4D-01, 1.1D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.284158 2 N s 104 -6.210793 4 C pz
220 5.548526 8 C pz 162 5.247130 6 C pz
372 -5.119506 14 N s 102 -4.545098 4 C px
307 -3.969346 11 C pz 130 -3.940641 5 C s
97 -3.841382 4 C s 459 -3.704798 18 H s
Vector 100 Occ=0.000000D+00 E= 3.305372D-01
MO Center= -5.4D-01, -6.1D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.842501 10 C s 219 10.919785 8 C py
162 -7.378698 6 C pz 336 7.206160 12 C pz
307 -7.162302 11 C pz 217 -6.321597 8 C s
43 -6.124235 2 N s 160 -5.883720 6 C px
220 5.865735 8 C pz 130 5.585842 5 C s
Vector 101 Occ=0.000000D+00 E= 3.352873D-01
MO Center= 2.4D-01, -5.1D-01, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.856315 8 C s 219 -17.938665 8 C py
103 14.924344 4 C py 43 -14.117531 2 N s
162 13.409696 6 C pz 131 12.191497 5 C px
160 11.962584 6 C px 130 -10.942324 5 C s
372 10.473385 14 N s 161 10.107090 6 C py
Vector 102 Occ=0.000000D+00 E= 3.403368D-01
MO Center= 4.1D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.335045 8 C s 104 10.185143 4 C pz
131 -9.928542 5 C px 162 -9.036397 6 C pz
219 8.816863 8 C py 372 8.331812 14 N s
220 -7.824130 8 C pz 307 7.314209 11 C pz
132 -7.116133 5 C py 130 7.042164 5 C s
Vector 103 Occ=0.000000D+00 E= 3.454378D-01
MO Center= -5.6D-01, -6.0D-02, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.971756 14 N s 43 6.790515 2 N s
401 -5.734789 15 O s 307 5.532300 11 C pz
304 -3.792104 11 C s 159 -3.605691 6 C s
306 -3.524400 11 C py 374 3.478373 14 N py
213 -3.446121 8 C s 132 -3.289011 5 C py
Vector 104 Occ=0.000000D+00 E= 3.534317D-01
MO Center= -4.1D-01, -3.3D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.002332 10 C s 220 8.289440 8 C pz
307 -7.891667 11 C pz 104 -7.340047 4 C pz
43 6.155224 2 N s 336 5.629530 12 C pz
133 4.286516 5 C pz 306 3.872729 11 C py
271 3.583143 10 C s 305 -3.464740 11 C px
Vector 105 Occ=0.000000D+00 E= 3.623192D-01
MO Center= -1.6D-01, -6.2D-02, -8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.823264 8 C pz 275 13.078991 10 C s
131 10.927424 5 C px 307 -10.761449 11 C pz
132 9.937743 5 C py 101 -9.576469 4 C s
130 -9.033617 5 C s 160 8.836551 6 C px
162 8.824656 6 C pz 217 7.741213 8 C s
Vector 106 Occ=0.000000D+00 E= 3.688198D-01
MO Center= -1.3D-01, -1.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.561260 5 C px 217 9.853795 8 C s
220 7.362002 8 C pz 372 -7.093529 14 N s
132 7.048737 5 C py 162 6.739560 6 C pz
101 -6.589050 4 C s 307 -6.430538 11 C pz
103 6.099264 4 C py 305 -5.967635 11 C px
Vector 107 Occ=0.000000D+00 E= 3.720468D-01
MO Center= -2.2D-01, 1.1D-01, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.063180 14 N s 336 4.151603 12 C pz
14 -4.083974 1 O s 46 4.086929 2 N pz
307 3.920414 11 C pz 45 -3.675841 2 N py
133 3.689404 5 C pz 132 -3.468292 5 C py
104 -3.357479 4 C pz 72 3.254452 3 O s
Vector 108 Occ=0.000000D+00 E= 3.790347D-01
MO Center= 1.9D-01, 6.0D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.962413 12 C pz 131 -6.532697 5 C px
217 -6.315547 8 C s 103 -5.887367 4 C py
334 5.709289 12 C px 374 5.023234 14 N py
219 4.911168 8 C py 101 4.694441 4 C s
307 -4.601036 11 C pz 130 4.180510 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812840D-01
MO Center= 5.9D-01, -2.2D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.287080 5 C px 220 13.991651 8 C pz
217 12.144650 8 C s 162 10.258827 6 C pz
132 9.934711 5 C py 306 -8.805794 11 C py
104 -8.392394 4 C pz 160 8.222993 6 C px
101 -8.039548 4 C s 161 -8.067056 6 C py
Vector 110 Occ=0.000000D+00 E= 3.853576D-01
MO Center= -4.7D-01, -2.5D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.897987 5 C px 220 9.329835 8 C pz
130 -9.116631 5 C s 162 8.738920 6 C pz
217 8.749381 8 C s 336 -8.508557 12 C pz
275 -8.323769 10 C s 160 8.126907 6 C px
218 -7.876138 8 C px 101 -7.385848 4 C s
Vector 111 Occ=0.000000D+00 E= 3.923810D-01
MO Center= 1.0D-02, -3.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.630001 10 C s 217 -7.957925 8 C s
219 7.639117 8 C py 132 -7.170258 5 C py
305 5.416512 11 C px 162 -4.744391 6 C pz
159 -4.566449 6 C s 307 4.463397 11 C pz
131 -4.326205 5 C px 130 4.275245 5 C s
Vector 112 Occ=0.000000D+00 E= 3.943097D-01
MO Center= 2.1D-01, 9.4D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.957642 6 C py 130 8.458031 5 C s
219 8.430548 8 C py 220 -8.130894 8 C pz
104 7.303063 4 C pz 101 6.830414 4 C s
162 -5.567612 6 C pz 43 -5.482225 2 N s
307 5.421860 11 C pz 372 -5.191324 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967878D-01
MO Center= 2.5D-01, 3.8D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.054190 10 C s 220 9.673273 8 C pz
219 8.702991 8 C py 132 5.098002 5 C py
335 5.026033 12 C py 307 -4.972326 11 C pz
306 -4.123817 11 C py 130 -3.966683 5 C s
104 -3.711885 4 C pz 162 3.616809 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.017250D-01
MO Center= -2.3D-01, -1.5D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.385923 10 C s 220 10.482951 8 C pz
218 -9.151542 8 C px 335 -8.893822 12 C py
161 -8.059507 6 C py 130 -7.853687 5 C s
162 7.837125 6 C pz 334 -7.739547 12 C px
305 7.275577 11 C px 352 7.091166 13 H s
Vector 115 Occ=0.000000D+00 E= 4.159939D-01
MO Center= -6.6D-01, -2.4D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.923736 11 C pz 220 15.752740 8 C pz
103 12.477139 4 C py 217 11.896577 8 C s
130 -10.049591 5 C s 372 -9.935457 14 N s
104 -9.873055 4 C pz 162 9.551773 6 C pz
101 -9.107614 4 C s 160 8.625282 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181361D-01
MO Center= 2.2D-01, 4.3D-02, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.005113 10 C s 335 5.238500 12 C py
336 -5.118421 12 C pz 133 -4.761904 5 C pz
104 4.421649 4 C pz 352 -4.162352 13 H s
305 3.973868 11 C px 271 3.611026 10 C s
155 3.413751 6 C s 220 3.310679 8 C pz
Vector 117 Occ=0.000000D+00 E= 4.223583D-01
MO Center= -2.9D-01, -4.7D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.572385 6 C py 459 7.657102 18 H s
307 -7.613793 11 C pz 217 -6.536395 8 C s
305 5.903147 11 C px 14 5.537367 1 O s
45 5.352496 2 N py 306 5.272981 11 C py
46 -4.819443 2 N pz 275 4.742279 10 C s
Vector 118 Occ=0.000000D+00 E= 4.237836D-01
MO Center= -7.8D-01, -6.9D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.261873 6 C py 220 7.611529 8 C pz
103 7.360293 4 C py 307 -6.643522 11 C pz
459 5.674104 18 H s 217 5.539344 8 C s
372 -5.300176 14 N s 131 4.979598 5 C px
335 -4.732305 12 C py 45 -4.587002 2 N py
Vector 119 Occ=0.000000D+00 E= 4.337199D-01
MO Center= -2.4D-01, -2.0D-01, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.723879 14 N py 217 7.287807 8 C s
104 -6.764553 4 C pz 133 6.414135 5 C pz
430 6.337414 16 O s 131 6.283967 5 C px
219 -6.103327 8 C py 306 -6.097518 11 C py
401 -6.108131 15 O s 449 -4.820897 17 H s
Vector 120 Occ=0.000000D+00 E= 4.387238D-01
MO Center= 2.4D-01, -3.2D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.062309 5 C py 220 8.144758 8 C pz
217 6.457352 8 C s 162 6.190991 6 C pz
449 5.960145 17 H s 336 -5.366446 12 C pz
160 5.336926 6 C px 161 -5.085224 6 C py
126 -4.882639 5 C s 102 4.753628 4 C px
Vector 121 Occ=0.000000D+00 E= 4.431361D-01
MO Center= -2.3D-01, 3.8D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -8.745208 12 C py 306 8.297207 11 C py
219 -7.321439 8 C py 46 5.878286 2 N pz
72 4.382200 3 O s 45 -4.241628 2 N py
329 -4.115864 12 C s 275 -3.929479 10 C s
14 -3.788471 1 O s 104 -3.667892 4 C pz
Vector 122 Occ=0.000000D+00 E= 4.449674D-01
MO Center= -1.2D-01, 1.3D-01, -9.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.267192 6 C pz 132 10.076544 5 C py
219 -9.270728 8 C py 131 8.962112 5 C px
217 7.291260 8 C s 220 7.038763 8 C pz
130 -6.174357 5 C s 104 -6.054115 4 C pz
305 -5.900712 11 C px 101 -5.600727 4 C s
Vector 123 Occ=0.000000D+00 E= 4.512705D-01
MO Center= 5.3D-03, -3.4D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.228125 4 C pz 220 -8.325018 8 C pz
133 -7.233808 5 C pz 372 -7.017924 14 N s
219 6.948178 8 C py 374 6.756188 14 N py
336 -6.560507 12 C pz 306 -5.335460 11 C py
335 5.311168 12 C py 430 5.302177 16 O s
Vector 124 Occ=0.000000D+00 E= 4.527730D-01
MO Center= -1.1D+00, -9.4D-02, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.402515 10 C s 218 8.961917 8 C px
220 -6.999260 8 C pz 160 -6.783573 6 C px
375 5.925559 14 N pz 305 -5.124604 11 C px
372 -5.060077 14 N s 130 4.844223 5 C s
307 -4.797804 11 C pz 430 4.683704 16 O s
Vector 125 Occ=0.000000D+00 E= 4.589414D-01
MO Center= -1.6D+00, -7.3D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.999159 8 C pz 307 -9.798665 11 C pz
217 7.305161 8 C s 159 7.054303 6 C s
188 -4.825106 7 O s 131 4.422028 5 C px
213 4.210838 8 C s 248 -4.064255 9 O py
499 -3.982609 22 H s 132 3.948804 5 C py
Vector 126 Occ=0.000000D+00 E= 4.642194D-01
MO Center= -5.9D-01, 3.0D-02, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.011114 8 C pz 43 8.245789 2 N s
307 -7.549086 11 C pz 162 -6.305005 6 C pz
14 -5.865043 1 O s 372 -5.367900 14 N s
102 5.013199 4 C px 104 -4.312426 4 C pz
335 4.038073 12 C py 375 4.053451 14 N pz
Vector 127 Occ=0.000000D+00 E= 4.671638D-01
MO Center= 2.5D-01, -6.9D-02, 6.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.330430 8 C s 103 14.130373 4 C py
219 -12.942089 8 C py 131 12.095997 5 C px
162 10.349103 6 C pz 220 9.574283 8 C pz
130 -9.114799 5 C s 101 -8.130983 4 C s
159 7.989668 6 C s 45 -7.853097 2 N py
Vector 128 Occ=0.000000D+00 E= 4.743277D-01
MO Center= -8.2D-02, -4.0D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.197483 2 N s 131 10.161214 5 C px
162 8.672582 6 C pz 336 -7.111655 12 C pz
217 7.069568 8 C s 72 -5.795898 3 O s
133 5.249955 5 C pz 449 -5.268148 17 H s
219 -5.176140 8 C py 102 -4.794374 4 C px
Vector 129 Occ=0.000000D+00 E= 4.779597D-01
MO Center= -1.9D-01, -2.8D-02, -5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.527749 8 C pz 131 8.919358 5 C px
217 7.317479 8 C s 372 -6.987479 14 N s
43 6.874097 2 N s 101 -6.350224 4 C s
130 -5.578482 5 C s 375 -5.331676 14 N pz
103 5.192816 4 C py 132 4.963695 5 C py
Vector 130 Occ=0.000000D+00 E= 4.811203D-01
MO Center= 1.4D-01, 4.3D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.084203 8 C pz 104 -11.576564 4 C pz
131 9.933103 5 C px 307 -9.167451 11 C pz
372 9.051553 14 N s 217 8.385703 8 C s
130 -6.997430 5 C s 162 6.870041 6 C pz
132 6.806504 5 C py 101 -6.567677 4 C s
Vector 131 Occ=0.000000D+00 E= 4.863331D-01
MO Center= -5.7D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.546685 14 N s 43 8.037458 2 N s
430 -6.148264 16 O s 161 5.674304 6 C py
220 -5.202821 8 C pz 307 5.143093 11 C pz
219 -4.222290 8 C py 459 4.162076 18 H s
335 4.077100 12 C py 218 -3.879506 8 C px
Vector 132 Occ=0.000000D+00 E= 4.931215D-01
MO Center= 1.0D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 16.059180 6 C px 131 15.056150 5 C px
217 14.064540 8 C s 220 12.667543 8 C pz
132 12.112412 5 C py 101 -10.727945 4 C s
133 10.005159 5 C pz 162 9.952868 6 C pz
130 -9.880250 5 C s 334 -9.625365 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993007D-01
MO Center= -7.2D-01, -2.2D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.976205 14 N s 162 -8.501188 6 C pz
220 -8.386139 8 C pz 218 7.929638 8 C px
217 -7.776528 8 C s 188 7.403286 7 O s
307 6.834226 11 C pz 401 -6.585341 15 O s
132 -6.316725 5 C py 160 -6.312671 6 C px
Vector 134 Occ=0.000000D+00 E= 5.044153D-01
MO Center= -4.5D-03, 1.5D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.025794 14 N s 43 12.802984 2 N s
217 -9.596566 8 C s 103 -9.008693 4 C py
131 -8.746804 5 C px 160 -8.534346 6 C px
72 -8.010896 3 O s 430 -7.001798 16 O s
130 6.582203 5 C s 162 -6.496006 6 C pz
center of mass
--------------
x = -0.11218306 y = -0.07944798 z = 0.03678091
moments of inertia (a.u.)
------------------
4223.113203415800 -837.714082743035 -1136.541071769754
-837.714082743035 4203.268292418413 -244.402953547808
-1136.541071769754 -244.402953547808 2945.179837591005
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.090163 7.787455 7.787455 -15.484747
1 0 1 0 -0.967350 8.903351 8.903351 -18.774051
1 0 0 1 -0.618335 -1.650943 -1.650943 2.683551
2 2 0 0 -83.642838 -416.479673 -416.479673 749.316509
2 1 1 0 -8.203020 -222.747201 -222.747201 437.291382
2 1 0 1 -9.462223 -290.205596 -290.205596 570.948970
2 0 2 0 -73.989580 -443.389383 -443.389383 812.789186
2 0 1 1 3.339476 -70.380659 -70.380659 144.100794
2 0 0 2 -90.505824 -753.577506 -753.577506 1416.649189
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.347921 0.715166 5.741688 0.000083 -0.000154 0.000235
2 N 3.554498 1.856719 3.870736 -0.000032 0.000493 -0.000421
3 O 4.375591 3.941468 3.230331 -0.000116 -0.000327 0.000099
4 C 1.556752 0.682718 2.350594 0.000187 -0.000065 -0.000066
5 C 0.588291 -1.622848 3.113653 -0.000019 0.000138 -0.000036
6 C -1.714195 -2.604318 1.883835 -0.000149 0.000035 0.000049
7 O -4.105285 -1.844638 3.227076 0.000016 -0.000104 -0.000144
8 C -1.732427 -1.844571 -0.816147 0.000064 -0.000123 -0.000020
9 O -3.096097 -3.350306 -2.450771 -0.000100 0.000112 -0.000028
10 C -1.646448 -5.206760 -3.758170 0.000103 -0.000035 -0.000030
11 C -0.704718 0.473974 -1.496770 -0.000080 0.000248 0.000086
12 C 0.830280 1.903747 0.128348 -0.000014 0.000039 0.000086
13 H 1.504588 3.744587 -0.386775 -0.000062 -0.000138 -0.000022
14 N -1.135855 1.539517 -4.008421 0.000085 0.000242 0.000088
15 O -1.382617 3.848662 -4.181722 0.000022 -0.000219 0.000025
16 O -1.213605 0.113832 -5.844572 -0.000009 -0.000082 -0.000125
17 H 1.404288 -2.604134 4.699772 0.000009 -0.000023 0.000118
18 H -1.850682 -4.653873 2.034072 0.000032 -0.000062 0.000006
19 H -4.018428 -0.035478 3.400499 0.000031 0.000035 0.000082
20 H -2.974091 -6.284416 -4.905074 -0.000015 -0.000039 0.000023
21 H -0.709381 -6.481204 -2.425781 -0.000020 -0.000009 0.000016
22 H -0.244026 -4.318310 -4.977670 -0.000017 0.000037 -0.000022
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.63 |
----------------------------------------
| WALL | 0.01 | 19.37 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -831.89955413 -1.3D-06 0.00036 0.00006 0.00415 0.01278 3625.7
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 1.23346 0.00029
2 Stretch 2 3 1.23316 -0.00036
3 Stretch 2 4 1.46651 -0.00009
4 Stretch 4 5 1.38355 0.00001
5 Stretch 4 12 1.39577 -0.00005
6 Stretch 5 6 1.47575 0.00008
7 Stretch 5 17 1.07731 0.00011
8 Stretch 6 7 1.50595 -0.00009
9 Stretch 6 8 1.48429 0.00002
10 Stretch 6 18 1.08988 0.00006
11 Stretch 7 19 0.96285 0.00004
12 Stretch 8 9 1.37981 0.00001
13 Stretch 8 11 1.38954 0.00005
14 Stretch 9 10 1.42556 0.00006
15 Stretch 10 20 1.08956 0.00002
16 Stretch 10 21 1.09446 0.00001
17 Stretch 10 22 1.09007 0.00002
18 Stretch 11 12 1.40421 -0.00009
19 Stretch 11 14 1.46168 -0.00003
20 Stretch 12 13 1.07264 -0.00014
21 Stretch 14 15 1.23232 -0.00022
22 Stretch 14 16 1.23084 0.00015
23 Bend 1 2 3 122.60059 0.00000
24 Bend 1 2 4 118.56775 -0.00002
25 Bend 2 4 5 118.71782 0.00003
26 Bend 2 4 12 117.68334 -0.00004
27 Bend 3 2 4 118.83165 0.00001
28 Bend 4 5 6 119.17432 -0.00002
29 Bend 4 5 17 120.26264 0.00001
30 Bend 4 12 11 115.20600 0.00005
31 Bend 4 12 13 122.88114 0.00000
32 Bend 5 4 12 123.51058 0.00001
33 Bend 5 6 7 113.05443 0.00003
34 Bend 5 6 8 109.54429 -0.00005
35 Bend 5 6 18 111.88656 0.00001
36 Bend 6 5 17 120.32282 0.00001
37 Bend 6 7 19 105.68235 0.00001
38 Bend 6 8 9 116.77173 0.00002
39 Bend 6 8 11 119.08632 -0.00002
40 Bend 7 6 8 112.12207 0.00001
41 Bend 7 6 18 100.10983 -0.00002
42 Bend 8 6 18 109.83618 0.00002
43 Bend 8 9 10 114.88310 -0.00004
44 Bend 8 11 12 122.91614 0.00002
45 Bend 8 11 14 121.01201 -0.00000
46 Bend 9 8 11 123.51019 0.00000
47 Bend 9 10 20 106.50125 0.00000
48 Bend 9 10 21 110.84261 -0.00001
49 Bend 9 10 22 110.88219 -0.00002
50 Bend 11 12 13 121.74378 -0.00006
51 Bend 11 14 15 117.82168 -0.00001
52 Bend 11 14 16 119.11632 0.00001
53 Bend 12 11 14 116.06025 -0.00002
54 Bend 15 14 16 123.05859 -0.00000
55 Bend 20 10 21 109.17643 -0.00001
56 Bend 20 10 22 109.57056 0.00001
57 Bend 21 10 22 109.79721 0.00002
58 Torsion 1 2 4 5 1.85934 0.00000
59 Torsion 1 2 4 12 -174.84585 -0.00001
60 Torsion 2 4 5 6 169.10283 0.00001
61 Torsion 2 4 5 17 -5.28518 0.00000
62 Torsion 2 4 12 11 167.87290 -0.00001
63 Torsion 2 4 12 13 -7.47134 0.00001
64 Torsion 3 2 4 5 -178.17869 -0.00000
65 Torsion 3 2 4 12 5.11612 -0.00001
66 Torsion 4 5 6 7 -91.61811 -0.00002
67 Torsion 4 5 6 8 34.21120 -0.00002
68 Torsion 4 5 6 18 156.26096 -0.00003
69 Torsion 4 12 11 8 8.71741 0.00001
70 Torsion 4 12 11 14 -170.05331 0.00004
71 Torsion 5 4 12 11 -8.66132 -0.00002
72 Torsion 5 4 12 13 175.99443 0.00000
73 Torsion 5 6 7 19 52.66783 -0.00004
74 Torsion 5 6 8 9 154.72172 0.00001
75 Torsion 5 6 8 11 -34.06651 0.00001
76 Torsion 6 5 4 12 -14.39671 0.00002
77 Torsion 6 8 9 10 -96.20021 -0.00000
78 Torsion 6 8 11 12 14.09938 0.00002
79 Torsion 6 8 11 14 -167.18912 -0.00001
80 Torsion 7 6 5 17 82.76644 -0.00001
81 Torsion 7 6 8 9 -78.91695 0.00002
82 Torsion 7 6 8 11 92.29481 0.00002
83 Torsion 8 6 5 17 -151.40425 -0.00001
84 Torsion 8 6 7 19 -71.76727 -0.00001
85 Torsion 8 9 10 20 177.79825 -0.00003
86 Torsion 8 9 10 21 59.15474 -0.00001
87 Torsion 8 9 10 22 -63.06254 -0.00002
88 Torsion 8 11 12 13 -175.88013 -0.00002
89 Torsion 8 11 14 15 143.95702 0.00001
90 Torsion 8 11 14 16 -36.69495 0.00002
91 Torsion 9 8 6 18 31.45285 0.00002
92 Torsion 9 8 11 12 -175.31641 0.00002
93 Torsion 9 8 11 14 3.39510 -0.00002
94 Torsion 10 9 8 11 93.01428 0.00000
95 Torsion 11 8 6 18 -157.33538 0.00001
96 Torsion 12 4 5 17 171.21529 0.00001
97 Torsion 12 11 14 15 -37.24703 -0.00002
98 Torsion 12 11 14 16 142.10100 -0.00001
99 Torsion 13 12 11 14 5.34916 0.00002
100 Torsion 17 5 6 18 -29.35449 -0.00001
101 Torsion 18 6 7 19 171.83776 -0.00003
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.72519E-07
Largest S eigenvalue : 6.11767E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.73D-07 1.53D-06 2.22D-06 5.56D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3469.3
Time prior to 1st pass: 3469.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995402922 -1.86D+03 3.24D-05 9.88D-05 3479.1
d= 0,ls=0.0,diis 2 -831.8995525168 -1.22D-05 2.35D-05 2.14D-05 3488.9
d= 0,ls=0.0,diis 3 -831.8995358891 1.66D-05 1.69D-05 1.68D-04 3498.6
d= 0,ls=0.0,diis 4 -831.8995549893 -1.91D-05 2.10D-06 9.96D-07 3508.4
d= 0,ls=0.0,diis 5 -831.8995550376 -4.83D-08 1.08D-06 4.82D-07 3518.2
Total DFT energy = -831.899555037613
One electron energy = -3196.829404804194
Coulomb energy = 1441.955729925163
Exchange-Corr. energy = -106.109469681332
Nuclear repulsion energy = 1029.083589522750
Numeric. integr. density = 112.000036289989
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004209D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108052D+00
MO Center= -6.4D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389611 14 N s 422 0.269593 16 O s
393 0.265717 15 O s 368 0.164197 14 N s
426 0.158539 16 O s 397 0.152251 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101932D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390577 2 N s 6 0.267863 1 O s
64 0.267267 3 O s 10 0.157312 1 O s
68 0.156177 3 O s 39 0.150513 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396598D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.436017 9 O s 242 0.275009 9 O s
393 -0.185172 15 O s 422 0.162377 16 O s
Vector 19 Occ=2.000000D+00 E=-9.305990D-01
MO Center= -8.3D-01, 3.0D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.320656 16 O s 393 0.308790 15 O s
238 0.244782 9 O s 426 -0.230263 16 O s
397 0.217476 15 O s 366 0.164065 14 N py
242 0.162209 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265708D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357288 1 O s 64 -0.357713 3 O s
10 0.264390 1 O s 68 -0.264777 3 O s
37 -0.164146 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708817D-01
MO Center= -1.9D+00, -8.9D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503088 7 O s 184 0.347963 7 O s
176 -0.170748 7 O s 151 0.168170 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489941D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251326 11 C s 93 0.241404 4 C s
325 0.212411 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938688D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248640 4 C s 296 -0.242512 11 C s
372 0.157785 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438708D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267379 6 C s 209 0.203773 8 C s
122 0.161439 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000246D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351649 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759116D-01
MO Center= 8.6D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286717 12 C s 364 -0.221147 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362238D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211338 5 C s 209 0.206767 8 C s
267 0.199144 10 C s 35 0.194753 2 N s
238 -0.163800 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008841D-01
MO Center= -4.7D-01, -4.1D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249527 6 C s 325 0.171890 12 C s
Vector 29 Occ=2.000000D+00 E=-4.588149D-01
MO Center= 4.7D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217833 16 O s 422 0.200686 16 O s
364 -0.195506 14 N s 397 0.168678 15 O s
393 0.159249 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449881D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191229 1 O s 68 0.181967 3 O s
6 0.174648 1 O s 64 0.165592 3 O s
35 -0.162004 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171338D-01
MO Center= -5.6D-01, 3.2D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272909 14 N px 361 0.179623 14 N px
220 0.174527 8 C pz 369 0.172565 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088366D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229210 2 N px 38 -0.193144 2 N pz
32 0.150445 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041332D-01
MO Center= -4.5D-01, -6.3D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142835 9 O pz 240 0.138163 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016179D-01
MO Center= 1.0D-02, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.214238 15 O s 366 0.196461 14 N py
395 -0.183768 15 O py 426 0.180761 16 O s
393 -0.178135 15 O s 425 -0.156015 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930226D-01
MO Center= 1.4D+00, 9.4D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.225097 1 O s 68 -0.196168 3 O s
6 0.180253 1 O s 9 0.162091 1 O pz
37 0.157899 2 N py 64 -0.156052 3 O s
38 -0.154014 2 N pz 66 -0.153425 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815337D-01
MO Center= 3.3D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188587 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679740D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212002 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552307D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159883 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493780D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191380 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.187699D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.149406 10 C py
Vector 41 Occ=2.000000D+00 E=-3.076088D-01
MO Center= -8.6D-01, -1.3D+00, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183635 6 C py 181 0.160607 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016733D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147353 12 C py 209 0.133696 8 C s
123 0.132628 5 C px
Vector 43 Occ=2.000000D+00 E=-2.628842D-01
MO Center= -7.6D-02, -6.2D-01, 8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.167000 17 H s 125 0.155923 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441994D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243674 9 O px 243 0.213730 9 O px
235 0.168125 9 O px 268 -0.159898 10 C px
477 0.157937 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353533D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178820 7 O py 184 -0.175374 7 O s
457 0.154275 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172826D-01
MO Center= -3.5D-01, 6.8D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144516 12 C px
Vector 47 Occ=2.000000D+00 E=-2.021044D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224766 15 O px 398 0.202894 15 O px
425 0.176797 16 O pz 423 -0.165609 16 O px
396 0.159057 15 O pz 429 0.155945 16 O pz
390 0.155077 15 O px 427 -0.151376 16 O px
Vector 48 Occ=2.000000D+00 E=-1.975853D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244644 16 O px 372 0.236948 14 N s
427 -0.223540 16 O px 394 0.208096 15 O px
398 0.190960 15 O px 307 0.184043 11 C pz
419 -0.168494 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948647D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236843 3 O px 69 0.216515 3 O px
7 -0.202393 1 O px 11 -0.184876 1 O px
9 0.183287 1 O pz 13 0.165325 1 O pz
67 -0.164821 3 O pz 61 0.162944 3 O px
71 -0.150123 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923695D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188252 3 O pz 7 0.181621 1 O px
71 0.180403 3 O pz 11 0.163808 1 O px
43 0.164249 2 N s 65 0.161704 3 O px
396 0.154862 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795762D-01
MO Center= -6.9D-01, 3.0D-01, -1.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.239658 16 O py 396 0.232914 15 O pz
400 0.219961 15 O pz 428 0.215654 16 O py
420 0.167907 16 O py 392 0.160982 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751391D-01
MO Center= -1.2D+00, -6.4D-01, -5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.182375 8 C py 162 0.177480 6 C pz
183 0.176633 7 O pz 187 0.165913 7 O pz
396 0.162046 15 O pz 241 0.152028 9 O pz
400 0.151558 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716640D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261757 1 O py 67 -0.255662 3 O pz
12 0.237549 1 O py 71 -0.234536 3 O pz
4 0.182998 1 O py 131 -0.183507 5 C px
7 0.177950 1 O px 63 -0.177875 3 O pz
11 0.171979 1 O px 65 -0.162039 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441496D-01
MO Center= -1.4D+00, -1.2D+00, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.251947 7 O pz 187 0.246859 7 O pz
241 -0.199593 9 O pz 245 -0.198897 9 O pz
179 0.175530 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.310563D-01
MO Center= -1.2D-01, -5.0D-02, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180685 11 C px
Vector 56 Occ=2.000000D+00 E=-4.955847D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182315 8 C px 214 0.181428 8 C px
330 -0.182231 12 C px 326 -0.176113 12 C px
219 -0.152982 8 C py
Vector 57 Occ=0.000000D+00 E= 3.320869D-02
MO Center= 1.5D+00, 9.1D-01, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.279086 8 C pz 40 -0.249130 2 N px
161 0.232518 6 C py 36 -0.214177 2 N px
42 0.204201 2 N pz 38 0.174234 2 N pz
162 0.167744 6 C pz 69 0.166507 3 O px
11 0.162418 1 O px 41 0.158702 2 N py
Vector 58 Occ=0.000000D+00 E= 3.633851D-02
MO Center= -4.4D-01, 5.2D-01, -1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.361906 14 N px 275 0.309620 10 C s
365 0.309304 14 N px 372 -0.249668 14 N s
427 -0.241842 16 O px 398 -0.239064 15 O px
271 0.228844 10 C s 499 -0.214707 22 H s
423 -0.212769 16 O px 394 -0.210748 15 O px
Vector 59 Occ=0.000000D+00 E= 8.282366D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.304853 10 C s 479 -2.062705 20 H s
220 1.762094 8 C pz 489 -1.675896 21 H s
219 1.297947 8 C py 499 -1.284962 22 H s
161 -1.140921 6 C py 459 -1.121996 18 H s
271 0.909597 10 C s 246 -0.842081 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034667D-01
MO Center= -3.2D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.819117 17 H s 133 -2.769595 5 C pz
479 -2.392053 20 H s 459 2.259283 18 H s
131 -2.167524 5 C px 275 2.005152 10 C s
102 1.794151 4 C px 161 1.775531 6 C py
217 -1.515102 8 C s 43 -1.407765 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103715D-01
MO Center= -1.3D+00, -3.5D-01, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.983821 13 H s 161 2.845044 6 C py
459 2.421325 18 H s 335 2.317319 12 C py
479 -2.219234 20 H s 489 2.109688 21 H s
469 -1.830832 19 H s 133 -1.283926 5 C pz
449 1.203315 17 H s 131 -1.069541 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165801D-01
MO Center= -3.7D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.393477 10 C s 459 3.732917 18 H s
479 3.451011 20 H s 499 -3.419024 22 H s
219 3.025852 8 C py 352 -3.020776 13 H s
335 2.996807 12 C py 217 -2.554306 8 C s
489 -2.464642 21 H s 103 -2.023521 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280835D-01
MO Center= -4.4D-01, 2.1D-01, 2.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.381302 13 H s 335 -3.307059 12 C py
275 2.985767 10 C s 220 2.929664 8 C pz
479 2.566294 20 H s 307 -2.409801 11 C pz
449 2.285123 17 H s 489 -2.279187 21 H s
469 -2.008707 19 H s 333 -1.892106 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300298D-01
MO Center= 5.9D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.560184 17 H s 133 -5.340401 5 C pz
459 -4.746092 18 H s 131 -4.448982 5 C px
352 -4.327937 13 H s 161 -4.157698 6 C py
335 3.682202 12 C py 219 2.767507 8 C py
132 2.092726 5 C py 104 2.011336 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.378625D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.594526 18 H s 499 3.269606 22 H s
489 -2.725048 21 H s 352 -2.337355 13 H s
161 2.300359 6 C py 335 1.652321 12 C py
278 1.167658 10 C pz 449 -1.112572 17 H s
131 0.941515 5 C px 334 0.879945 12 C px
Vector 66 Occ=0.000000D+00 E= 1.414970D-01
MO Center= -2.8D-01, -8.4D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.796881 18 H s 161 3.006586 6 C py
499 2.333056 22 H s 104 -2.250564 4 C pz
307 -1.868636 11 C pz 489 -1.710002 21 H s
479 -1.541101 20 H s 372 -1.437499 14 N s
219 -1.424249 8 C py 305 -1.368012 11 C px
Vector 67 Occ=0.000000D+00 E= 1.474335D-01
MO Center= -8.8D-02, -1.9D+00, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.969890 18 H s 219 4.804560 8 C py
43 -3.927389 2 N s 275 3.764356 10 C s
217 -3.127779 8 C s 104 3.056474 4 C pz
130 3.056311 5 C s 131 -3.022370 5 C px
277 2.973605 10 C py 489 2.896422 21 H s
Vector 68 Occ=0.000000D+00 E= 1.630924D-01
MO Center= 3.4D-01, 1.0D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.685680 2 N s 459 -4.727289 18 H s
102 -4.469896 4 C px 104 -4.237064 4 C pz
161 -3.850004 6 C py 307 -3.534740 11 C pz
449 3.527405 17 H s 489 2.933918 21 H s
372 -2.211196 14 N s 499 -2.214201 22 H s
Vector 69 Occ=0.000000D+00 E= 1.801315D-01
MO Center= -2.5D-01, -1.8D+00, 8.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.820450 18 H s 449 -3.456941 17 H s
160 3.407631 6 C px 131 3.148742 5 C px
133 2.333693 5 C pz 372 2.178000 14 N s
307 2.134069 11 C pz 103 1.990659 4 C py
499 -1.929176 22 H s 335 -1.853569 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811128D-01
MO Center= 4.8D-02, -8.1D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.320193 6 C py 372 -3.915036 14 N s
307 -3.541110 11 C pz 479 3.497672 20 H s
489 -3.119157 21 H s 459 2.784797 18 H s
276 2.635322 10 C px 306 2.064587 11 C py
430 2.055719 16 O s 275 1.967096 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870633D-01
MO Center= -9.4D-02, 9.3D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.052398 11 C pz 372 5.855933 14 N s
217 -4.385325 8 C s 459 -4.309923 18 H s
161 -4.148417 6 C py 103 -3.742236 4 C py
352 3.619550 13 H s 304 -3.267913 11 C s
159 -2.905037 6 C s 219 2.657044 8 C py
Vector 72 Occ=0.000000D+00 E= 1.902063D-01
MO Center= -3.2D-01, -1.2D+00, 6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.680484 10 C s 161 -5.663135 6 C py
459 -5.030437 18 H s 220 4.980348 8 C pz
219 3.928895 8 C py 278 2.697971 10 C pz
132 2.479785 5 C py 130 -2.398999 5 C s
306 -2.338324 11 C py 102 -2.198681 4 C px
Vector 73 Occ=0.000000D+00 E= 1.978974D-01
MO Center= -7.8D-01, 5.6D-01, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.861313 2 N s 220 -4.874690 8 C pz
275 -4.586947 10 C s 307 4.147861 11 C pz
372 4.046563 14 N s 103 -2.798895 4 C py
217 -2.808901 8 C s 102 -2.734067 4 C px
72 -2.618127 3 O s 160 -2.478835 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006739D-01
MO Center= -1.1D+00, -5.0D-01, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.432772 8 C pz 131 3.874176 5 C px
162 3.625060 6 C pz 489 3.553331 21 H s
275 3.483653 10 C s 277 3.312951 10 C py
101 -3.001026 4 C s 130 -2.988710 5 C s
372 2.954468 14 N s 430 -2.641125 16 O s
Vector 75 Occ=0.000000D+00 E= 2.009589D-01
MO Center= -6.7D-02, -2.7D+00, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.849064 10 C s 161 -7.155780 6 C py
459 -6.170755 18 H s 219 5.794281 8 C py
43 5.339627 2 N s 102 -3.793722 4 C px
103 -3.490997 4 C py 499 -3.172803 22 H s
217 -2.989559 8 C s 220 2.907052 8 C pz
Vector 76 Occ=0.000000D+00 E= 2.099649D-01
MO Center= -5.1D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.889060 6 C pz 217 6.693540 8 C s
131 4.495674 5 C px 459 -4.453455 18 H s
275 -4.081430 10 C s 306 -3.699744 11 C py
159 3.608705 6 C s 336 -2.871732 12 C pz
489 2.792676 21 H s 132 2.726609 5 C py
Vector 77 Occ=0.000000D+00 E= 2.149264D-01
MO Center= -5.0D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.296771 10 C s 372 -6.701007 14 N s
307 -6.380583 11 C pz 161 4.752811 6 C py
479 -4.766661 20 H s 220 4.651941 8 C pz
132 4.124416 5 C py 401 4.066905 15 O s
217 3.734594 8 C s 101 -3.705741 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196749D-01
MO Center= -2.8D-02, -1.5D-02, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.319709 10 C s 401 -4.630948 15 O s
132 3.459286 5 C py 499 -3.394331 22 H s
334 -3.332572 12 C px 372 3.132095 14 N s
102 2.985666 4 C px 305 2.932470 11 C px
374 2.767478 14 N py 489 -2.631948 21 H s
Vector 79 Occ=0.000000D+00 E= 2.212213D-01
MO Center= -5.6D-01, -5.1D-01, 4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.385242 14 N s 43 6.999483 2 N s
307 -6.733569 11 C pz 104 -6.599155 4 C pz
219 5.521103 8 C py 160 5.423829 6 C px
220 4.779895 8 C pz 133 3.355303 5 C pz
336 3.364259 12 C pz 479 3.349454 20 H s
Vector 80 Occ=0.000000D+00 E= 2.286970D-01
MO Center= 3.2D-01, -7.6D-01, 2.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.837357 8 C py 275 10.529507 10 C s
217 -9.827696 8 C s 131 -7.788033 5 C px
335 7.590020 12 C py 103 -6.620909 4 C py
162 -6.608799 6 C pz 305 6.344353 11 C px
133 -5.473552 5 C pz 352 -5.467186 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336763D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.108444 10 C s 217 8.017318 8 C s
132 7.376199 5 C py 220 6.739767 8 C pz
131 6.128441 5 C px 104 -6.043515 4 C pz
219 -5.776995 8 C py 130 -5.410412 5 C s
159 5.145494 6 C s 305 -5.014932 11 C px
Vector 82 Occ=0.000000D+00 E= 2.396007D-01
MO Center= 2.3D-01, 2.7D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.626858 2 N s 220 6.041797 8 C pz
102 -5.913604 4 C px 131 5.767895 5 C px
161 4.255940 6 C py 101 -3.880508 4 C s
72 -3.848514 3 O s 104 -3.722381 4 C pz
14 -3.698664 1 O s 218 3.496628 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412166D-01
MO Center= 6.3D-02, 5.8D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.425033 12 C py 352 -8.273377 13 H s
43 6.079850 2 N s 218 5.527622 8 C px
275 -3.633040 10 C s 499 3.578392 22 H s
161 3.396666 6 C py 334 3.319038 12 C px
305 -3.236109 11 C px 306 -3.246110 11 C py
Vector 84 Occ=0.000000D+00 E= 2.443181D-01
MO Center= -1.3D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.691628 10 C s 449 6.414109 17 H s
459 -5.722880 18 H s 217 -5.561859 8 C s
161 -4.750335 6 C py 103 -4.403713 4 C py
306 4.183981 11 C py 133 -4.030769 5 C pz
132 3.792778 5 C py 131 -3.767833 5 C px
Vector 85 Occ=0.000000D+00 E= 2.516657D-01
MO Center= -7.9D-01, -7.7D-01, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.011971 6 C pz 160 7.263296 6 C px
130 -6.445633 5 C s 335 -5.471464 12 C py
430 5.148416 16 O s 103 5.012101 4 C py
219 -4.682723 8 C py 217 4.553178 8 C s
218 -4.574746 8 C px 131 4.499189 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525710D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.874045 5 C pz 449 -9.965886 17 H s
459 8.686659 18 H s 43 6.743489 2 N s
161 6.378755 6 C py 131 5.968182 5 C px
104 -5.886403 4 C pz 275 5.561404 10 C s
220 3.193634 8 C pz 336 2.837033 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586483D-01
MO Center= 7.3D-02, -3.9D-01, 8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.666752 6 C pz 131 10.439400 5 C px
220 9.631899 8 C pz 217 8.889571 8 C s
159 6.709000 6 C s 130 -6.613405 5 C s
104 -6.101016 4 C pz 459 -6.061884 18 H s
101 -5.992581 4 C s 103 5.955016 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678089D-01
MO Center= -3.5D-01, 8.3D-02, 5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.057042 5 C px 305 -9.479102 11 C px
102 -7.638132 4 C px 162 7.079489 6 C pz
372 -6.059934 14 N s 132 6.029557 5 C py
217 4.948360 8 C s 334 4.297303 12 C px
101 -4.260414 4 C s 219 -4.172366 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683255D-01
MO Center= -3.9D-01, -8.3D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.433860 14 N s 160 8.160553 6 C px
162 7.631342 6 C pz 130 -6.331308 5 C s
218 -6.016553 8 C px 430 -5.813214 16 O s
489 -5.809854 21 H s 217 5.386506 8 C s
459 5.172201 18 H s 306 -4.740522 11 C py
Vector 90 Occ=0.000000D+00 E= 2.773968D-01
MO Center= -2.1D-01, -4.2D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.535551 6 C pz 336 -7.776360 12 C pz
131 7.548559 5 C px 217 5.722026 8 C s
307 5.111545 11 C pz 219 -4.470177 8 C py
132 4.325746 5 C py 102 -4.102810 4 C px
352 -3.999866 13 H s 103 3.811540 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828325D-01
MO Center= 2.3D-01, -1.0D+00, -8.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.851482 5 C py 14 6.725440 1 O s
336 -5.799697 12 C pz 45 5.697125 2 N py
334 -5.512678 12 C px 46 -5.285873 2 N pz
104 4.769892 4 C pz 161 -4.464967 6 C py
218 -4.468756 8 C px 43 -4.402203 2 N s
Vector 92 Occ=0.000000D+00 E= 2.856939D-01
MO Center= -2.2D-01, -3.7D-02, 3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.932465 14 N s 220 -11.216886 8 C pz
307 10.295210 11 C pz 132 -6.318304 5 C py
217 -5.824170 8 C s 131 -5.771555 5 C px
159 -5.766880 6 C s 72 5.133523 3 O s
162 -4.950400 6 C pz 45 -4.899028 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867720D-01
MO Center= 1.9D-01, 3.6D-02, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.349387 5 C px 217 21.453832 8 C s
220 19.984908 8 C pz 132 18.919160 5 C py
104 -18.242093 4 C pz 162 18.141219 6 C pz
160 17.635909 6 C px 307 -17.101674 11 C pz
130 -15.958766 5 C s 101 -15.401627 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911943D-01
MO Center= 4.5D-01, 1.8D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.107637 2 N s 102 -8.867520 4 C px
161 -8.189803 6 C py 219 8.200141 8 C py
372 6.830877 14 N s 306 -6.005645 11 C py
103 -5.635282 4 C py 14 -5.421141 1 O s
459 -5.180457 18 H s 104 -5.093303 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.956830D-01
MO Center= -2.2D-01, 6.0D-02, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.179353 11 C pz 103 -10.914435 4 C py
161 -8.572814 6 C py 220 -8.599185 8 C pz
217 -7.935715 8 C s 372 7.896955 14 N s
219 7.782965 8 C py 45 6.772849 2 N py
72 -6.702030 3 O s 104 6.118120 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025770D-01
MO Center= 1.9D-02, -8.7D-02, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.687018 2 N s 220 -10.265418 8 C pz
372 -8.856493 14 N s 219 -8.776578 8 C py
102 -8.652785 4 C px 306 7.717817 11 C py
275 -7.427253 10 C s 14 -6.840634 1 O s
104 -6.792153 4 C pz 307 -6.570725 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.070039D-01
MO Center= -2.4D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.979982 5 C px 372 13.007079 14 N s
307 11.418891 11 C pz 162 11.152768 6 C pz
219 -9.029042 8 C py 130 -8.268710 5 C s
217 8.272804 8 C s 336 -8.223873 12 C pz
43 7.171637 2 N s 101 -6.816396 4 C s
Vector 98 Occ=0.000000D+00 E= 3.141225D-01
MO Center= 4.4D-01, -4.6D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.586825 8 C py 307 7.254347 11 C pz
372 7.019911 14 N s 161 -5.994872 6 C py
217 -5.671503 8 C s 131 -5.271396 5 C px
306 -5.241459 11 C py 275 4.911105 10 C s
159 -4.689960 6 C s 103 -4.526634 4 C py
Vector 99 Occ=0.000000D+00 E= 3.246511D-01
MO Center= 3.3D-01, 1.0D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.262463 2 N s 104 -6.215799 4 C pz
220 5.617665 8 C pz 162 5.209661 6 C pz
372 -5.164898 14 N s 102 -4.559577 4 C px
307 -4.040152 11 C pz 130 -3.911845 5 C s
97 -3.831536 4 C s 459 -3.721301 18 H s
Vector 100 Occ=0.000000D+00 E= 3.305414D-01
MO Center= -5.4D-01, -6.0D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.840054 10 C s 219 10.938116 8 C py
162 -7.427441 6 C pz 336 7.219300 12 C pz
307 -7.138780 11 C pz 217 -6.342771 8 C s
43 -6.227352 2 N s 160 -5.906223 6 C px
220 5.809937 8 C pz 130 5.620852 5 C s
Vector 101 Occ=0.000000D+00 E= 3.352198D-01
MO Center= 2.3D-01, -5.2D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.881326 8 C s 219 -17.974948 8 C py
103 14.956724 4 C py 43 -14.038711 2 N s
162 13.463779 6 C pz 131 12.243775 5 C px
160 11.985601 6 C px 130 -11.009065 5 C s
372 10.541774 14 N s 161 10.139941 6 C py
Vector 102 Occ=0.000000D+00 E= 3.403720D-01
MO Center= 4.0D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.342629 8 C s 104 10.180546 4 C pz
131 -9.950978 5 C px 162 -9.044490 6 C pz
219 8.778546 8 C py 372 8.489439 14 N s
220 -7.857045 8 C pz 307 7.398343 11 C pz
132 -7.148945 5 C py 130 7.028837 5 C s
Vector 103 Occ=0.000000D+00 E= 3.454282D-01
MO Center= -5.6D-01, -6.1D-02, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.896106 14 N s 43 6.826124 2 N s
401 -5.735360 15 O s 307 5.485347 11 C pz
304 -3.785455 11 C s 159 -3.591387 6 C s
306 -3.548314 11 C py 374 3.500665 14 N py
213 -3.460375 8 C s 132 -3.260092 5 C py
Vector 104 Occ=0.000000D+00 E= 3.534358D-01
MO Center= -4.1D-01, -3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.053210 10 C s 220 8.366338 8 C pz
307 -7.906755 11 C pz 104 -7.387969 4 C pz
43 6.229096 2 N s 336 5.621158 12 C pz
133 4.300583 5 C pz 306 3.833170 11 C py
271 3.586899 10 C s 305 -3.459689 11 C px
Vector 105 Occ=0.000000D+00 E= 3.622755D-01
MO Center= -1.6D-01, -5.8D-02, -8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.787855 8 C pz 275 13.057695 10 C s
131 10.938474 5 C px 307 -10.791342 11 C pz
132 9.956138 5 C py 101 -9.554071 4 C s
130 -9.000827 5 C s 160 8.830906 6 C px
162 8.835094 6 C pz 217 7.754046 8 C s
Vector 106 Occ=0.000000D+00 E= 3.688075D-01
MO Center= -1.2D-01, -1.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.521755 5 C px 217 9.830444 8 C s
220 7.295962 8 C pz 372 -7.243100 14 N s
132 7.033190 5 C py 162 6.722167 6 C pz
101 -6.541749 4 C s 307 -6.421958 11 C pz
103 6.077721 4 C py 305 -5.946389 11 C px
Vector 107 Occ=0.000000D+00 E= 3.721097D-01
MO Center= -2.3D-01, 1.0D-01, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.928592 14 N s 14 -4.074200 1 O s
46 4.060995 2 N pz 336 4.076214 12 C pz
307 3.785779 11 C pz 133 3.747843 5 C pz
45 -3.643753 2 N py 104 -3.437047 4 C pz
132 -3.350565 5 C py 72 3.218106 3 O s
Vector 108 Occ=0.000000D+00 E= 3.790678D-01
MO Center= 1.9D-01, 5.8D-02, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.980822 12 C pz 131 -6.578451 5 C px
217 -6.355576 8 C s 103 -5.905016 4 C py
334 5.738964 12 C px 374 5.023992 14 N py
219 4.917686 8 C py 101 4.724965 4 C s
307 -4.566893 11 C pz 130 4.213051 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812806D-01
MO Center= 6.0D-01, -2.1D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.220201 5 C px 220 13.968661 8 C pz
217 12.094831 8 C s 162 10.206210 6 C pz
132 9.906268 5 C py 306 -8.784290 11 C py
104 -8.417026 4 C pz 160 8.177311 6 C px
101 -8.004653 4 C s 161 -8.033513 6 C py
Vector 110 Occ=0.000000D+00 E= 3.853036D-01
MO Center= -4.8D-01, -2.5D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.012098 5 C px 220 9.445149 8 C pz
130 -9.182843 5 C s 162 8.827967 6 C pz
217 8.833570 8 C s 336 -8.533918 12 C pz
275 -8.331155 10 C s 160 8.198005 6 C px
218 -7.924573 8 C px 132 7.485923 5 C py
Vector 111 Occ=0.000000D+00 E= 3.923372D-01
MO Center= 7.2D-03, -3.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.669811 10 C s 217 -7.880681 8 C s
219 7.608928 8 C py 132 -7.093895 5 C py
305 5.465501 11 C px 162 -4.645851 6 C pz
159 -4.525778 6 C s 307 4.465913 11 C pz
131 -4.224304 5 C px 130 4.180290 5 C s
Vector 112 Occ=0.000000D+00 E= 3.942483D-01
MO Center= 2.1D-01, 8.9D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.976215 6 C py 219 8.526166 8 C py
130 8.377931 5 C s 220 -7.964375 8 C pz
104 7.245083 4 C pz 101 6.763499 4 C s
43 -5.487040 2 N s 162 -5.501213 6 C pz
307 5.362480 11 C pz 372 -5.155960 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967950D-01
MO Center= 2.4D-01, 3.8D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.107959 10 C s 220 9.767936 8 C pz
219 8.591256 8 C py 132 5.139983 5 C py
307 -5.028711 11 C pz 335 4.978783 12 C py
306 -4.130863 11 C py 130 -4.084113 5 C s
104 -3.787206 4 C pz 162 3.700796 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.016930D-01
MO Center= -2.3D-01, -1.4D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.313298 10 C s 220 10.475012 8 C pz
218 -9.141871 8 C px 335 -8.898023 12 C py
161 -8.059742 6 C py 130 -7.852183 5 C s
162 7.842165 6 C pz 334 -7.746886 12 C px
305 7.243315 11 C px 352 7.101816 13 H s
Vector 115 Occ=0.000000D+00 E= 4.160002D-01
MO Center= -6.6D-01, -2.4D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.899179 11 C pz 220 15.778332 8 C pz
103 12.506956 4 C py 217 11.890465 8 C s
130 -10.075831 5 C s 372 -9.944228 14 N s
104 -9.838375 4 C pz 162 9.562058 6 C pz
101 -9.110833 4 C s 160 8.640448 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181074D-01
MO Center= 2.3D-01, 4.7D-02, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.009394 10 C s 335 5.238852 12 C py
336 -5.116361 12 C pz 133 -4.761281 5 C pz
104 4.425665 4 C pz 352 -4.156728 13 H s
305 3.991951 11 C px 271 3.611633 10 C s
155 3.410443 6 C s 220 3.315990 8 C pz
Vector 117 Occ=0.000000D+00 E= 4.224167D-01
MO Center= -3.0D-01, -4.7D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.596638 6 C py 459 7.672748 18 H s
307 -7.622857 11 C pz 217 -6.528693 8 C s
305 5.889318 11 C px 14 5.535506 1 O s
45 5.346157 2 N py 306 5.263668 11 C py
46 -4.829548 2 N pz 275 4.725981 10 C s
Vector 118 Occ=0.000000D+00 E= 4.238245D-01
MO Center= -7.9D-01, -7.0D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.234094 6 C py 220 7.543862 8 C pz
103 7.332027 4 C py 307 -6.571207 11 C pz
459 5.668634 18 H s 217 5.547952 8 C s
372 -5.263389 14 N s 131 5.002050 5 C px
335 -4.716398 12 C py 45 -4.561045 2 N py
Vector 119 Occ=0.000000D+00 E= 4.337211D-01
MO Center= -2.5D-01, -2.0D-01, 8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.728908 14 N py 217 7.352082 8 C s
104 -6.785026 4 C pz 133 6.373211 5 C pz
430 6.327586 16 O s 131 6.283512 5 C px
219 -6.129577 8 C py 306 -6.136375 11 C py
401 -6.130032 15 O s 449 -4.771866 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386994D-01
MO Center= 2.4D-01, -3.3D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.073891 5 C py 220 8.152026 8 C pz
217 6.400383 8 C s 162 6.169848 6 C pz
449 5.992005 17 H s 336 -5.396599 12 C pz
160 5.324058 6 C px 161 -5.101988 6 C py
126 -4.907128 5 C s 102 4.768099 4 C px
Vector 121 Occ=0.000000D+00 E= 4.431059D-01
MO Center= -2.4D-01, 3.8D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -8.798874 12 C py 306 8.303136 11 C py
219 -7.512122 8 C py 46 5.858878 2 N pz
72 4.362865 3 O s 45 -4.199328 2 N py
329 -4.136243 12 C s 275 -3.953317 10 C s
14 -3.770160 1 O s 104 -3.788863 4 C pz
Vector 122 Occ=0.000000D+00 E= 4.450391D-01
MO Center= -1.1D-01, 1.3D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.316763 6 C pz 132 10.119529 5 C py
219 -9.083509 8 C py 131 8.969652 5 C px
217 7.378438 8 C s 220 7.132626 8 C pz
130 -6.203742 5 C s 104 -5.953685 4 C pz
305 -5.920532 11 C px 101 -5.657663 4 C s
Vector 123 Occ=0.000000D+00 E= 4.512606D-01
MO Center= -9.6D-03, -3.5D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.245785 4 C pz 220 -8.487810 8 C pz
133 -7.233944 5 C pz 372 -7.131291 14 N s
219 6.921585 8 C py 374 6.767077 14 N py
336 -6.481659 12 C pz 335 5.367591 12 C py
430 5.386097 16 O s 306 -5.254264 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527331D-01
MO Center= -1.1D+00, -9.9D-02, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.381778 10 C s 218 8.999137 8 C px
220 -6.900744 8 C pz 160 -6.715329 6 C px
375 5.878067 14 N pz 305 -5.269839 11 C px
372 -4.896688 14 N s 130 4.800109 5 C s
307 -4.802017 11 C pz 430 4.566036 16 O s
Vector 125 Occ=0.000000D+00 E= 4.588687D-01
MO Center= -1.6D+00, -7.3D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.959248 8 C pz 307 -9.796060 11 C pz
217 7.323436 8 C s 159 7.056465 6 C s
188 -4.821057 7 O s 131 4.472513 5 C px
213 4.224384 8 C s 248 -4.051964 9 O py
499 -3.991895 22 H s 132 3.943431 5 C py
Vector 126 Occ=0.000000D+00 E= 4.641880D-01
MO Center= -5.8D-01, 3.1D-02, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.284956 8 C pz 43 8.245121 2 N s
307 -7.737880 11 C pz 162 -6.157630 6 C pz
14 -5.913395 1 O s 372 -5.308335 14 N s
102 5.016081 4 C px 104 -4.452404 4 C pz
375 4.101533 14 N pz 335 4.052502 12 C py
Vector 127 Occ=0.000000D+00 E= 4.671966D-01
MO Center= 2.6D-01, -6.3D-02, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.272814 8 C s 103 14.115601 4 C py
219 -12.931887 8 C py 131 12.093429 5 C px
162 10.374618 6 C pz 220 9.455906 8 C pz
130 -9.091500 5 C s 101 -8.096074 4 C s
159 7.932583 6 C s 45 -7.835440 2 N py
Vector 128 Occ=0.000000D+00 E= 4.743579D-01
MO Center= -8.1D-02, -3.9D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.139735 2 N s 131 10.177347 5 C px
162 8.706638 6 C pz 217 7.082935 8 C s
336 -7.022739 12 C pz 72 -5.762134 3 O s
133 5.257438 5 C pz 449 -5.277408 17 H s
219 -5.180120 8 C py 102 -4.812311 4 C px
Vector 129 Occ=0.000000D+00 E= 4.779137D-01
MO Center= -1.9D-01, -2.5D-02, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.479005 8 C pz 131 8.931197 5 C px
217 7.300441 8 C s 372 -7.030841 14 N s
43 6.969801 2 N s 101 -6.332071 4 C s
130 -5.547998 5 C s 375 -5.370432 14 N pz
103 5.154563 4 C py 132 4.949699 5 C py
Vector 130 Occ=0.000000D+00 E= 4.811916D-01
MO Center= 1.3D-01, 4.3D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.000320 8 C pz 104 -11.574325 4 C pz
131 9.866936 5 C px 307 -9.109928 11 C pz
372 9.149175 14 N s 217 8.298563 8 C s
130 -6.984747 5 C s 132 6.783826 5 C py
162 6.804806 6 C pz 101 -6.529221 4 C s
Vector 131 Occ=0.000000D+00 E= 4.863958D-01
MO Center= -6.4D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.469011 14 N s 43 8.049409 2 N s
430 -6.127192 16 O s 161 5.680381 6 C py
220 -5.290328 8 C pz 307 5.193063 11 C pz
219 -4.220153 8 C py 459 4.194911 18 H s
335 4.059905 12 C py 218 -3.898172 8 C px
Vector 132 Occ=0.000000D+00 E= 4.930642D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 16.085106 6 C px 131 15.102654 5 C px
217 14.103064 8 C s 220 12.695858 8 C pz
132 12.147659 5 C py 101 -10.743205 4 C s
133 9.993658 5 C pz 162 9.996734 6 C pz
130 -9.894317 5 C s 334 -9.628454 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992983D-01
MO Center= -7.2D-01, -2.3D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.816209 14 N s 162 -8.348972 6 C pz
220 -8.260475 8 C pz 218 7.871071 8 C px
217 -7.582305 8 C s 188 7.377341 7 O s
307 6.749063 11 C pz 401 -6.513955 15 O s
430 -6.210324 16 O s 132 -6.172838 5 C py
Vector 134 Occ=0.000000D+00 E= 5.043763D-01
MO Center= 6.9D-04, 1.4D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.094003 14 N s 43 12.861047 2 N s
217 -9.492807 8 C s 103 -8.970882 4 C py
131 -8.611678 5 C px 160 -8.434263 6 C px
72 -8.033630 3 O s 430 -7.000211 16 O s
130 6.489432 5 C s 162 -6.419598 6 C pz
center of mass
--------------
x = -0.11246079 y = -0.07998693 z = 0.03722605
moments of inertia (a.u.)
------------------
4223.029636952662 -837.775533300554 -1136.663686851776
-837.775533300554 4203.592704157378 -244.607095941509
-1136.663686851776 -244.607095941509 2945.206255095028
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.092504 7.802568 7.802568 -15.512632
1 0 1 0 -0.965344 8.931194 8.931194 -18.827732
1 0 0 1 -0.617686 -1.672830 -1.672830 2.727974
2 2 0 0 -83.642184 -416.536059 -416.536059 749.429935
2 1 1 0 -8.210543 -222.761243 -222.761243 437.311942
2 1 0 1 -9.462404 -290.229222 -290.229222 570.996041
2 0 2 0 -73.995487 -443.329278 -443.329278 812.663068
2 0 1 1 3.337098 -70.433760 -70.433760 144.204618
2 0 0 2 -90.496447 -753.616908 -753.616908 1416.737369
Line search:
step= 1.00 grad=-1.5D-06 hess= 5.5D-07 energy= -831.899555 mode=accept
new step= 1.00 predicted energy= -831.899555
--------
Step 26
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30145482 0.37797203 3.03782700
2 N 7.0000 1.88106209 0.98222649 2.04837188
3 O 8.0000 2.31500159 2.08598014 1.70979837
4 C 6.0000 0.82380914 0.36108016 1.24384212
5 C 6.0000 0.31106619 -0.85867832 1.64818671
6 C 6.0000 -0.90747047 -1.37786479 0.99780062
7 O 8.0000 -2.17261081 -0.97514299 1.70874233
8 C 6.0000 -0.91695627 -0.97661050 -0.43112871
9 O 8.0000 -1.63820821 -1.77458860 -1.29530232
10 C 6.0000 -0.87044850 -2.75485989 -1.98943182
11 C 6.0000 -0.37297982 0.25006839 -0.79209658
12 C 6.0000 0.43965932 1.00685535 0.06758418
13 H 1.0000 0.79708004 1.98078740 -0.20536378
14 N 7.0000 -0.60174340 0.81388872 -2.12114624
15 O 8.0000 -0.72984337 2.03625856 -2.21323901
16 O 8.0000 -0.64598447 0.05925953 -3.09240853
17 H 1.0000 0.74242326 -1.37735488 2.48794313
18 H 1.0000 -0.98001141 -2.46231750 1.07712576
19 H 1.0000 -2.12690578 -0.01760057 1.79861603
20 H 1.0000 -1.57277068 -3.32428228 -2.59733632
21 H 1.0000 -0.37365818 -3.43013995 -1.28583750
22 H 1.0000 -0.12887388 -2.28295788 -2.63402676
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.0835895228
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.5126321681 -18.8277318813 2.7279739869
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.72519E-07
Largest S eigenvalue : 6.11767E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.73D-07 1.53D-06 2.22D-06 5.56D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3518.7
Time prior to 1st pass: 3518.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995550898 -1.86D+03 6.83D-07 3.21D-08 3528.4
d= 0,ls=0.0,diis 2 -831.8995550800 9.84D-09 1.64D-06 1.17D-07 3538.2
Total DFT energy = -831.899555079967
One electron energy = -3196.829167272726
Coulomb energy = 1441.955574224534
Exchange-Corr. energy = -106.109551554525
Nuclear repulsion energy = 1029.083589522750
Numeric. integr. density = 112.000036289506
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004218D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565187 5 C s 118 0.452640 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108035D+00
MO Center= -6.4D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389605 14 N s 422 0.269619 16 O s
393 0.265697 15 O s 368 0.164193 14 N s
426 0.158558 16 O s 397 0.152239 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101937D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390577 2 N s 6 0.267871 1 O s
64 0.267257 3 O s 10 0.157318 1 O s
68 0.156170 3 O s 39 0.150514 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396358D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.435874 9 O s 242 0.274916 9 O s
393 -0.185344 15 O s 422 0.162548 16 O s
Vector 19 Occ=2.000000D+00 E=-9.305822D-01
MO Center= -8.3D-01, 3.0D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.320564 16 O s 393 0.308698 15 O s
238 0.245012 9 O s 426 -0.230207 16 O s
397 0.217411 15 O s 366 0.164010 14 N py
242 0.162353 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265753D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357283 1 O s 64 -0.357717 3 O s
10 0.264388 1 O s 68 -0.264778 3 O s
37 -0.164147 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708699D-01
MO Center= -1.9D+00, -8.9D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503069 7 O s 184 0.347954 7 O s
176 -0.170743 7 O s 151 0.168187 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489951D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251241 11 C s 93 0.241482 4 C s
325 0.212396 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938688D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248570 4 C s 296 -0.242591 11 C s
372 0.157799 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438751D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267406 6 C s 209 0.203700 8 C s
122 0.161508 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000228D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351678 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759098D-01
MO Center= 8.6D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286715 12 C s 364 -0.221170 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362305D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211346 5 C s 209 0.206725 8 C s
267 0.199161 10 C s 35 0.194763 2 N s
238 -0.163798 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008847D-01
MO Center= -4.7D-01, -4.1D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249515 6 C s 325 0.171905 12 C s
Vector 29 Occ=2.000000D+00 E=-4.588121D-01
MO Center= 4.8D-02, 4.3D-01, -8.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217820 16 O s 422 0.200672 16 O s
364 -0.195480 14 N s 397 0.168608 15 O s
393 0.159187 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449872D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191207 1 O s 68 0.181940 3 O s
6 0.174621 1 O s 64 0.165570 3 O s
35 -0.161966 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171203D-01
MO Center= -5.6D-01, 3.2D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272871 14 N px 361 0.179598 14 N px
220 0.174511 8 C pz 369 0.172541 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088418D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229223 2 N px 38 -0.193138 2 N pz
32 0.150454 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041220D-01
MO Center= -4.5D-01, -6.3D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142855 9 O pz 240 0.138183 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016089D-01
MO Center= 1.1D-02, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.214241 15 O s 366 0.196415 14 N py
395 -0.183759 15 O py 426 0.180711 16 O s
393 -0.178140 15 O s 425 -0.155982 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930234D-01
MO Center= 1.4D+00, 9.4D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.225030 1 O s 68 -0.196102 3 O s
6 0.180196 1 O s 9 0.162047 1 O pz
37 0.157824 2 N py 64 -0.155993 3 O s
38 -0.154003 2 N pz 66 -0.153369 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815453D-01
MO Center= 3.3D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188595 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679667D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212017 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552287D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159815 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493694D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191383 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.187694D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.149427 10 C py
Vector 41 Occ=2.000000D+00 E=-3.076111D-01
MO Center= -8.6D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183656 6 C py 181 0.160669 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016742D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147468 12 C py 209 0.133698 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628988D-01
MO Center= -7.6D-02, -6.2D-01, 8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166965 17 H s 125 0.155909 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441861D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243678 9 O px 243 0.213734 9 O px
235 0.168128 9 O px 268 -0.159887 10 C px
477 0.157933 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353554D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178834 7 O py 184 -0.175408 7 O s
457 0.154239 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172774D-01
MO Center= -3.5D-01, 6.7D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144498 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020944D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224683 15 O px 398 0.202817 15 O px
425 0.176851 16 O pz 423 -0.165503 16 O px
396 0.158988 15 O pz 429 0.156002 16 O pz
390 0.155020 15 O px 427 -0.151278 16 O px
Vector 48 Occ=2.000000D+00 E=-1.975787D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244679 16 O px 372 0.236832 14 N s
427 -0.223573 16 O px 394 0.208165 15 O px
398 0.191023 15 O px 307 0.183972 11 C pz
419 -0.168518 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948688D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236831 3 O px 69 0.216503 3 O px
7 -0.202403 1 O px 11 -0.184887 1 O px
9 0.183276 1 O pz 13 0.165317 1 O pz
67 -0.164835 3 O pz 61 0.162935 3 O px
71 -0.150136 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923701D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188148 3 O pz 7 0.181519 1 O px
71 0.180304 3 O pz 11 0.163718 1 O px
43 0.164184 2 N s 65 0.161644 3 O px
396 0.155010 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795689D-01
MO Center= -6.8D-01, 3.0D-01, -1.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.239682 16 O py 396 0.233163 15 O pz
400 0.220193 15 O pz 428 0.215666 16 O py
420 0.167925 16 O py 392 0.161155 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751244D-01
MO Center= -1.2D+00, -6.4D-01, -5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.182577 8 C py 162 0.177699 6 C pz
183 0.176810 7 O pz 187 0.166082 7 O pz
396 0.161914 15 O pz 241 0.152057 9 O pz
400 0.151433 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716680D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261713 1 O py 67 -0.255704 3 O pz
12 0.237507 1 O py 71 -0.234577 3 O pz
4 0.182968 1 O py 131 -0.183429 5 C px
7 0.177893 1 O px 63 -0.177905 3 O pz
11 0.171927 1 O px 65 -0.162104 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441373D-01
MO Center= -1.4D+00, -1.2D+00, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.251912 7 O pz 187 0.246828 7 O pz
241 -0.199634 9 O pz 245 -0.198942 9 O pz
179 0.175505 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.310580D-01
MO Center= -1.2D-01, -5.0D-02, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180695 11 C px
Vector 56 Occ=2.000000D+00 E=-4.956367D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182303 8 C px 214 0.181413 8 C px
330 -0.182226 12 C px 326 -0.176107 12 C px
219 -0.153000 8 C py
Vector 57 Occ=0.000000D+00 E= 3.320545D-02
MO Center= 1.5D+00, 9.1D-01, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.278783 8 C pz 40 -0.249276 2 N px
161 0.232617 6 C py 36 -0.214307 2 N px
42 0.204335 2 N pz 38 0.174345 2 N pz
162 0.167679 6 C pz 69 0.166615 3 O px
11 0.162499 1 O px 41 0.158784 2 N py
Vector 58 Occ=0.000000D+00 E= 3.634737D-02
MO Center= -4.4D-01, 5.3D-01, -1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.362230 14 N px 275 0.309592 10 C s
365 0.309570 14 N px 372 -0.249574 14 N s
427 -0.242046 16 O px 398 -0.239269 15 O px
271 0.228928 10 C s 499 -0.214925 22 H s
423 -0.212946 16 O px 394 -0.210930 15 O px
Vector 59 Occ=0.000000D+00 E= 8.282291D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.304728 10 C s 479 -2.062375 20 H s
220 1.762224 8 C pz 489 -1.676091 21 H s
219 1.297922 8 C py 499 -1.284919 22 H s
161 -1.141155 6 C py 459 -1.122233 18 H s
271 0.909569 10 C s 246 -0.842068 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034631D-01
MO Center= -3.2D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.819970 17 H s 133 -2.770252 5 C pz
479 -2.392232 20 H s 459 2.259531 18 H s
131 -2.168152 5 C px 275 2.006346 10 C s
102 1.794173 4 C px 161 1.775756 6 C py
217 -1.515541 8 C s 43 -1.407732 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103722D-01
MO Center= -1.3D+00, -3.5D-01, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.983646 13 H s 161 2.844821 6 C py
459 2.421069 18 H s 335 2.317080 12 C py
479 -2.218601 20 H s 489 2.109409 21 H s
469 -1.831058 19 H s 133 -1.282997 5 C pz
449 1.202112 17 H s 131 -1.068874 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165808D-01
MO Center= -3.7D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.393379 10 C s 459 3.733077 18 H s
479 3.451418 20 H s 499 -3.419062 22 H s
219 3.025529 8 C py 352 -3.020179 13 H s
335 2.996354 12 C py 217 -2.554028 8 C s
489 -2.465063 21 H s 103 -2.023359 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280844D-01
MO Center= -4.4D-01, 2.0D-01, 2.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.376798 13 H s 335 -3.303365 12 C py
275 2.985381 10 C s 220 2.928702 8 C pz
479 2.567711 20 H s 307 -2.408032 11 C pz
449 2.293049 17 H s 489 -2.281110 21 H s
469 -2.008393 19 H s 333 -1.891164 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300277D-01
MO Center= 5.9D-01, -1.6D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.557400 17 H s 133 -5.338752 5 C pz
459 -4.747958 18 H s 131 -4.448360 5 C px
352 -4.332900 13 H s 161 -4.159545 6 C py
335 3.686020 12 C py 219 2.768118 8 C py
132 2.091768 5 C py 104 2.010923 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.378628D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.594651 18 H s 499 3.269879 22 H s
489 -2.725581 21 H s 352 -2.337729 13 H s
161 2.300144 6 C py 335 1.652654 12 C py
278 1.167536 10 C pz 449 -1.112321 17 H s
131 0.941566 5 C px 334 0.880160 12 C px
Vector 66 Occ=0.000000D+00 E= 1.414976D-01
MO Center= -2.8D-01, -8.4D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.797997 18 H s 161 3.007192 6 C py
499 2.333688 22 H s 104 -2.251186 4 C pz
307 -1.868381 11 C pz 489 -1.711001 21 H s
479 -1.541086 20 H s 372 -1.436741 14 N s
219 -1.425111 8 C py 305 -1.368266 11 C px
Vector 67 Occ=0.000000D+00 E= 1.474328D-01
MO Center= -8.8D-02, -1.9D+00, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.967979 18 H s 219 4.804578 8 C py
43 -3.927410 2 N s 275 3.765366 10 C s
217 -3.128072 8 C s 104 3.056143 4 C pz
130 3.056400 5 C s 131 -3.022239 5 C px
277 2.973744 10 C py 489 2.895152 21 H s
Vector 68 Occ=0.000000D+00 E= 1.630927D-01
MO Center= 3.4D-01, 1.0D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.685719 2 N s 459 -4.727677 18 H s
102 -4.470207 4 C px 104 -4.237164 4 C pz
161 -3.850260 6 C py 307 -3.534562 11 C pz
449 3.527045 17 H s 489 2.933902 21 H s
372 -2.211119 14 N s 499 -2.214189 22 H s
Vector 69 Occ=0.000000D+00 E= 1.801299D-01
MO Center= -2.5D-01, -1.8D+00, 8.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.821864 18 H s 449 -3.457034 17 H s
160 3.407177 6 C px 131 3.148534 5 C px
133 2.333398 5 C pz 372 2.176067 14 N s
307 2.132697 11 C pz 103 1.990885 4 C py
499 -1.929823 22 H s 335 -1.854008 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811121D-01
MO Center= 4.8D-02, -8.1D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.320418 6 C py 372 -3.914826 14 N s
307 -3.540943 11 C pz 479 3.496882 20 H s
489 -3.118113 21 H s 459 2.783771 18 H s
276 2.634661 10 C px 306 2.064710 11 C py
430 2.055430 16 O s 275 1.965597 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870643D-01
MO Center= -9.4D-02, 9.2D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.052587 11 C pz 372 5.856553 14 N s
217 -4.385106 8 C s 459 -4.308391 18 H s
161 -4.147336 6 C py 103 -3.741443 4 C py
352 3.618586 13 H s 304 -3.267343 11 C s
159 -2.904879 6 C s 219 2.656683 8 C py
Vector 72 Occ=0.000000D+00 E= 1.902060D-01
MO Center= -3.2D-01, -1.2D+00, 6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.681344 10 C s 161 -5.664182 6 C py
459 -5.031706 18 H s 220 4.979336 8 C pz
219 3.929695 8 C py 278 2.698846 10 C pz
132 2.479108 5 C py 130 -2.398336 5 C s
306 -2.338582 11 C py 102 -2.198905 4 C px
Vector 73 Occ=0.000000D+00 E= 1.978980D-01
MO Center= -7.8D-01, 5.6D-01, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.860486 2 N s 220 -4.877181 8 C pz
275 -4.589586 10 C s 307 4.148569 11 C pz
372 4.046157 14 N s 103 -2.799180 4 C py
217 -2.809905 8 C s 102 -2.732844 4 C px
72 -2.617901 3 O s 160 -2.478915 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006777D-01
MO Center= -1.1D+00, -5.0D-01, -9.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.433831 8 C pz 131 3.875464 5 C px
162 3.625203 6 C pz 489 3.552580 21 H s
275 3.485928 10 C s 277 3.312662 10 C py
101 -3.001420 4 C s 130 -2.988850 5 C s
372 2.954679 14 N s 430 -2.641228 16 O s
Vector 75 Occ=0.000000D+00 E= 2.009557D-01
MO Center= -6.7D-02, -2.7D+00, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.843399 10 C s 161 -7.155614 6 C py
459 -6.170655 18 H s 219 5.792215 8 C py
43 5.341964 2 N s 102 -3.794856 4 C px
103 -3.491051 4 C py 499 -3.170977 22 H s
217 -2.988992 8 C s 220 2.903406 8 C pz
Vector 76 Occ=0.000000D+00 E= 2.099608D-01
MO Center= -5.1D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.887698 6 C pz 217 6.691915 8 C s
131 4.494271 5 C px 459 -4.453087 18 H s
275 -4.083461 10 C s 306 -3.698851 11 C py
159 3.607776 6 C s 336 -2.870606 12 C pz
489 2.793120 21 H s 102 -2.712195 4 C px
Vector 77 Occ=0.000000D+00 E= 2.149263D-01
MO Center= -5.0D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.303030 10 C s 372 -6.699186 14 N s
307 -6.380415 11 C pz 161 4.750348 6 C py
479 -4.765170 20 H s 220 4.652476 8 C pz
132 4.125897 5 C py 401 4.064926 15 O s
217 3.732704 8 C s 101 -3.704864 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196756D-01
MO Center= -2.8D-02, -1.5D-02, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.320107 10 C s 401 -4.631583 15 O s
132 3.459339 5 C py 499 -3.393858 22 H s
334 -3.331799 12 C px 372 3.133153 14 N s
102 2.984764 4 C px 305 2.934572 11 C px
374 2.768081 14 N py 489 -2.633313 21 H s
Vector 79 Occ=0.000000D+00 E= 2.212208D-01
MO Center= -5.6D-01, -5.1D-01, 4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.386395 14 N s 43 6.998545 2 N s
307 -6.734044 11 C pz 104 -6.598420 4 C pz
219 5.521872 8 C py 160 5.423481 6 C px
220 4.779320 8 C pz 133 3.354112 5 C pz
336 3.364519 12 C pz 479 3.348780 20 H s
Vector 80 Occ=0.000000D+00 E= 2.286969D-01
MO Center= 3.2D-01, -7.6D-01, 2.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.836177 8 C py 275 10.526433 10 C s
217 -9.826939 8 C s 131 -7.785926 5 C px
335 7.587871 12 C py 103 -6.619928 4 C py
162 -6.608550 6 C pz 305 6.342333 11 C px
133 -5.472455 5 C pz 352 -5.465794 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336762D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.111390 10 C s 217 8.020066 8 C s
132 7.377701 5 C py 220 6.740254 8 C pz
131 6.130010 5 C px 104 -6.045431 4 C pz
219 -5.780012 8 C py 130 -5.411707 5 C s
159 5.146926 6 C s 305 -5.016965 11 C px
Vector 82 Occ=0.000000D+00 E= 2.396021D-01
MO Center= 2.3D-01, 2.7D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.630347 2 N s 220 6.042115 8 C pz
102 -5.914413 4 C px 131 5.772258 5 C px
161 4.258737 6 C py 101 -3.882994 4 C s
72 -3.848973 3 O s 104 -3.725879 4 C pz
14 -3.700403 1 O s 218 3.499976 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412192D-01
MO Center= 6.4D-02, 5.8D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.427187 12 C py 352 -8.274648 13 H s
43 6.074043 2 N s 218 5.525179 8 C px
275 -3.630382 10 C s 499 3.578336 22 H s
161 3.394442 6 C py 334 3.318905 12 C px
305 -3.233793 11 C px 306 -3.245818 11 C py
Vector 84 Occ=0.000000D+00 E= 2.443171D-01
MO Center= -1.3D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.691216 10 C s 449 6.415786 17 H s
459 -5.725075 18 H s 217 -5.563824 8 C s
161 -4.752245 6 C py 103 -4.403878 4 C py
306 4.184396 11 C py 133 -4.032718 5 C pz
132 3.791282 5 C py 131 -3.770045 5 C px
Vector 85 Occ=0.000000D+00 E= 2.516672D-01
MO Center= -7.9D-01, -7.7D-01, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.012079 6 C pz 160 7.263259 6 C px
130 -6.445555 5 C s 335 -5.472256 12 C py
430 5.148047 16 O s 103 5.011877 4 C py
219 -4.681699 8 C py 217 4.552414 8 C s
218 -4.574868 8 C px 131 4.500438 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525653D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.873292 5 C pz 449 -9.963616 17 H s
459 8.685399 18 H s 43 6.742305 2 N s
161 6.376702 6 C py 131 5.966850 5 C px
104 -5.887282 4 C pz 275 5.564820 10 C s
220 3.196580 8 C pz 336 2.839316 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586473D-01
MO Center= 7.2D-02, -3.9D-01, 8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.664839 6 C pz 131 10.437077 5 C px
220 9.631574 8 C pz 217 8.887877 8 C s
159 6.708591 6 C s 130 -6.612112 5 C s
104 -6.099514 4 C pz 459 -6.063474 18 H s
101 -5.991212 4 C s 103 5.954211 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678095D-01
MO Center= -3.5D-01, 8.3D-02, 5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.059850 5 C px 305 -9.479983 11 C px
102 -7.639230 4 C px 162 7.081730 6 C pz
372 -6.064690 14 N s 132 6.032180 5 C py
217 4.950495 8 C s 334 4.296806 12 C px
101 -4.261743 4 C s 219 -4.172356 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683254D-01
MO Center= -3.9D-01, -8.3D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.430503 14 N s 160 8.160358 6 C px
162 7.632965 6 C pz 130 -6.331585 5 C s
218 -6.014998 8 C px 430 -5.812631 16 O s
489 -5.810309 21 H s 217 5.387126 8 C s
459 5.171987 18 H s 306 -4.739891 11 C py
Vector 90 Occ=0.000000D+00 E= 2.774001D-01
MO Center= -2.1D-01, -4.2D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.537120 6 C pz 336 -7.777400 12 C pz
131 7.550866 5 C px 217 5.724315 8 C s
307 5.109212 11 C pz 219 -4.471850 8 C py
132 4.327649 5 C py 102 -4.102248 4 C px
352 -3.999458 13 H s 103 3.812469 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828335D-01
MO Center= 2.3D-01, -1.0D+00, -8.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.853006 5 C py 14 6.725279 1 O s
336 -5.798264 12 C pz 45 5.696558 2 N py
334 -5.515379 12 C px 46 -5.285584 2 N pz
104 4.767667 4 C pz 161 -4.463701 6 C py
218 -4.471409 8 C px 43 -4.402976 2 N s
Vector 92 Occ=0.000000D+00 E= 2.856932D-01
MO Center= -2.2D-01, -3.6D-02, 3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.926248 14 N s 220 -11.209392 8 C pz
307 10.287632 11 C pz 132 -6.313601 5 C py
217 -5.814415 8 C s 131 -5.763214 5 C px
159 -5.762122 6 C s 72 5.135208 3 O s
162 -4.942115 6 C pz 45 -4.899963 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867710D-01
MO Center= 1.9D-01, 3.5D-02, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.351119 5 C px 217 21.456646 8 C s
220 19.989525 8 C pz 132 18.919659 5 C py
104 -18.242037 4 C pz 162 18.143398 6 C pz
160 17.637721 6 C px 307 -17.105442 11 C pz
130 -15.959726 5 C s 101 -15.403339 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911904D-01
MO Center= 4.5D-01, 1.8D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.112435 2 N s 102 -8.869989 4 C px
161 -8.193495 6 C py 219 8.197851 8 C py
372 6.840002 14 N s 306 -6.007497 11 C py
103 -5.637639 4 C py 14 -5.420079 1 O s
459 -5.181398 18 H s 104 -5.094468 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.956857D-01
MO Center= -2.2D-01, 6.0D-02, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.178614 11 C pz 103 -10.911242 4 C py
161 -8.568588 6 C py 220 -8.599958 8 C pz
217 -7.933703 8 C s 372 7.894820 14 N s
219 7.776740 8 C py 45 6.772330 2 N py
72 -6.701071 3 O s 104 6.117314 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025767D-01
MO Center= 1.9D-02, -8.7D-02, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.683780 2 N s 220 -10.262063 8 C pz
372 -8.863557 14 N s 219 -8.772629 8 C py
102 -8.650701 4 C px 306 7.718594 11 C py
275 -7.424976 10 C s 14 -6.841729 1 O s
104 -6.792118 4 C pz 307 -6.578209 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.070053D-01
MO Center= -2.4D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.978513 5 C px 372 13.002987 14 N s
307 11.415628 11 C pz 162 11.152214 6 C pz
219 -9.034571 8 C py 130 -8.267438 5 C s
217 8.272367 8 C s 336 -8.222184 12 C pz
43 7.173368 2 N s 101 -6.815364 4 C s
Vector 98 Occ=0.000000D+00 E= 3.141215D-01
MO Center= 4.4D-01, -4.6D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.588840 8 C py 307 7.254887 11 C pz
372 7.020133 14 N s 161 -5.996965 6 C py
217 -5.670199 8 C s 131 -5.269301 5 C px
306 -5.243110 11 C py 275 4.913236 10 C s
159 -4.689242 6 C s 103 -4.527027 4 C py
Vector 99 Occ=0.000000D+00 E= 3.246491D-01
MO Center= 3.3D-01, 1.0D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.262292 2 N s 104 -6.215031 4 C pz
220 5.619686 8 C pz 162 5.207430 6 C pz
372 -5.163504 14 N s 102 -4.560071 4 C px
307 -4.040556 11 C pz 130 -3.910516 5 C s
97 -3.831324 4 C s 459 -3.722295 18 H s
Vector 100 Occ=0.000000D+00 E= 3.305382D-01
MO Center= -5.4D-01, -6.0D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.839808 10 C s 219 10.939026 8 C py
162 -7.427380 6 C pz 336 7.218279 12 C pz
307 -7.136974 11 C pz 217 -6.341689 8 C s
43 -6.231883 2 N s 160 -5.905902 6 C px
220 5.809878 8 C pz 130 5.620890 5 C s
Vector 101 Occ=0.000000D+00 E= 3.352187D-01
MO Center= 2.3D-01, -5.2D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.883135 8 C s 219 -17.976171 8 C py
103 14.957260 4 C py 43 -14.039170 2 N s
162 13.465235 6 C pz 131 12.245416 5 C px
160 11.987125 6 C px 130 -11.009487 5 C s
372 10.537259 14 N s 161 10.140517 6 C py
Vector 102 Occ=0.000000D+00 E= 3.403743D-01
MO Center= 4.0D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.338850 8 C s 104 10.182794 4 C pz
131 -9.949026 5 C px 162 -9.042761 6 C pz
219 8.775024 8 C py 372 8.485079 14 N s
220 -7.858883 8 C pz 307 7.398970 11 C pz
132 -7.147549 5 C py 130 7.029050 5 C s
Vector 103 Occ=0.000000D+00 E= 3.454309D-01
MO Center= -5.6D-01, -6.2D-02, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.901041 14 N s 43 6.821186 2 N s
401 -5.735924 15 O s 307 5.489516 11 C pz
304 -3.785508 11 C s 159 -3.592553 6 C s
306 -3.549261 11 C py 374 3.500110 14 N py
213 -3.460317 8 C s 132 -3.262486 5 C py
Vector 104 Occ=0.000000D+00 E= 3.534377D-01
MO Center= -4.1D-01, -3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.052230 10 C s 220 8.366728 8 C pz
307 -7.905799 11 C pz 104 -7.388408 4 C pz
43 6.229001 2 N s 336 5.620960 12 C pz
133 4.302222 5 C pz 306 3.832612 11 C py
271 3.587148 10 C s 305 -3.460580 11 C px
Vector 105 Occ=0.000000D+00 E= 3.622783D-01
MO Center= -1.6D-01, -5.8D-02, -8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.786156 8 C pz 275 13.059651 10 C s
131 10.935704 5 C px 307 -10.791253 11 C pz
132 9.954604 5 C py 101 -9.552549 4 C s
130 -8.999040 5 C s 160 8.829489 6 C px
162 8.832723 6 C pz 217 7.751596 8 C s
Vector 106 Occ=0.000000D+00 E= 3.688076D-01
MO Center= -1.2D-01, -1.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.522422 5 C px 217 9.830899 8 C s
220 7.295236 8 C pz 372 -7.241828 14 N s
132 7.033458 5 C py 162 6.722927 6 C pz
101 -6.541835 4 C s 307 -6.419646 11 C pz
103 6.077551 4 C py 305 -5.945449 11 C px
Vector 107 Occ=0.000000D+00 E= 3.721113D-01
MO Center= -2.3D-01, 1.0D-01, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.930533 14 N s 14 -4.074168 1 O s
46 4.060761 2 N pz 336 4.074749 12 C pz
307 3.789289 11 C pz 133 3.748097 5 C pz
45 -3.644184 2 N py 104 -3.434901 4 C pz
132 -3.352812 5 C py 72 3.218576 3 O s
Vector 108 Occ=0.000000D+00 E= 3.790693D-01
MO Center= 1.9D-01, 5.8D-02, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 8.980545 12 C pz 131 -6.589925 5 C px
217 -6.364699 8 C s 103 -5.908294 4 C py
334 5.738684 12 C px 374 5.020644 14 N py
219 4.916629 8 C py 101 4.728964 4 C s
307 -4.565160 11 C pz 130 4.216069 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812780D-01
MO Center= 6.0D-01, -2.1D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.215727 5 C px 220 13.965105 8 C pz
217 12.089179 8 C s 162 10.203076 6 C pz
132 9.905471 5 C py 306 -8.784213 11 C py
104 -8.418470 4 C pz 160 8.176258 6 C px
101 -8.000775 4 C s 161 -8.035183 6 C py
Vector 110 Occ=0.000000D+00 E= 3.853051D-01
MO Center= -4.8D-01, -2.5D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.010661 5 C px 220 9.442833 8 C pz
130 -9.180916 5 C s 162 8.826191 6 C pz
217 8.831722 8 C s 336 -8.535225 12 C pz
275 -8.331246 10 C s 160 8.196738 6 C px
218 -7.924908 8 C px 132 7.483464 5 C py
Vector 111 Occ=0.000000D+00 E= 3.923353D-01
MO Center= 7.5D-03, -3.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.665521 10 C s 217 -7.887194 8 C s
219 7.610918 8 C py 132 -7.101131 5 C py
305 5.463454 11 C px 162 -4.653725 6 C pz
159 -4.529506 6 C s 307 4.467888 11 C pz
131 -4.232685 5 C px 130 4.187652 5 C s
Vector 112 Occ=0.000000D+00 E= 3.942479D-01
MO Center= 2.1D-01, 8.9D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.974625 6 C py 219 8.525030 8 C py
130 8.381378 5 C s 220 -7.969756 8 C pz
104 7.245429 4 C pz 101 6.766164 4 C s
43 -5.488025 2 N s 162 -5.504176 6 C pz
307 5.361842 11 C pz 372 -5.158401 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967958D-01
MO Center= 2.4D-01, 3.8D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.105476 10 C s 220 9.771345 8 C pz
219 8.590267 8 C py 132 5.141371 5 C py
307 -5.030529 11 C pz 335 4.978674 12 C py
306 -4.131500 11 C py 130 -4.085308 5 C s
104 -3.788657 4 C pz 162 3.702203 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.016988D-01
MO Center= -2.3D-01, -1.4D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.316373 10 C s 220 10.472529 8 C pz
218 -9.141976 8 C px 335 -8.897516 12 C py
161 -8.060439 6 C py 130 -7.850669 5 C s
162 7.841134 6 C pz 334 -7.746554 12 C px
305 7.244453 11 C px 352 7.101284 13 H s
Vector 115 Occ=0.000000D+00 E= 4.160018D-01
MO Center= -6.6D-01, -2.4D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.899341 11 C pz 220 15.779648 8 C pz
103 12.506993 4 C py 217 11.891389 8 C s
130 -10.075630 5 C s 372 -9.944460 14 N s
104 -9.836004 4 C pz 162 9.561874 6 C pz
101 -9.110747 4 C s 160 8.642261 6 C px
Vector 116 Occ=0.000000D+00 E= 4.181065D-01
MO Center= 2.3D-01, 4.7D-02, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.007294 10 C s 335 5.239744 12 C py
336 -5.119337 12 C pz 133 -4.763813 5 C pz
104 4.431666 4 C pz 352 -4.156169 13 H s
305 3.994055 11 C px 271 3.609472 10 C s
155 3.411728 6 C s 220 3.307241 8 C pz
Vector 117 Occ=0.000000D+00 E= 4.224148D-01
MO Center= -3.0D-01, -4.7D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.582909 6 C py 459 7.663663 18 H s
307 -7.611546 11 C pz 217 -6.536178 8 C s
305 5.891621 11 C px 14 5.540176 1 O s
45 5.353218 2 N py 306 5.262446 11 C py
46 -4.831358 2 N pz 275 4.733843 10 C s
Vector 118 Occ=0.000000D+00 E= 4.238259D-01
MO Center= -7.9D-01, -7.0D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.252508 6 C py 220 7.549585 8 C pz
103 7.327955 4 C py 307 -6.584897 11 C pz
459 5.681433 18 H s 217 5.539533 8 C s
372 -5.268345 14 N s 131 4.998501 5 C px
335 -4.716494 12 C py 133 4.581976 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337208D-01
MO Center= -2.5D-01, -2.0D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.728635 14 N py 217 7.346205 8 C s
104 -6.784288 4 C pz 133 6.375619 5 C pz
430 6.327359 16 O s 131 6.281287 5 C px
219 -6.127379 8 C py 306 -6.133773 11 C py
401 -6.128965 15 O s 449 -4.774728 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386977D-01
MO Center= 2.4D-01, -3.3D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.072678 5 C py 220 8.153124 8 C pz
217 6.404946 8 C s 162 6.171574 6 C pz
449 5.988669 17 H s 336 -5.394166 12 C pz
160 5.324829 6 C px 161 -5.097830 6 C py
126 -4.905092 5 C s 102 4.767166 4 C px
Vector 121 Occ=0.000000D+00 E= 4.431078D-01
MO Center= -2.4D-01, 3.8D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -8.798791 12 C py 306 8.302217 11 C py
219 -7.516048 8 C py 46 5.857232 2 N pz
72 4.362558 3 O s 45 -4.199648 2 N py
329 -4.135149 12 C s 275 -3.956379 10 C s
104 -3.790877 4 C pz 14 -3.770037 1 O s
Vector 122 Occ=0.000000D+00 E= 4.450412D-01
MO Center= -1.1D-01, 1.3D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.318031 6 C pz 132 10.119005 5 C py
219 -9.078870 8 C py 131 8.970625 5 C px
217 7.381215 8 C s 220 7.131521 8 C pz
130 -6.203575 5 C s 104 -5.950969 4 C pz
305 -5.920043 11 C px 101 -5.658499 4 C s
Vector 123 Occ=0.000000D+00 E= 4.512607D-01
MO Center= -9.2D-03, -3.5D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.247566 4 C pz 220 -8.483542 8 C pz
133 -7.232818 5 C pz 372 -7.127609 14 N s
219 6.927412 8 C py 374 6.769468 14 N py
336 -6.487594 12 C pz 335 5.368386 12 C py
430 5.383073 16 O s 306 -5.261391 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527387D-01
MO Center= -1.1D+00, -9.9D-02, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.385422 10 C s 218 8.999175 8 C px
220 -6.909567 8 C pz 160 -6.720021 6 C px
375 5.878834 14 N pz 305 -5.265196 11 C px
372 -4.903958 14 N s 130 4.802914 5 C s
307 -4.799746 11 C pz 430 4.570655 16 O s
Vector 125 Occ=0.000000D+00 E= 4.588736D-01
MO Center= -1.6D+00, -7.3D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.957705 8 C pz 307 -9.794362 11 C pz
217 7.323525 8 C s 159 7.055855 6 C s
188 -4.820574 7 O s 131 4.473193 5 C px
213 4.223310 8 C s 248 -4.052307 9 O py
499 -3.991986 22 H s 132 3.941954 5 C py
Vector 126 Occ=0.000000D+00 E= 4.641913D-01
MO Center= -5.8D-01, 3.1D-02, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.281754 8 C pz 43 8.244571 2 N s
307 -7.738336 11 C pz 162 -6.160886 6 C pz
14 -5.912047 1 O s 372 -5.310299 14 N s
102 5.016674 4 C px 104 -4.450489 4 C pz
375 4.102342 14 N pz 335 4.053719 12 C py
Vector 127 Occ=0.000000D+00 E= 4.671964D-01
MO Center= 2.6D-01, -6.3D-02, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.271322 8 C s 103 14.114162 4 C py
219 -12.931414 8 C py 131 12.092037 5 C px
162 10.374233 6 C pz 220 9.452816 8 C pz
130 -9.090499 5 C s 101 -8.095074 4 C s
159 7.931025 6 C s 45 -7.833670 2 N py
Vector 128 Occ=0.000000D+00 E= 4.743561D-01
MO Center= -8.1D-02, -3.9D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.146490 2 N s 131 10.183549 5 C px
162 8.708092 6 C pz 217 7.089524 8 C s
336 -7.024409 12 C pz 72 -5.764768 3 O s
133 5.261863 5 C pz 449 -5.277838 17 H s
219 -5.179281 8 C py 102 -4.812857 4 C px
Vector 129 Occ=0.000000D+00 E= 4.779181D-01
MO Center= -1.9D-01, -2.5D-02, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.481223 8 C pz 131 8.930636 5 C px
217 7.302083 8 C s 372 -7.020516 14 N s
43 6.963800 2 N s 101 -6.333676 4 C s
130 -5.551268 5 C s 375 -5.369277 14 N pz
103 5.156521 4 C py 132 4.952172 5 C py
Vector 130 Occ=0.000000D+00 E= 4.811951D-01
MO Center= 1.3D-01, 4.3D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.000358 8 C pz 104 -11.573274 4 C pz
131 9.864017 5 C px 307 -9.113318 11 C pz
372 9.149339 14 N s 217 8.298905 8 C s
130 -6.984499 5 C s 132 6.782721 5 C py
162 6.804240 6 C pz 101 -6.528720 4 C s
Vector 131 Occ=0.000000D+00 E= 4.863944D-01
MO Center= -6.4D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.468776 14 N s 43 8.041871 2 N s
430 -6.125498 16 O s 161 5.680759 6 C py
220 -5.291392 8 C pz 307 5.190146 11 C pz
219 -4.221102 8 C py 459 4.193315 18 H s
335 4.059306 12 C py 218 -3.900918 8 C px
Vector 132 Occ=0.000000D+00 E= 4.930625D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 16.084860 6 C px 131 15.098023 5 C px
217 14.100004 8 C s 220 12.693257 8 C pz
132 12.145909 5 C py 101 -10.741127 4 C s
133 9.991637 5 C pz 162 9.993613 6 C pz
130 -9.892548 5 C s 334 -9.627939 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993011D-01
MO Center= -7.2D-01, -2.3D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.825383 14 N s 162 -8.348282 6 C pz
220 -8.261694 8 C pz 218 7.868796 8 C px
217 -7.583389 8 C s 188 7.377001 7 O s
307 6.751485 11 C pz 401 -6.517771 15 O s
430 -6.213587 16 O s 132 -6.172372 5 C py
Vector 134 Occ=0.000000D+00 E= 5.043782D-01
MO Center= 6.9D-04, 1.4D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.085542 14 N s 43 12.860905 2 N s
217 -9.487218 8 C s 103 -8.968078 4 C py
131 -8.606721 5 C px 160 -8.430167 6 C px
72 -8.034672 3 O s 430 -6.997611 16 O s
130 6.485941 5 C s 162 -6.414116 6 C pz
center of mass
--------------
x = -0.11246079 y = -0.07998693 z = 0.03722605
moments of inertia (a.u.)
------------------
4223.029636952662 -837.775533300554 -1136.663686851776
-837.775533300554 4203.592704157378 -244.607095941509
-1136.663686851776 -244.607095941509 2945.206255095028
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.091815 7.802224 7.802224 -15.512632
1 0 1 0 -0.964588 8.931572 8.931572 -18.827732
1 0 0 1 -0.618652 -1.673313 -1.673313 2.727974
2 2 0 0 -83.640298 -416.535116 -416.535116 749.429935
2 1 1 0 -8.208871 -222.760406 -222.760406 437.311942
2 1 0 1 -9.462954 -290.229497 -290.229497 570.996041
2 0 2 0 -73.994437 -443.328753 -443.328753 812.663068
2 0 1 1 3.337244 -70.433687 -70.433687 144.204618
2 0 0 2 -90.500688 -753.619028 -753.619028 1416.737369
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.349119 0.714264 5.740661 0.000030 -0.000052 0.000083
2 N 3.554692 1.856139 3.870862 -0.000043 0.000109 -0.000122
3 O 4.374719 3.941931 3.231050 -0.000014 -0.000060 0.000021
4 C 1.556774 0.682343 2.350521 0.000127 -0.000067 -0.000100
5 C 0.587830 -1.622667 3.114621 -0.000032 0.000046 -0.000015
6 C -1.714871 -2.603787 1.885570 -0.000074 -0.000002 -0.000018
7 O -4.105639 -1.842753 3.229055 -0.000017 -0.000070 -0.000088
8 C -1.732796 -1.845526 -0.814715 0.000087 -0.000036 0.000040
9 O -3.095765 -3.353486 -2.447766 -0.000036 0.000089 0.000043
10 C -1.644909 -5.205930 -3.759481 0.000081 -0.000052 -0.000057
11 C -0.704830 0.472561 -1.496845 -0.000162 0.000014 0.000103
12 C 0.830836 1.902681 0.127716 -0.000025 0.000024 0.000094
13 H 1.506263 3.743145 -0.388081 0.000001 -0.000037 -0.000038
14 N -1.137130 1.538027 -4.008385 0.000073 -0.000107 -0.000023
15 O -1.379204 3.847971 -4.182415 0.000002 0.000061 -0.000018
16 O -1.220734 0.111984 -5.843805 0.000007 0.000015 0.000003
17 H 1.402977 -2.602823 4.701531 -0.000043 0.000040 0.000049
18 H -1.851953 -4.653105 2.035473 0.000054 0.000032 -0.000063
19 H -4.019269 -0.033260 3.398891 0.000032 0.000020 0.000071
20 H -2.972106 -6.281983 -4.908254 -0.000004 0.000005 0.000030
21 H -0.706112 -6.482025 -2.429881 -0.000010 0.000026 -0.000007
22 H -0.243536 -4.314165 -4.977589 -0.000034 0.000002 0.000012
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 17.47 |
----------------------------------------
| WALL | 0.01 | 20.08 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -831.89955508 -9.5D-07 0.00010 0.00003 0.00179 0.00712 3721.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23324 0.00010
2 Stretch 2 3 1.23337 -0.00006
3 Stretch 2 4 1.46659 -0.00003
4 Stretch 4 5 1.38355 -0.00002
5 Stretch 4 12 1.39577 -0.00006
6 Stretch 5 6 1.47560 -0.00000
7 Stretch 5 17 1.07717 0.00000
8 Stretch 6 7 1.50606 -0.00003
9 Stretch 6 8 1.48423 -0.00009
10 Stretch 6 18 1.08977 -0.00004
11 Stretch 7 19 0.96284 0.00003
12 Stretch 8 9 1.37977 -0.00005
13 Stretch 8 11 1.38959 -0.00007
14 Stretch 9 10 1.42555 0.00004
15 Stretch 10 20 1.08952 -0.00002
16 Stretch 10 21 1.09446 -0.00002
17 Stretch 10 22 1.09001 -0.00003
18 Stretch 11 12 1.40434 -0.00002
19 Stretch 11 14 1.46171 0.00001
20 Stretch 12 13 1.07275 -0.00002
21 Stretch 14 15 1.23251 0.00006
22 Stretch 14 16 1.23076 -0.00001
23 Bend 1 2 3 122.60151 -0.00000
24 Bend 1 2 4 118.57805 -0.00000
25 Bend 2 4 5 118.70068 0.00001
26 Bend 2 4 12 117.69419 0.00000
27 Bend 3 2 4 118.82043 0.00001
28 Bend 4 5 6 119.17113 -0.00000
29 Bend 4 5 17 120.26136 -0.00000
30 Bend 4 12 11 115.20269 -0.00001
31 Bend 4 12 13 122.87229 0.00002
32 Bend 5 4 12 123.51695 -0.00002
33 Bend 5 6 7 113.05074 0.00001
34 Bend 5 6 8 109.54192 -0.00001
35 Bend 5 6 18 111.90189 0.00001
36 Bend 6 5 17 120.32391 0.00000
37 Bend 6 7 19 105.67132 0.00000
38 Bend 6 8 9 116.74178 -0.00002
39 Bend 6 8 11 119.09361 0.00003
40 Bend 7 6 8 112.13611 0.00001
41 Bend 7 6 18 100.12632 0.00000
42 Bend 8 6 18 109.79650 -0.00001
43 Bend 8 9 10 114.90591 -0.00001
44 Bend 8 11 12 122.90345 0.00002
45 Bend 8 11 14 121.02624 -0.00000
46 Bend 9 8 11 123.53703 -0.00001
47 Bend 9 10 20 106.49291 -0.00001
48 Bend 9 10 21 110.83710 -0.00001
49 Bend 9 10 22 110.89474 -0.00001
50 Bend 11 12 13 121.75548 -0.00002
51 Bend 11 14 15 117.82403 0.00001
52 Bend 11 14 16 119.12098 0.00000
53 Bend 12 11 14 116.05932 -0.00001
54 Bend 15 14 16 123.05164 -0.00001
55 Bend 20 10 21 109.19762 0.00000
56 Bend 20 10 22 109.56446 0.00001
57 Bend 21 10 22 109.78394 0.00001
58 Torsion 1 2 4 5 1.92792 0.00000
59 Torsion 1 2 4 12 -174.77906 -0.00000
60 Torsion 2 4 5 6 169.08757 0.00002
61 Torsion 2 4 5 17 -5.26139 0.00001
62 Torsion 2 4 12 11 167.88428 0.00000
63 Torsion 2 4 12 13 -7.45412 0.00002
64 Torsion 3 2 4 5 -178.10644 -0.00000
65 Torsion 3 2 4 12 5.18657 -0.00001
66 Torsion 4 5 6 7 -91.61779 -0.00003
67 Torsion 4 5 6 8 34.22543 -0.00002
68 Torsion 4 5 6 18 156.23344 -0.00004
69 Torsion 4 12 11 8 8.70487 0.00000
70 Torsion 4 12 11 14 -170.09846 0.00003
71 Torsion 5 4 12 11 -8.65101 -0.00001
72 Torsion 5 4 12 13 176.01059 0.00001
73 Torsion 5 6 7 19 52.76975 -0.00003
74 Torsion 5 6 8 9 154.67167 0.00001
75 Torsion 5 6 8 11 -34.08525 0.00000
76 Torsion 6 5 4 12 -14.40997 0.00002
77 Torsion 6 8 9 10 -96.37510 -0.00001
78 Torsion 6 8 11 12 14.11556 0.00001
79 Torsion 6 8 11 14 -167.13894 -0.00002
80 Torsion 7 6 5 17 82.72756 -0.00002
81 Torsion 7 6 8 9 -78.96326 0.00001
82 Torsion 7 6 8 11 92.27982 0.00001
83 Torsion 8 6 5 17 -151.42923 -0.00001
84 Torsion 8 6 7 19 -71.67044 -0.00003
85 Torsion 8 9 10 20 177.95287 -0.00002
86 Torsion 8 9 10 21 59.29187 -0.00001
87 Torsion 8 9 10 22 -62.91336 -0.00002
88 Torsion 8 11 12 13 -175.89947 -0.00001
89 Torsion 8 11 14 15 144.06768 0.00002
90 Torsion 8 11 14 16 -36.57761 0.00001
91 Torsion 9 8 6 18 31.41141 0.00001
92 Torsion 9 8 11 12 -175.27207 0.00001
93 Torsion 9 8 11 14 3.47343 -0.00002
94 Torsion 10 9 8 11 92.80875 -0.00001
95 Torsion 11 8 6 18 -157.34550 0.00001
96 Torsion 12 4 5 17 171.24107 0.00001
97 Torsion 12 11 14 15 -37.10476 -0.00001
98 Torsion 12 11 14 16 142.24995 -0.00002
99 Torsion 13 12 11 14 5.29719 0.00002
100 Torsion 17 5 6 18 -29.42121 -0.00003
101 Torsion 18 6 7 19 171.96571 -0.00002
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.73131E-07
Largest S eigenvalue : 6.11991E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.73D-07 1.53D-06 2.22D-06 5.56D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3560.8
Time prior to 1st pass: 3560.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995422042 -1.86D+03 3.50D-05 8.90D-05 3570.5
d= 0,ls=0.0,diis 2 -831.8995549795 -1.28D-05 1.28D-05 6.74D-06 3580.2
d= 0,ls=0.0,diis 3 -831.8995516788 3.30D-06 9.11D-06 3.54D-05 3590.0
d= 0,ls=0.0,diis 4 -831.8995557576 -4.08D-06 1.59D-06 7.35D-07 3599.7
d= 0,ls=0.0,diis 5 -831.8995557988 -4.12D-08 7.94D-07 3.54D-07 3609.5
Total DFT energy = -831.899555798781
One electron energy = -3196.810289205562
Coulomb energy = 1441.945972655758
Exchange-Corr. energy = -106.109361393982
Nuclear repulsion energy = 1029.074122145005
Numeric. integr. density = 112.000034541108
Total iterative time = 48.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004208D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108049D+00
MO Center= -6.4D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389610 14 N s 422 0.269593 16 O s
393 0.265697 15 O s 368 0.164174 14 N s
426 0.158555 16 O s 397 0.152248 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101958D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390572 2 N s 6 0.268229 1 O s
64 0.266907 3 O s 10 0.157572 1 O s
68 0.155916 3 O s 39 0.150505 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396729D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.436299 9 O s 242 0.275127 9 O s
393 -0.184851 15 O s 422 0.162064 16 O s
Vector 19 Occ=2.000000D+00 E=-9.305984D-01
MO Center= -8.3D-01, 3.0D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.320776 16 O s 393 0.308973 15 O s
238 0.244373 9 O s 426 -0.230381 16 O s
397 0.217636 15 O s 366 0.164183 14 N py
242 0.161966 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265941D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356992 1 O s 64 -0.358000 3 O s
10 0.264206 1 O s 68 -0.264918 3 O s
37 -0.164237 2 N py
Vector 21 Occ=2.000000D+00 E=-8.709176D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503103 7 O s 184 0.347955 7 O s
176 -0.170752 7 O s 151 0.168184 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489523D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251289 11 C s 93 0.241431 4 C s
325 0.212348 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938450D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248580 4 C s 296 -0.242552 11 C s
372 0.157881 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438587D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267352 6 C s 209 0.203756 8 C s
122 0.161350 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000043D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351546 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759020D-01
MO Center= 8.6D-02, 3.6D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286768 12 C s 364 -0.221131 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361997D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211140 5 C s 209 0.206836 8 C s
267 0.199197 10 C s 35 0.194809 2 N s
238 -0.163807 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008524D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249618 6 C s 325 0.171891 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587964D-01
MO Center= 4.7D-02, 4.3D-01, -8.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217868 16 O s 422 0.200684 16 O s
364 -0.195486 14 N s 397 0.168661 15 O s
393 0.159203 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449861D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191300 1 O s 68 0.181789 3 O s
6 0.174686 1 O s 64 0.165448 3 O s
35 -0.161919 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171279D-01
MO Center= -5.7D-01, 3.2D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272997 14 N px 361 0.179675 14 N px
220 0.175016 8 C pz 369 0.172623 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088468D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229259 2 N px 38 -0.193252 2 N pz
32 0.150480 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041502D-01
MO Center= -4.5D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142883 9 O pz 240 0.138321 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016102D-01
MO Center= 1.1D-02, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.214391 15 O s 366 0.196631 14 N py
395 -0.183841 15 O py 426 0.180926 16 O s
393 -0.178250 15 O s 425 -0.156022 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930255D-01
MO Center= 1.4D+00, 9.4D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224921 1 O s 68 -0.196253 3 O s
6 0.180091 1 O s 9 0.161928 1 O pz
37 0.157951 2 N py 64 -0.156126 3 O s
38 -0.153855 2 N pz 66 -0.153513 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815223D-01
MO Center= 3.2D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188595 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679905D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212104 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552143D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159860 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493849D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191590 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.187055D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.149669 10 C py
Vector 41 Occ=2.000000D+00 E=-3.076508D-01
MO Center= -8.6D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183839 6 C py 181 0.160644 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016582D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147387 12 C py 209 0.133677 8 C s
123 0.132750 5 C px
Vector 43 Occ=2.000000D+00 E=-2.628863D-01
MO Center= -7.9D-02, -6.2D-01, 8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166874 17 H s 125 0.155824 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441853D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243751 9 O px 243 0.213834 9 O px
235 0.168179 9 O px 268 -0.159903 10 C px
477 0.157885 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353587D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178670 7 O py 184 -0.175311 7 O s
457 0.154368 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172562D-01
MO Center= -3.5D-01, 6.9D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144641 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020945D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.225085 15 O px 398 0.203206 15 O px
425 0.176946 16 O pz 423 -0.165510 16 O px
396 0.158571 15 O pz 429 0.156090 16 O pz
390 0.155298 15 O px 427 -0.151310 16 O px
Vector 48 Occ=2.000000D+00 E=-1.975677D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244491 16 O px 372 0.237108 14 N s
427 -0.223391 16 O px 394 0.207827 15 O px
398 0.190680 15 O px 307 0.183307 11 C pz
419 -0.168391 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948686D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236955 3 O px 69 0.216621 3 O px
7 -0.202190 1 O px 11 -0.184693 1 O px
9 0.183385 1 O pz 13 0.165416 1 O pz
67 -0.165050 3 O pz 61 0.163023 3 O px
71 -0.150320 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923668D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187873 3 O pz 7 0.181780 1 O px
71 0.180055 3 O pz 11 0.163952 1 O px
43 0.164151 2 N s 65 0.161528 3 O px
396 0.155120 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795591D-01
MO Center= -7.0D-01, 2.8D-01, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.238600 16 O py 396 0.231189 15 O pz
400 0.218339 15 O pz 428 0.214745 16 O py
420 0.167170 16 O py 392 0.159788 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751735D-01
MO Center= -1.2D+00, -6.2D-01, -5.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.180878 8 C py 162 0.176177 6 C pz
183 0.175026 7 O pz 187 0.164394 7 O pz
396 0.164304 15 O pz 400 0.153680 15 O pz
241 0.150858 9 O pz
Vector 53 Occ=2.000000D+00 E=-1.716714D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261540 1 O py 67 -0.255965 3 O pz
12 0.237325 1 O py 71 -0.234828 3 O pz
4 0.182846 1 O py 131 -0.183128 5 C px
7 0.177497 1 O px 63 -0.178087 3 O pz
11 0.171574 1 O px 65 -0.162543 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441428D-01
MO Center= -1.4D+00, -1.2D+00, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.252545 7 O pz 187 0.247445 7 O pz
241 -0.199340 9 O pz 245 -0.198629 9 O pz
179 0.175942 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.310392D-01
MO Center= -1.2D-01, -5.1D-02, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180752 11 C px
Vector 56 Occ=2.000000D+00 E=-4.957475D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182388 8 C px 214 0.181486 8 C px
330 -0.182273 12 C px 326 -0.176094 12 C px
219 -0.152668 8 C py
Vector 57 Occ=0.000000D+00 E= 3.321619D-02
MO Center= 1.5D+00, 9.1D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.278998 8 C pz 40 -0.248749 2 N px
161 0.232308 6 C py 36 -0.213820 2 N px
42 0.204079 2 N pz 38 0.174131 2 N pz
162 0.167153 6 C pz 69 0.166192 3 O px
11 0.162230 1 O px 41 0.158253 2 N py
Vector 58 Occ=0.000000D+00 E= 3.636339D-02
MO Center= -4.4D-01, 5.2D-01, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.360919 14 N px 275 0.312265 10 C s
365 0.308450 14 N px 372 -0.252037 14 N s
427 -0.241195 16 O px 398 -0.238431 15 O px
271 0.228839 10 C s 499 -0.215368 22 H s
423 -0.212204 16 O px 394 -0.210199 15 O px
Vector 59 Occ=0.000000D+00 E= 8.282549D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.307325 10 C s 479 -2.062299 20 H s
220 1.762795 8 C pz 489 -1.675270 21 H s
219 1.297458 8 C py 499 -1.286751 22 H s
161 -1.141496 6 C py 459 -1.124202 18 H s
271 0.909662 10 C s 246 -0.841983 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034654D-01
MO Center= -3.2D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.822636 17 H s 133 -2.772581 5 C pz
479 -2.394770 20 H s 459 2.262138 18 H s
131 -2.172278 5 C px 275 2.007749 10 C s
102 1.794541 4 C px 161 1.778456 6 C py
217 -1.517865 8 C s 43 -1.406251 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103778D-01
MO Center= -1.3D+00, -3.4D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.987277 13 H s 161 2.843198 6 C py
459 2.423990 18 H s 335 2.320159 12 C py
479 -2.212681 20 H s 489 2.107093 21 H s
469 -1.830650 19 H s 133 -1.278241 5 C pz
449 1.198139 17 H s 131 -1.069524 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165691D-01
MO Center= -3.7D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.392323 10 C s 459 3.733017 18 H s
479 3.456593 20 H s 499 -3.418945 22 H s
219 3.014034 8 C py 352 -3.009396 13 H s
335 2.986900 12 C py 217 -2.540937 8 C s
489 -2.467926 21 H s 103 -2.015575 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280898D-01
MO Center= -4.4D-01, 1.9D-01, 2.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.361068 13 H s 335 -3.292263 12 C py
275 2.982564 10 C s 220 2.922488 8 C pz
479 2.569780 20 H s 307 -2.393592 11 C pz
449 2.326890 17 H s 489 -2.289734 21 H s
469 -2.008929 19 H s 333 -1.886412 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300253D-01
MO Center= 5.9D-01, -1.5D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.545172 17 H s 133 -5.328944 5 C pz
459 -4.748800 18 H s 131 -4.435975 5 C px
352 -4.349579 13 H s 161 -4.162107 6 C py
335 3.697272 12 C py 219 2.759964 8 C py
132 2.094038 5 C py 104 2.005801 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.378312D-01
MO Center= 2.4D-01, -9.9D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.577778 18 H s 499 3.268402 22 H s
489 -2.716324 21 H s 352 -2.345077 13 H s
161 2.291472 6 C py 335 1.658166 12 C py
278 1.167453 10 C pz 449 -1.102609 17 H s
131 0.925113 5 C px 334 0.884611 12 C px
Vector 66 Occ=0.000000D+00 E= 1.415129D-01
MO Center= -2.7D-01, -8.4D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.813256 18 H s 161 3.013272 6 C py
499 2.352307 22 H s 104 -2.256168 4 C pz
307 -1.848517 11 C pz 489 -1.725245 21 H s
479 -1.546637 20 H s 219 -1.439580 8 C py
372 -1.412915 14 N s 305 -1.380242 11 C px
Vector 67 Occ=0.000000D+00 E= 1.474175D-01
MO Center= -9.1D-02, -1.9D+00, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.958472 18 H s 219 4.800480 8 C py
43 -3.918459 2 N s 275 3.788672 10 C s
217 -3.126858 8 C s 104 3.039426 4 C pz
130 3.049915 5 C s 131 -3.023791 5 C px
277 2.974220 10 C py 372 -2.884708 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630842D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.691673 2 N s 459 -4.718338 18 H s
102 -4.474118 4 C px 104 -4.240452 4 C pz
161 -3.849209 6 C py 307 -3.541376 11 C pz
449 3.526735 17 H s 489 2.925313 21 H s
372 -2.214404 14 N s 499 -2.211567 22 H s
Vector 69 Occ=0.000000D+00 E= 1.801130D-01
MO Center= -2.5D-01, -1.8D+00, 7.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.807265 18 H s 449 -3.456560 17 H s
160 3.406896 6 C px 131 3.152492 5 C px
133 2.328608 5 C pz 372 2.171596 14 N s
307 2.126884 11 C pz 103 1.992885 4 C py
499 -1.937108 22 H s 335 -1.850854 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811251D-01
MO Center= 5.0D-02, -8.1D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.316872 6 C py 372 -3.925271 14 N s
307 -3.541959 11 C pz 479 3.498373 20 H s
489 -3.107038 21 H s 459 2.774263 18 H s
276 2.637316 10 C px 306 2.062514 11 C py
430 2.060363 16 O s 275 1.969494 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870613D-01
MO Center= -9.5D-02, 8.8D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.057755 11 C pz 372 5.877658 14 N s
217 -4.366421 8 C s 459 -4.285315 18 H s
161 -4.126581 6 C py 103 -3.727460 4 C py
352 3.615732 13 H s 304 -3.267589 11 C s
159 -2.900885 6 C s 277 2.668403 10 C py
Vector 72 Occ=0.000000D+00 E= 1.901993D-01
MO Center= -3.2D-01, -1.2D+00, 6.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.680009 10 C s 161 -5.662946 6 C py
459 -5.024926 18 H s 220 4.981484 8 C pz
219 3.925632 8 C py 278 2.700006 10 C pz
132 2.483238 5 C py 130 -2.404770 5 C s
306 -2.336520 11 C py 102 -2.194097 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979130D-01
MO Center= -7.9D-01, 5.5D-01, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.862848 2 N s 220 -4.892221 8 C pz
275 -4.571891 10 C s 307 4.146377 11 C pz
372 4.032772 14 N s 103 -2.819953 4 C py
217 -2.827414 8 C s 102 -2.744798 4 C px
72 -2.612232 3 O s 160 -2.494826 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006911D-01
MO Center= -1.1D+00, -5.5D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.209428 8 C pz 131 3.815644 5 C px
162 3.739413 6 C pz 489 3.724413 21 H s
277 3.194582 10 C py 130 -3.162792 5 C s
101 -3.108871 4 C s 372 3.064128 14 N s
430 -2.646693 16 O s 275 2.518202 10 C s
Vector 75 Occ=0.000000D+00 E= 2.009621D-01
MO Center= -4.2D-02, -2.7D+00, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.068770 10 C s 161 -7.170040 6 C py
459 -6.294619 18 H s 219 5.891110 8 C py
43 5.308348 2 N s 102 -3.778737 4 C px
220 3.493265 8 C pz 103 -3.347425 4 C py
499 -3.312361 22 H s 217 -2.842309 8 C s
Vector 76 Occ=0.000000D+00 E= 2.099328D-01
MO Center= -5.1D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.890949 6 C pz 217 6.689260 8 C s
131 4.493636 5 C px 459 -4.457993 18 H s
275 -4.067526 10 C s 306 -3.693329 11 C py
159 3.606802 6 C s 336 -2.877020 12 C pz
489 2.792184 21 H s 132 2.727174 5 C py
Vector 77 Occ=0.000000D+00 E= 2.149107D-01
MO Center= -4.9D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.347363 10 C s 372 -6.725183 14 N s
307 -6.419841 11 C pz 161 4.755746 6 C py
479 -4.751534 20 H s 220 4.677616 8 C pz
132 4.135971 5 C py 401 4.062465 15 O s
101 -3.710778 4 C s 217 3.713551 8 C s
Vector 78 Occ=0.000000D+00 E= 2.196779D-01
MO Center= -2.7D-02, -6.4D-03, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.287238 10 C s 401 -4.645843 15 O s
132 3.439177 5 C py 499 -3.385789 22 H s
334 -3.333260 12 C px 372 3.203554 14 N s
102 2.985049 4 C px 305 2.943015 11 C px
374 2.762667 14 N py 489 -2.625840 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211875D-01
MO Center= -5.6D-01, -5.1D-01, 4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.347161 14 N s 43 7.002780 2 N s
307 -6.707568 11 C pz 104 -6.580153 4 C pz
219 5.530882 8 C py 160 5.416672 6 C px
220 4.756883 8 C pz 133 3.356571 5 C pz
336 3.358879 12 C pz 479 3.372798 20 H s
Vector 80 Occ=0.000000D+00 E= 2.286785D-01
MO Center= 3.2D-01, -7.6D-01, 2.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.834245 8 C py 275 10.518185 10 C s
217 -9.810073 8 C s 131 -7.770388 5 C px
335 7.577863 12 C py 103 -6.617910 4 C py
162 -6.599025 6 C pz 305 6.339670 11 C px
133 -5.459410 5 C pz 352 -5.456222 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336896D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.116966 10 C s 217 -8.033443 8 C s
132 -7.375594 5 C py 220 -6.742953 8 C pz
131 -6.147260 5 C px 104 6.049573 4 C pz
219 5.796296 8 C py 130 5.421730 5 C s
159 -5.145970 6 C s 305 5.023681 11 C px
Vector 82 Occ=0.000000D+00 E= 2.396048D-01
MO Center= 2.3D-01, 2.7D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.634740 2 N s 220 6.042689 8 C pz
102 -5.919037 4 C px 131 5.768500 5 C px
161 4.252999 6 C py 101 -3.881181 4 C s
72 -3.846508 3 O s 104 -3.728179 4 C pz
14 -3.704307 1 O s 218 3.497990 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412388D-01
MO Center= 6.5D-02, 5.8D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.432808 12 C py 352 -8.276459 13 H s
43 6.076195 2 N s 218 5.505389 8 C px
275 -3.648881 10 C s 499 3.587663 22 H s
161 3.392576 6 C py 334 3.310272 12 C px
306 -3.265300 11 C py 305 -3.219051 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443190D-01
MO Center= -1.3D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.684040 10 C s 449 6.421645 17 H s
459 -5.733867 18 H s 217 -5.542969 8 C s
161 -4.761852 6 C py 103 -4.390574 4 C py
306 4.178112 11 C py 133 -4.032608 5 C pz
132 3.805868 5 C py 131 -3.760069 5 C px
Vector 85 Occ=0.000000D+00 E= 2.516852D-01
MO Center= -7.9D-01, -7.7D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.000530 6 C pz 160 7.193231 6 C px
130 -6.409359 5 C s 335 -5.473996 12 C py
430 5.155384 16 O s 103 5.011717 4 C py
219 -4.625068 8 C py 218 -4.558922 8 C px
217 4.515446 8 C s 131 4.423634 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525475D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.873417 5 C pz 449 -9.970198 17 H s
459 8.705940 18 H s 43 6.752401 2 N s
161 6.414667 6 C py 131 6.006058 5 C px
104 -5.903322 4 C pz 275 5.562611 10 C s
220 3.212993 8 C pz 336 2.813414 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586601D-01
MO Center= 7.3D-02, -3.9D-01, 8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.630538 6 C pz 131 10.451554 5 C px
220 9.620474 8 C pz 217 8.871826 8 C s
159 6.701481 6 C s 130 -6.585296 5 C s
104 -6.100576 4 C pz 459 -6.039232 18 H s
101 -5.978640 4 C s 103 5.937527 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678084D-01
MO Center= -3.5D-01, 7.9D-02, 5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.121960 5 C px 305 -9.461153 11 C px
102 -7.594923 4 C px 162 7.217705 6 C pz
132 6.092150 5 C py 372 -5.906354 14 N s
217 5.043567 8 C s 101 -4.338810 4 C s
219 -4.258439 8 C py 334 4.236681 12 C px
Vector 89 Occ=0.000000D+00 E= 2.683095D-01
MO Center= -4.0D-01, -8.3D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.513129 14 N s 160 8.121722 6 C px
162 7.535248 6 C pz 130 -6.271993 5 C s
218 -6.081947 8 C px 430 -5.792332 16 O s
489 -5.768418 21 H s 217 5.307037 8 C s
459 5.137810 18 H s 306 -4.724386 11 C py
Vector 90 Occ=0.000000D+00 E= 2.774110D-01
MO Center= -2.1D-01, -4.2D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.537211 6 C pz 336 -7.765311 12 C pz
131 7.572991 5 C px 217 5.742619 8 C s
307 5.047909 11 C pz 219 -4.505839 8 C py
132 4.322799 5 C py 102 -4.111264 4 C px
352 -4.008685 13 H s 103 3.833513 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828211D-01
MO Center= 2.4D-01, -1.0D+00, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.079046 5 C py 14 6.736810 1 O s
336 -5.846023 12 C pz 45 5.744583 2 N py
334 -5.593905 12 C px 46 -5.303049 2 N pz
162 4.628047 6 C pz 218 -4.590291 8 C px
104 4.566730 4 C pz 161 -4.407645 6 C py
Vector 92 Occ=0.000000D+00 E= 2.856534D-01
MO Center= -2.3D-01, -4.5D-02, 3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.953907 14 N s 220 -11.293923 8 C pz
307 10.363463 11 C pz 132 -6.334736 5 C py
217 -5.859644 8 C s 131 -5.806607 5 C px
159 -5.783162 6 C s 72 5.115554 3 O s
162 -4.951758 6 C pz 45 -4.874112 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867591D-01
MO Center= 1.8D-01, 3.2D-02, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.288585 5 C px 217 21.374950 8 C s
220 19.911883 8 C pz 132 18.790614 5 C py
104 -18.280896 4 C pz 162 18.058897 6 C pz
160 17.572626 6 C px 307 -17.069245 11 C pz
130 -15.906162 5 C s 101 -15.347043 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911986D-01
MO Center= 4.5D-01, 1.8D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.141056 2 N s 102 -8.900439 4 C px
161 -8.225903 6 C py 219 8.200888 8 C py
372 6.859036 14 N s 306 -5.995315 11 C py
103 -5.671555 4 C py 14 -5.418143 1 O s
459 -5.191874 18 H s 104 -5.099197 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.957191D-01
MO Center= -2.2D-01, 6.4D-02, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.134318 11 C pz 103 -10.875423 4 C py
161 -8.513918 6 C py 220 -8.529978 8 C pz
217 -7.874478 8 C s 372 7.863348 14 N s
219 7.725034 8 C py 45 6.782263 2 N py
72 -6.694515 3 O s 104 6.114744 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025877D-01
MO Center= 1.8D-02, -8.3D-02, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.708393 2 N s 220 -10.242840 8 C pz
372 -8.884328 14 N s 219 -8.837388 8 C py
102 -8.669315 4 C px 306 7.723509 11 C py
275 -7.444140 10 C s 14 -6.826630 1 O s
104 -6.822294 4 C pz 307 -6.592789 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.070243D-01
MO Center= -2.4D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.908513 5 C px 372 13.086406 14 N s
307 11.509788 11 C pz 162 11.085352 6 C pz
219 -8.884255 8 C py 130 -8.231356 5 C s
336 -8.230056 12 C pz 217 8.188541 8 C s
43 7.109042 2 N s 101 -6.771078 4 C s
Vector 98 Occ=0.000000D+00 E= 3.141579D-01
MO Center= 4.5D-01, -4.6D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.582633 8 C py 307 7.138651 11 C pz
372 6.905749 14 N s 161 -5.983254 6 C py
217 -5.676723 8 C s 131 -5.321661 5 C px
306 -5.207505 11 C py 275 4.872621 10 C s
159 -4.665159 6 C s 103 -4.549137 4 C py
Vector 99 Occ=0.000000D+00 E= 3.246802D-01
MO Center= 3.3D-01, 9.7D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.257412 2 N s 104 -6.204445 4 C pz
220 5.664913 8 C pz 372 -5.221260 14 N s
162 5.126902 6 C pz 102 -4.592196 4 C px
307 -4.109300 11 C pz 130 -3.845106 5 C s
97 -3.823182 4 C s 459 -3.748894 18 H s
Vector 100 Occ=0.000000D+00 E= 3.305390D-01
MO Center= -5.3D-01, -5.9D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.819272 10 C s 219 10.930661 8 C py
162 -7.461861 6 C pz 336 7.223010 12 C pz
307 -7.074359 11 C pz 43 -6.388260 2 N s
217 -6.338082 8 C s 160 -5.917393 6 C px
220 5.743588 8 C pz 130 5.640627 5 C s
Vector 101 Occ=0.000000D+00 E= 3.351609D-01
MO Center= 2.2D-01, -5.3D-01, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.906580 8 C s 219 -18.033279 8 C py
103 14.988610 4 C py 43 -13.928733 2 N s
162 13.520415 6 C pz 131 12.292669 5 C px
160 12.017853 6 C px 130 -11.070615 5 C s
372 10.576363 14 N s 161 10.186696 6 C py
Vector 102 Occ=0.000000D+00 E= 3.404130D-01
MO Center= 4.0D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.289387 8 C s 104 10.173443 4 C pz
131 -9.934422 5 C px 162 -9.005161 6 C pz
219 8.690008 8 C py 372 8.657611 14 N s
220 -7.879156 8 C pz 307 7.490468 11 C pz
132 -7.155919 5 C py 130 6.982668 5 C s
Vector 103 Occ=0.000000D+00 E= 3.454354D-01
MO Center= -5.5D-01, -6.1D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.838771 14 N s 43 6.880361 2 N s
401 -5.728093 15 O s 307 5.433470 11 C pz
304 -3.784679 11 C s 159 -3.575250 6 C s
306 -3.567216 11 C py 374 3.506967 14 N py
213 -3.472314 8 C s 132 -3.219384 5 C py
Vector 104 Occ=0.000000D+00 E= 3.534312D-01
MO Center= -4.1D-01, -3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.111703 10 C s 220 8.436409 8 C pz
307 -7.945925 11 C pz 104 -7.421069 4 C pz
43 6.279634 2 N s 336 5.615350 12 C pz
133 4.305350 5 C pz 306 3.813061 11 C py
271 3.603693 10 C s 305 -3.461091 11 C px
Vector 105 Occ=0.000000D+00 E= 3.622356D-01
MO Center= -1.5D-01, -5.5D-02, -8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.761359 8 C pz 275 13.040236 10 C s
131 10.961590 5 C px 307 -10.837187 11 C pz
132 9.980421 5 C py 101 -9.535070 4 C s
130 -8.970876 5 C s 160 8.832869 6 C px
162 8.850114 6 C pz 217 7.774642 8 C s
Vector 106 Occ=0.000000D+00 E= 3.688016D-01
MO Center= -1.3D-01, -1.7D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.443002 5 C px 217 9.767039 8 C s
372 -7.305656 14 N s 220 7.145094 8 C pz
132 6.962231 5 C py 162 6.670486 6 C pz
101 -6.460018 4 C s 307 -6.341008 11 C pz
103 6.041930 4 C py 305 -5.926360 11 C px
Vector 107 Occ=0.000000D+00 E= 3.721684D-01
MO Center= -2.3D-01, 1.0D-01, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.815396 14 N s 14 -4.069212 1 O s
46 4.039933 2 N pz 336 4.003503 12 C pz
133 3.792285 5 C pz 307 3.671865 11 C pz
45 -3.623272 2 N py 104 -3.499597 4 C pz
132 -3.258318 5 C py 72 3.190414 3 O s
Vector 108 Occ=0.000000D+00 E= 3.790988D-01
MO Center= 1.9D-01, 5.8D-02, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.018697 12 C pz 131 -6.730674 5 C px
217 -6.467373 8 C s 103 -5.945802 4 C py
334 5.787357 12 C px 374 5.019590 14 N py
219 4.905598 8 C py 101 4.807266 4 C s
307 -4.515994 11 C pz 220 -4.367782 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.812604D-01
MO Center= 5.9D-01, -2.0D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.135037 5 C px 220 13.940889 8 C pz
217 12.011432 8 C s 162 10.149627 6 C pz
132 9.887658 5 C py 306 -8.768322 11 C py
104 -8.461722 4 C pz 160 8.138781 6 C px
161 -8.024163 6 C py 101 -7.955126 4 C s
Vector 110 Occ=0.000000D+00 E= 3.852503D-01
MO Center= -4.8D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.036286 5 C px 220 9.480658 8 C pz
130 -9.196878 5 C s 162 8.853576 6 C pz
217 8.835695 8 C s 336 -8.541901 12 C pz
275 -8.345971 10 C s 160 8.221206 6 C px
218 -7.955518 8 C px 132 7.522586 5 C py
Vector 111 Occ=0.000000D+00 E= 3.923147D-01
MO Center= 5.1D-03, -3.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.695618 10 C s 217 -7.801396 8 C s
219 7.567790 8 C py 132 -7.033910 5 C py
305 5.505760 11 C px 162 -4.557721 6 C pz
159 -4.485117 6 C s 307 4.469147 11 C pz
131 -4.132375 5 C px 130 4.092115 5 C s
Vector 112 Occ=0.000000D+00 E= 3.941719D-01
MO Center= 2.1D-01, 8.4D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.984203 6 C py 219 8.546449 8 C py
130 8.319620 5 C s 220 -7.878449 8 C pz
104 7.200629 4 C pz 101 6.711162 4 C s
43 -5.475394 2 N s 162 -5.449722 6 C pz
307 5.348511 11 C pz 372 -5.125180 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967903D-01
MO Center= 2.4D-01, 3.8D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.112173 10 C s 220 9.770296 8 C pz
219 8.548407 8 C py 132 5.140991 5 C py
307 -5.025837 11 C pz 335 4.961776 12 C py
130 -4.116879 5 C s 306 -4.134192 11 C py
104 -3.797903 4 C pz 162 3.721874 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.016754D-01
MO Center= -2.2D-01, -1.3D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.270650 10 C s 220 10.469405 8 C pz
218 -9.145423 8 C px 335 -8.896831 12 C py
161 -8.091412 6 C py 130 -7.847396 5 C s
162 7.852486 6 C pz 334 -7.750311 12 C px
305 7.226821 11 C px 352 7.107950 13 H s
Vector 115 Occ=0.000000D+00 E= 4.160183D-01
MO Center= -6.6D-01, -2.4D-01, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.879070 11 C pz 220 15.785496 8 C pz
103 12.527529 4 C py 217 11.867499 8 C s
130 -10.074097 5 C s 372 -9.972684 14 N s
104 -9.771405 4 C pz 162 9.549905 6 C pz
101 -9.095353 4 C s 160 8.646385 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180818D-01
MO Center= 2.3D-01, 5.5D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.033963 10 C s 335 5.270754 12 C py
336 -5.123490 12 C pz 133 -4.796408 5 C pz
104 4.504253 4 C pz 352 -4.160207 13 H s
305 4.050211 11 C px 271 3.609077 10 C s
155 3.394797 6 C s 449 3.266519 17 H s
Vector 117 Occ=0.000000D+00 E= 4.224852D-01
MO Center= -3.0D-01, -4.7D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.613411 6 C py 459 7.683971 18 H s
307 -7.617113 11 C pz 217 -6.520275 8 C s
305 5.877987 11 C px 14 5.541732 1 O s
45 5.356457 2 N py 306 5.252320 11 C py
46 -4.840341 2 N pz 275 4.689456 10 C s
Vector 118 Occ=0.000000D+00 E= 4.238634D-01
MO Center= -7.9D-01, -7.1D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.198345 6 C py 220 7.476949 8 C pz
103 7.324441 4 C py 307 -6.485793 11 C pz
459 5.653863 18 H s 217 5.593287 8 C s
372 -5.220079 14 N s 131 5.052593 5 C px
335 -4.699550 12 C py 133 4.601806 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337260D-01
MO Center= -2.5D-01, -2.0D-01, 8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.710844 14 N py 217 7.399168 8 C s
104 -6.809309 4 C pz 133 6.331290 5 C pz
131 6.285432 5 C px 430 6.304547 16 O s
219 -6.162724 8 C py 306 -6.158602 11 C py
401 -6.133565 15 O s 449 -4.722798 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386804D-01
MO Center= 2.5D-01, -3.3D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.068910 5 C py 220 8.128866 8 C pz
217 6.349588 8 C s 162 6.148483 6 C pz
449 6.015090 17 H s 336 -5.425610 12 C pz
160 5.295546 6 C px 161 -5.130130 6 C py
126 -4.924139 5 C s 102 4.766121 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430851D-01
MO Center= -2.4D-01, 3.7D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.857374 12 C py 306 -8.310202 11 C py
219 7.702747 8 C py 46 -5.812310 2 N pz
72 -4.341330 3 O s 45 4.171668 2 N py
329 4.144045 12 C s 275 3.993313 10 C s
104 3.892465 4 C pz 14 3.749087 1 O s
Vector 122 Occ=0.000000D+00 E= 4.450908D-01
MO Center= -1.1D-01, 1.3D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.369472 6 C pz 132 10.166285 5 C py
131 8.957978 5 C px 219 -8.863559 8 C py
217 7.460714 8 C s 220 7.225494 8 C pz
130 -6.219793 5 C s 305 -5.929128 11 C px
104 -5.825060 4 C pz 101 -5.706071 4 C s
Vector 123 Occ=0.000000D+00 E= 4.512512D-01
MO Center= -1.7D-02, -3.5D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.276922 4 C pz 220 -8.510970 8 C pz
133 -7.225268 5 C pz 372 -7.147170 14 N s
219 6.976675 8 C py 374 6.754239 14 N py
336 -6.478763 12 C pz 335 5.417878 12 C py
430 5.381729 16 O s 306 -5.263588 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527395D-01
MO Center= -1.1D+00, -1.1D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.407844 10 C s 218 9.028984 8 C px
220 -6.959849 8 C pz 160 -6.734789 6 C px
375 5.848354 14 N pz 305 -5.307015 11 C px
372 -4.875775 14 N s 130 4.816975 5 C s
307 -4.758823 11 C pz 430 4.547430 16 O s
Vector 125 Occ=0.000000D+00 E= 4.587691D-01
MO Center= -1.6D+00, -7.3D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.898022 8 C pz 307 -9.734289 11 C pz
217 7.337653 8 C s 159 7.049193 6 C s
188 -4.827844 7 O s 131 4.532334 5 C px
213 4.221226 8 C s 248 -4.035025 9 O py
499 -3.996913 22 H s 132 3.923589 5 C py
Vector 126 Occ=0.000000D+00 E= 4.641725D-01
MO Center= -5.8D-01, 3.5D-02, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.547528 8 C pz 43 8.232493 2 N s
307 -7.934858 11 C pz 162 -6.044707 6 C pz
14 -5.946548 1 O s 372 -5.284267 14 N s
102 5.021064 4 C px 104 -4.582787 4 C pz
375 4.160027 14 N pz 335 4.094707 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672428D-01
MO Center= 2.6D-01, -5.6D-02, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.209612 8 C s 103 14.098555 4 C py
219 -12.892635 8 C py 131 12.067352 5 C px
162 10.353830 6 C pz 220 9.367788 8 C pz
130 -9.068667 5 C s 101 -8.070501 4 C s
159 7.872253 6 C s 45 -7.826983 2 N py
Vector 128 Occ=0.000000D+00 E= 4.743494D-01
MO Center= -7.8D-02, -3.9D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.234934 5 C px 43 10.127648 2 N s
162 8.728846 6 C pz 217 7.124865 8 C s
336 -6.995660 12 C pz 72 -5.755396 3 O s
133 5.293407 5 C pz 449 -5.296356 17 H s
219 -5.174261 8 C py 102 -4.826822 4 C px
Vector 129 Occ=0.000000D+00 E= 4.778611D-01
MO Center= -1.8D-01, -2.4D-02, -5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.484554 8 C pz 131 8.942655 5 C px
217 7.280009 8 C s 43 6.991805 2 N s
372 -6.996159 14 N s 101 -6.328236 4 C s
130 -5.544186 5 C s 375 -5.386569 14 N pz
103 5.125331 4 C py 132 4.971061 5 C py
Vector 130 Occ=0.000000D+00 E= 4.812547D-01
MO Center= 1.2D-01, 4.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.902290 8 C pz 104 -11.562157 4 C pz
131 9.806310 5 C px 372 9.227154 14 N s
307 -9.072077 11 C pz 217 8.217076 8 C s
130 -6.951162 5 C s 132 6.743746 5 C py
162 6.756434 6 C pz 101 -6.481318 4 C s
Vector 131 Occ=0.000000D+00 E= 4.864426D-01
MO Center= -7.3D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.403081 14 N s 43 8.051576 2 N s
430 -6.096275 16 O s 161 5.692090 6 C py
220 -5.317830 8 C pz 307 5.204621 11 C pz
219 -4.229569 8 C py 459 4.228603 18 H s
335 4.044667 12 C py 218 -3.940925 8 C px
Vector 132 Occ=0.000000D+00 E= 4.930083D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 16.061476 6 C px 131 15.079602 5 C px
217 14.066844 8 C s 220 12.680580 8 C pz
132 12.131764 5 C py 101 -10.708769 4 C s
133 9.962063 5 C pz 162 9.961514 6 C pz
130 -9.851864 5 C s 334 -9.623643 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993098D-01
MO Center= -7.2D-01, -2.3D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.720204 14 N s 162 -8.222015 6 C pz
220 -8.185133 8 C pz 218 7.821574 8 C px
217 -7.431828 8 C s 188 7.358342 7 O s
307 6.698094 11 C pz 401 -6.476876 15 O s
430 -6.176777 16 O s 132 -6.064225 5 C py
Vector 134 Occ=0.000000D+00 E= 5.043366D-01
MO Center= 3.7D-03, 1.1D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.137776 14 N s 43 12.914329 2 N s
217 -9.368811 8 C s 103 -8.919687 4 C py
131 -8.465212 5 C px 160 -8.330396 6 C px
72 -8.052477 3 O s 430 -6.991267 16 O s
130 6.379188 5 C s 162 -6.321563 6 C pz
center of mass
--------------
x = -0.11298093 y = -0.08039790 z = 0.03753902
moments of inertia (a.u.)
------------------
4222.737706443284 -837.325549386386 -1137.088722675960
-837.325549386386 4203.815903449919 -244.848229772863
-1137.088722675960 -244.848229772863 2945.361373681124
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.093832 7.829303 7.829303 -15.564775
1 0 1 0 -0.966225 8.951063 8.951063 -18.868350
1 0 0 1 -0.617939 -1.688608 -1.688608 2.759277
2 2 0 0 -83.648422 -416.623514 -416.623514 749.598607
2 1 1 0 -8.211011 -222.638646 -222.638646 437.066280
2 1 0 1 -9.468071 -290.328552 -290.328552 571.189032
2 0 2 0 -74.001969 -443.280068 -443.280068 812.558167
2 0 1 1 3.333019 -70.499723 -70.499723 144.332465
2 0 0 2 -90.487478 -753.597796 -753.597796 1416.708115
Line search:
step= 1.00 grad=-1.1D-06 hess= 3.5D-07 energy= -831.899556 mode=accept
new step= 1.00 predicted energy= -831.899556
--------
Step 27
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30220871 0.37713974 3.03713725
2 N 7.0000 1.88119228 0.98165610 2.04841238
3 O 8.0000 2.31448732 2.08598596 1.71023314
4 C 6.0000 0.82375337 0.36065973 1.24383270
5 C 6.0000 0.31087760 -0.85893617 1.64852566
6 C 6.0000 -0.90818390 -1.37739412 0.99866590
7 O 8.0000 -2.17282912 -0.97276977 1.70933795
8 C 6.0000 -0.91718652 -0.97724705 -0.43076950
9 O 8.0000 -1.63790596 -1.77646601 -1.29432196
10 C 6.0000 -0.86920683 -2.75478567 -1.98999904
11 C 6.0000 -0.37302686 0.24935880 -0.79236259
12 C 6.0000 0.43980416 1.00622234 0.06729788
13 H 1.0000 0.79767641 1.98008038 -0.20557725
14 N 7.0000 -0.60289694 0.81353202 -2.12103579
15 O 8.0000 -0.72897948 2.03611792 -2.21288772
16 O 8.0000 -0.65034477 0.05896385 -3.09215417
17 H 1.0000 0.74204521 -1.37746124 2.48839286
18 H 1.0000 -0.98164297 -2.46175253 1.07843972
19 H 1.0000 -2.12633792 -0.01512982 1.79767077
20 H 1.0000 -1.57089051 -3.32379478 -2.59901962
21 H 1.0000 -0.37160432 -3.43066163 -1.28745952
22 H 1.0000 -0.12791777 -2.28133941 -2.63383849
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.0741221450
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.5647749980 -18.8683498913 2.7592767769
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.73131E-07
Largest S eigenvalue : 6.11991E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.73D-07 1.53D-06 2.22D-06 5.56D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3610.0
Time prior to 1st pass: 3610.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995558281 -1.86D+03 9.86D-07 4.80D-08 3619.7
d= 0,ls=0.0,diis 2 -831.8995557999 2.82D-08 2.68D-06 2.96D-07 3629.5
Total DFT energy = -831.899555799891
One electron energy = -3196.810723850462
Coulomb energy = 1441.946311055960
Exchange-Corr. energy = -106.109265150393
Nuclear repulsion energy = 1029.074122145005
Numeric. integr. density = 112.000034540771
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004215D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565187 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.108038D+00
MO Center= -6.4D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389604 14 N s 422 0.269514 16 O s
393 0.265785 15 O s 368 0.164172 14 N s
426 0.158502 16 O s 397 0.152308 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101985D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390582 2 N s 6 0.268168 1 O s
64 0.266959 3 O s 10 0.157527 1 O s
68 0.155951 3 O s 39 0.150509 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396332D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.435770 9 O s 242 0.274775 9 O s
393 -0.185503 15 O s 422 0.162776 16 O s
Vector 19 Occ=2.000000D+00 E=-9.305799D-01
MO Center= -8.3D-01, 3.0D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.320451 16 O s 393 0.308554 15 O s
238 0.245312 9 O s 426 -0.230170 16 O s
397 0.217355 15 O s 366 0.163971 14 N py
242 0.162561 9 O s
Vector 20 Occ=2.000000D+00 E=-9.266176D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357005 1 O s 64 -0.357980 3 O s
10 0.264209 1 O s 68 -0.264906 3 O s
37 -0.164240 2 N py
Vector 21 Occ=2.000000D+00 E=-8.709179D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503108 7 O s 184 0.347956 7 O s
176 -0.170754 7 O s 151 0.168170 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489453D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251154 11 C s 93 0.241575 4 C s
325 0.212355 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938450D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248460 4 C s 296 -0.242672 11 C s
372 0.157909 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438447D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267390 6 C s 209 0.203659 8 C s
122 0.161487 5 C s
Vector 25 Occ=2.000000D+00 E=-5.999881D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351562 10 C s
Vector 26 Occ=2.000000D+00 E=-5.758980D-01
MO Center= 8.6D-02, 3.6D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286767 12 C s 364 -0.221135 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361917D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211142 5 C s 209 0.206769 8 C s
267 0.199216 10 C s 35 0.194806 2 N s
238 -0.163801 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008397D-01
MO Center= -4.7D-01, -4.1D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249596 6 C s 325 0.171898 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587890D-01
MO Center= 4.7D-02, 4.3D-01, -8.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217712 16 O s 422 0.200556 16 O s
364 -0.195439 14 N s 397 0.168709 15 O s
393 0.159233 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449917D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191185 1 O s 68 0.181853 3 O s
6 0.174587 1 O s 64 0.165499 3 O s
35 -0.161863 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171138D-01
MO Center= -5.7D-01, 3.2D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.273009 14 N px 361 0.179684 14 N px
220 0.174975 8 C pz 369 0.172633 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088730D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229334 2 N px 38 -0.193227 2 N pz
32 0.150530 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041277D-01
MO Center= -4.5D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142933 9 O pz 240 0.138359 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016146D-01
MO Center= 1.3D-02, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.214168 15 O s 366 0.196505 14 N py
395 -0.183721 15 O py 426 0.180921 16 O s
393 -0.178064 15 O s 425 -0.155933 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930343D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224981 1 O s 68 -0.195973 3 O s
6 0.180146 1 O s 9 0.161919 1 O pz
37 0.157766 2 N py 64 -0.155876 3 O s
38 -0.153918 2 N pz 66 -0.153323 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815242D-01
MO Center= 3.3D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188646 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679777D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212189 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552009D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159742 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493616D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191585 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186884D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.149678 10 C py
Vector 41 Occ=2.000000D+00 E=-3.076418D-01
MO Center= -8.6D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183797 6 C py 181 0.160665 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016528D-01
MO Center= -1.9D-01, -2.7D-01, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147438 12 C py 209 0.133682 8 C s
123 0.132694 5 C px
Vector 43 Occ=2.000000D+00 E=-2.628937D-01
MO Center= -7.9D-02, -6.2D-01, 8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166852 17 H s 125 0.155833 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441563D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243790 9 O px 243 0.213870 9 O px
235 0.168206 9 O px 268 -0.159918 10 C px
477 0.157906 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353573D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178675 7 O py 184 -0.175320 7 O s
457 0.154377 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172527D-01
MO Center= -3.5D-01, 6.9D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144674 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020869D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.225331 15 O px 398 0.203435 15 O px
425 0.176715 16 O pz 423 -0.165839 16 O px
396 0.158672 15 O pz 390 0.155467 15 O px
429 0.155856 16 O pz 427 -0.151611 16 O px
Vector 48 Occ=2.000000D+00 E=-1.975610D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244260 16 O px 372 0.236960 14 N s
427 -0.223172 16 O px 394 0.207565 15 O px
398 0.190440 15 O px 307 0.183072 11 C pz
419 -0.168231 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948857D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236969 3 O px 69 0.216634 3 O px
7 -0.202207 1 O px 11 -0.184709 1 O px
9 0.183378 1 O pz 13 0.165409 1 O pz
67 -0.165041 3 O pz 61 0.163034 3 O px
71 -0.150313 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923854D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188091 3 O pz 7 0.181451 1 O px
71 0.180244 3 O pz 11 0.163645 1 O px
43 0.164091 2 N s 65 0.161629 3 O px
396 0.155435 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795520D-01
MO Center= -6.9D-01, 2.8D-01, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.239009 16 O py 396 0.231237 15 O pz
400 0.218380 15 O pz 428 0.215131 16 O py
420 0.167456 16 O py 392 0.159819 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751619D-01
MO Center= -1.2D+00, -6.3D-01, -5.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.181156 8 C py 162 0.176381 6 C pz
183 0.175409 7 O pz 187 0.164756 7 O pz
396 0.163515 15 O pz 400 0.152934 15 O pz
241 0.151115 9 O pz
Vector 53 Occ=2.000000D+00 E=-1.716831D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261678 1 O py 67 -0.255710 3 O pz
12 0.237471 1 O py 71 -0.234578 3 O pz
4 0.182942 1 O py 131 -0.183065 5 C px
7 0.177788 1 O px 63 -0.177908 3 O pz
11 0.171842 1 O px 65 -0.162232 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441254D-01
MO Center= -1.4D+00, -1.2D+00, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.252473 7 O pz 187 0.247378 7 O pz
241 -0.199442 9 O pz 245 -0.198728 9 O pz
179 0.175892 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.310303D-01
MO Center= -1.2D-01, -5.1D-02, 9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180787 11 C px
Vector 56 Occ=2.000000D+00 E=-4.956686D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182365 8 C px 214 0.181452 8 C px
330 -0.182274 12 C px 326 -0.176082 12 C px
219 -0.152674 8 C py
Vector 57 Occ=0.000000D+00 E= 3.320035D-02
MO Center= 1.5D+00, 9.1D-01, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.278692 8 C pz 40 -0.248902 2 N px
161 0.232404 6 C py 36 -0.213962 2 N px
42 0.204219 2 N pz 38 0.174253 2 N pz
69 0.166286 3 O px 162 0.167103 6 C pz
11 0.162339 1 O px 41 0.158341 2 N py
Vector 58 Occ=0.000000D+00 E= 3.637458D-02
MO Center= -4.4D-01, 5.2D-01, -1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.361268 14 N px 275 0.312262 10 C s
365 0.308740 14 N px 372 -0.251773 14 N s
427 -0.241453 16 O px 398 -0.238599 15 O px
271 0.228868 10 C s 499 -0.215607 22 H s
423 -0.212426 16 O px 394 -0.210349 15 O px
Vector 59 Occ=0.000000D+00 E= 8.283183D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.307470 10 C s 479 -2.062160 20 H s
220 1.763051 8 C pz 489 -1.675417 21 H s
219 1.297519 8 C py 499 -1.286662 22 H s
161 -1.141779 6 C py 459 -1.124500 18 H s
271 0.909630 10 C s 246 -0.842024 9 O s
Vector 60 Occ=0.000000D+00 E= 1.034648D-01
MO Center= -3.2D-01, -2.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.822928 17 H s 133 -2.772603 5 C pz
479 -2.394064 20 H s 459 2.260786 18 H s
131 -2.172288 5 C px 275 2.008901 10 C s
102 1.794617 4 C px 161 1.777072 6 C py
217 -1.518075 8 C s 43 -1.406568 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103780D-01
MO Center= -1.3D+00, -3.4D-01, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.988665 13 H s 161 2.844143 6 C py
459 2.425769 18 H s 335 2.321562 12 C py
479 -2.212285 20 H s 489 2.106091 21 H s
469 -1.830431 19 H s 133 -1.279835 5 C pz
449 1.200338 17 H s 131 -1.071154 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165745D-01
MO Center= -3.7D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.392000 10 C s 459 3.731822 18 H s
479 3.456891 20 H s 499 -3.418046 22 H s
219 3.014594 8 C py 352 -3.010631 13 H s
335 2.987923 12 C py 217 -2.540934 8 C s
489 -2.468917 21 H s 103 -2.016119 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280884D-01
MO Center= -4.4D-01, 1.9D-01, 2.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.363790 13 H s 335 -3.294222 12 C py
275 2.983400 10 C s 220 2.922900 8 C pz
479 2.570343 20 H s 307 -2.394370 11 C pz
449 2.321749 17 H s 489 -2.289252 21 H s
469 -2.008908 19 H s 333 -1.886994 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300251D-01
MO Center= 5.9D-01, -1.5D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.546110 17 H s 133 -5.329399 5 C pz
459 -4.749984 18 H s 131 -4.435849 5 C px
352 -4.346259 13 H s 161 -4.162467 6 C py
335 3.694432 12 C py 219 2.759616 8 C py
132 2.094503 5 C py 104 2.006199 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.378405D-01
MO Center= 2.4D-01, -1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.582975 18 H s 499 3.271112 22 H s
489 -2.718918 21 H s 352 -2.344080 13 H s
161 2.295683 6 C py 335 1.656518 12 C py
278 1.167920 10 C pz 449 -1.104534 17 H s
131 0.927071 5 C px 334 0.885103 12 C px
Vector 66 Occ=0.000000D+00 E= 1.415234D-01
MO Center= -2.7D-01, -8.4D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.810885 18 H s 161 3.011787 6 C py
499 2.349311 22 H s 104 -2.257160 4 C pz
307 -1.848559 11 C pz 489 -1.723770 21 H s
479 -1.546693 20 H s 219 -1.442093 8 C py
372 -1.412804 14 N s 305 -1.381409 11 C px
Vector 67 Occ=0.000000D+00 E= 1.474234D-01
MO Center= -9.1D-02, -1.9D+00, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.954314 18 H s 219 4.799749 8 C py
43 -3.919359 2 N s 275 3.790490 10 C s
217 -3.127030 8 C s 104 3.038866 4 C pz
130 3.050030 5 C s 131 -3.023139 5 C px
277 2.974343 10 C py 372 -2.885809 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630822D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.690549 2 N s 459 -4.720107 18 H s
102 -4.473908 4 C px 104 -4.239679 4 C pz
161 -3.850352 6 C py 307 -3.541541 11 C pz
449 3.527541 17 H s 489 2.925111 21 H s
372 -2.214958 14 N s 499 -2.211937 22 H s
Vector 69 Occ=0.000000D+00 E= 1.801158D-01
MO Center= -2.5D-01, -1.8D+00, 8.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.809624 18 H s 449 -3.455578 17 H s
160 3.406367 6 C px 131 3.152393 5 C px
133 2.327916 5 C pz 372 2.167382 14 N s
307 2.123713 11 C pz 103 1.993197 4 C py
499 -1.937832 22 H s 335 -1.851851 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811289D-01
MO Center= 4.9D-02, -8.1D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.316009 6 C py 372 -3.924464 14 N s
307 -3.541269 11 C pz 479 3.496479 20 H s
489 -3.104754 21 H s 459 2.770636 18 H s
276 2.635624 10 C px 306 2.062357 11 C py
430 2.059616 16 O s 275 1.968423 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870619D-01
MO Center= -9.5D-02, 8.8D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.058016 11 C pz 372 5.878125 14 N s
217 -4.367071 8 C s 459 -4.284396 18 H s
161 -4.126745 6 C py 103 -3.727146 4 C py
352 3.614427 13 H s 304 -3.267237 11 C s
159 -2.900997 6 C s 277 2.669364 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902024D-01
MO Center= -3.2D-01, -1.2D+00, 6.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.678876 10 C s 161 -5.663136 6 C py
459 -5.026340 18 H s 220 4.980114 8 C pz
219 3.926068 8 C py 278 2.700577 10 C pz
132 2.482441 5 C py 130 -2.403965 5 C s
306 -2.337168 11 C py 102 -2.193963 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979106D-01
MO Center= -7.9D-01, 5.5D-01, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.867985 2 N s 220 -4.886629 8 C pz
275 -4.562861 10 C s 307 4.143795 11 C pz
372 4.032209 14 N s 103 -2.821232 4 C py
217 -2.827685 8 C s 102 -2.746554 4 C px
72 -2.614172 3 O s 160 -2.494721 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006982D-01
MO Center= -1.1D+00, -5.6D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.198701 8 C pz 131 3.815927 5 C px
162 3.750147 6 C pz 489 3.734503 21 H s
130 -3.174783 5 C s 277 3.187732 10 C py
101 -3.117037 4 C s 372 3.068149 14 N s
430 -2.646263 16 O s 275 2.463006 10 C s
Vector 75 Occ=0.000000D+00 E= 2.009663D-01
MO Center= -4.0D-02, -2.7D+00, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.077365 10 C s 161 -7.169995 6 C py
459 -6.300576 18 H s 219 5.894960 8 C py
43 5.304358 2 N s 102 -3.777131 4 C px
220 3.528864 8 C pz 103 -3.336023 4 C py
499 -3.319734 22 H s 217 -2.829404 8 C s
Vector 76 Occ=0.000000D+00 E= 2.099318D-01
MO Center= -5.1D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.889058 6 C pz 217 6.687605 8 C s
131 4.491682 5 C px 459 -4.456550 18 H s
275 -4.070966 10 C s 306 -3.691943 11 C py
159 3.605704 6 C s 336 -2.875496 12 C pz
489 2.792464 21 H s 132 2.724878 5 C py
Vector 77 Occ=0.000000D+00 E= 2.149169D-01
MO Center= -4.9D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.349055 10 C s 372 -6.728513 14 N s
307 -6.420815 11 C pz 161 4.752764 6 C py
479 -4.751161 20 H s 220 4.678007 8 C pz
132 4.136222 5 C py 401 4.065173 15 O s
101 -3.709507 4 C s 217 3.711525 8 C s
Vector 78 Occ=0.000000D+00 E= 2.196779D-01
MO Center= -2.7D-02, -6.3D-03, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.287207 10 C s 401 -4.647476 15 O s
132 3.438748 5 C py 499 -3.386676 22 H s
334 -3.334552 12 C px 372 3.210622 14 N s
102 2.986229 4 C px 305 2.942573 11 C px
374 2.761831 14 N py 489 -2.621682 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211873D-01
MO Center= -5.6D-01, -5.1D-01, 4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.342752 14 N s 43 6.997208 2 N s
307 -6.709495 11 C pz 104 -6.577783 4 C pz
219 5.530092 8 C py 160 5.419207 6 C px
220 4.758441 8 C pz 479 3.375416 20 H s
133 3.354005 5 C pz 336 3.359288 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286800D-01
MO Center= 3.2D-01, -7.6D-01, 2.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.831923 8 C py 275 10.511003 10 C s
217 -9.804863 8 C s 131 -7.765999 5 C px
335 7.579821 12 C py 103 -6.616887 4 C py
162 -6.596841 6 C pz 305 6.336209 11 C px
133 -5.457014 5 C pz 352 -5.458286 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336927D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.124310 10 C s 217 -8.039755 8 C s
132 -7.377798 5 C py 220 -6.740390 8 C pz
131 -6.150485 5 C px 104 6.051666 4 C pz
219 5.803806 8 C py 130 5.423395 5 C s
159 -5.148378 6 C s 305 5.027784 11 C px
Vector 82 Occ=0.000000D+00 E= 2.396070D-01
MO Center= 2.3D-01, 2.7D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.630429 2 N s 220 6.051643 8 C pz
102 -5.919128 4 C px 131 5.773328 5 C px
161 4.247915 6 C py 101 -3.886858 4 C s
72 -3.844118 3 O s 104 -3.731933 4 C pz
14 -3.703448 1 O s 218 3.493157 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412381D-01
MO Center= 6.5D-02, 5.8D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.431037 12 C py 352 -8.274694 13 H s
43 6.086245 2 N s 218 5.510291 8 C px
275 -3.643948 10 C s 499 3.585966 22 H s
161 3.394921 6 C py 334 3.311063 12 C px
306 -3.262347 11 C py 305 -3.222895 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443208D-01
MO Center= -1.3D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.688765 10 C s 449 6.425591 17 H s
459 -5.737285 18 H s 217 -5.551383 8 C s
161 -4.768107 6 C py 103 -4.393275 4 C py
306 4.181016 11 C py 133 -4.037532 5 C pz
132 3.803367 5 C py 131 -3.769162 5 C px
Vector 85 Occ=0.000000D+00 E= 2.516892D-01
MO Center= -7.9D-01, -7.7D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.991751 6 C pz 160 7.194963 6 C px
130 -6.403940 5 C s 335 -5.471168 12 C py
430 5.156229 16 O s 103 5.004808 4 C py
219 -4.622807 8 C py 218 -4.559376 8 C px
217 4.508446 8 C s 131 4.425752 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525485D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.870332 5 C pz 449 -9.964300 17 H s
459 8.704618 18 H s 43 6.751131 2 N s
161 6.409646 6 C py 131 5.993193 5 C px
104 -5.898788 4 C pz 275 5.565389 10 C s
220 3.209711 8 C pz 336 2.819221 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586588D-01
MO Center= 7.3D-02, -3.9D-01, 8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.632440 6 C pz 131 10.453684 5 C px
220 9.623319 8 C pz 217 8.872530 8 C s
159 6.701072 6 C s 130 -6.587508 5 C s
104 -6.103586 4 C pz 459 -6.035249 18 H s
101 -5.980774 4 C s 103 5.938657 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678085D-01
MO Center= -3.5D-01, 7.9D-02, 5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.131390 5 C px 305 -9.460183 11 C px
102 -7.591748 4 C px 162 7.234780 6 C pz
132 6.100799 5 C py 372 -5.893376 14 N s
217 5.056015 8 C s 101 -4.348553 4 C s
219 -4.267313 8 C py 334 4.230869 12 C px
Vector 89 Occ=0.000000D+00 E= 2.683127D-01
MO Center= -4.0D-01, -8.3D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.524122 14 N s 160 8.115460 6 C px
162 7.517295 6 C pz 130 -6.260707 5 C s
218 -6.087118 8 C px 430 -5.792843 16 O s
489 -5.765653 21 H s 217 5.293607 8 C s
459 5.136239 18 H s 306 -4.722582 11 C py
Vector 90 Occ=0.000000D+00 E= 2.774198D-01
MO Center= -2.1D-01, -4.2D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.540144 6 C pz 336 -7.768374 12 C pz
131 7.577435 5 C px 217 5.744973 8 C s
307 5.047221 11 C pz 219 -4.508494 8 C py
132 4.325852 5 C py 102 -4.111634 4 C px
352 -4.006782 13 H s 103 3.833225 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828286D-01
MO Center= 2.4D-01, -1.0D+00, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.096796 5 C py 14 6.741828 1 O s
336 -5.849194 12 C pz 45 5.749825 2 N py
334 -5.604577 12 C px 46 -5.306602 2 N pz
162 4.643486 6 C pz 218 -4.600121 8 C px
104 4.555001 4 C pz 161 -4.401831 6 C py
Vector 92 Occ=0.000000D+00 E= 2.856543D-01
MO Center= -2.3D-01, -4.4D-02, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.932033 14 N s 220 -11.253154 8 C pz
307 10.329356 11 C pz 132 -6.296710 5 C py
217 -5.810727 8 C s 131 -5.759869 5 C px
159 -5.759241 6 C s 72 5.108812 3 O s
162 -4.908229 6 C pz 45 -4.869157 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867591D-01
MO Center= 1.8D-01, 3.1D-02, 4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.298930 5 C px 217 21.385461 8 C s
220 19.933894 8 C pz 132 18.796834 5 C py
104 -18.289062 4 C pz 162 18.066586 6 C pz
160 17.578776 6 C px 307 -17.091043 11 C pz
130 -15.908856 5 C s 101 -15.354529 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911912D-01
MO Center= 4.5D-01, 1.8D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.140101 2 N s 102 -8.900911 4 C px
161 -8.235112 6 C py 219 8.201632 8 C py
372 6.876090 14 N s 306 -5.996997 11 C py
103 -5.676116 4 C py 14 -5.413824 1 O s
459 -5.196475 18 H s 104 -5.092582 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.957235D-01
MO Center= -2.2D-01, 6.4D-02, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.132475 11 C pz 103 -10.870160 4 C py
161 -8.508945 6 C py 220 -8.530647 8 C pz
217 -7.871041 8 C s 372 7.860097 14 N s
219 7.717180 8 C py 45 6.780875 2 N py
72 -6.692479 3 O s 104 6.111794 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025898D-01
MO Center= 1.8D-02, -8.3D-02, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.706882 2 N s 220 -10.240498 8 C pz
372 -8.887848 14 N s 219 -8.834994 8 C py
102 -8.668795 4 C px 306 7.724332 11 C py
275 -7.442204 10 C s 14 -6.827117 1 O s
104 -6.823077 4 C pz 307 -6.597783 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.070288D-01
MO Center= -2.4D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.907994 5 C px 372 13.084499 14 N s
307 11.507058 11 C pz 162 11.086663 6 C pz
219 -8.891645 8 C py 130 -8.232467 5 C s
217 8.190870 8 C s 336 -8.228823 12 C pz
43 7.106303 2 N s 101 -6.771945 4 C s
Vector 98 Occ=0.000000D+00 E= 3.141601D-01
MO Center= 4.5D-01, -4.6D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.582187 8 C py 307 7.140436 11 C pz
372 6.905703 14 N s 161 -5.984996 6 C py
217 -5.677274 8 C s 131 -5.321488 5 C px
306 -5.207030 11 C py 275 4.872086 10 C s
159 -4.665330 6 C s 103 -4.551451 4 C py
Vector 99 Occ=0.000000D+00 E= 3.246770D-01
MO Center= 3.3D-01, 9.7D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.263136 2 N s 104 -6.201673 4 C pz
220 5.658636 8 C pz 372 -5.219035 14 N s
162 5.124432 6 C pz 102 -4.593791 4 C px
307 -4.104763 11 C pz 97 -3.824377 4 C s
130 -3.842607 5 C s 459 -3.748189 18 H s
Vector 100 Occ=0.000000D+00 E= 3.305426D-01
MO Center= -5.3D-01, -5.9D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.815606 10 C s 219 10.917506 8 C py
162 -7.449258 6 C pz 336 7.215921 12 C pz
307 -7.068357 11 C pz 43 -6.393981 2 N s
217 -6.323391 8 C s 160 -5.907960 6 C px
220 5.750097 8 C pz 130 5.630864 5 C s
Vector 101 Occ=0.000000D+00 E= 3.351614D-01
MO Center= 2.2D-01, -5.3D-01, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.910395 8 C s 219 -18.039850 8 C py
103 14.988141 4 C py 43 -13.924724 2 N s
162 13.525537 6 C pz 131 12.294457 5 C px
160 12.023022 6 C px 130 -11.072284 5 C s
372 10.571713 14 N s 161 10.187625 6 C py
Vector 102 Occ=0.000000D+00 E= 3.404136D-01
MO Center= 4.0D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.290336 8 C s 104 10.180089 4 C pz
131 -9.936910 5 C px 162 -9.006674 6 C pz
219 8.692137 8 C py 372 8.655542 14 N s
220 -7.885664 8 C pz 307 7.494688 11 C pz
132 -7.158571 5 C py 130 6.985901 5 C s
Vector 103 Occ=0.000000D+00 E= 3.454426D-01
MO Center= -5.5D-01, -6.1D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.843165 14 N s 43 6.877121 2 N s
401 -5.727108 15 O s 307 5.431032 11 C pz
304 -3.784015 11 C s 159 -3.572308 6 C s
306 -3.566519 11 C py 374 3.504431 14 N py
213 -3.471276 8 C s 132 -3.215318 5 C py
Vector 104 Occ=0.000000D+00 E= 3.534374D-01
MO Center= -4.1D-01, -3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.106799 10 C s 220 8.424871 8 C pz
307 -7.941511 11 C pz 104 -7.413765 4 C pz
43 6.270762 2 N s 336 5.615444 12 C pz
133 4.304576 5 C pz 306 3.816247 11 C py
271 3.604572 10 C s 305 -3.462202 11 C px
Vector 105 Occ=0.000000D+00 E= 3.622424D-01
MO Center= -1.5D-01, -5.5D-02, -8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.763078 8 C pz 275 13.045587 10 C s
131 10.960252 5 C px 307 -10.836791 11 C pz
132 9.979045 5 C py 101 -9.534823 4 C s
130 -8.969758 5 C s 160 8.831390 6 C px
162 8.846834 6 C pz 217 7.772331 8 C s
Vector 106 Occ=0.000000D+00 E= 3.688069D-01
MO Center= -1.3D-01, -1.7D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.444051 5 C px 217 9.768253 8 C s
372 -7.310115 14 N s 220 7.146257 8 C pz
132 6.964674 5 C py 162 6.670854 6 C pz
101 -6.459516 4 C s 307 -6.341952 11 C pz
103 6.040611 4 C py 305 -5.925801 11 C px
Vector 107 Occ=0.000000D+00 E= 3.721713D-01
MO Center= -2.3D-01, 1.1D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.816248 14 N s 14 -4.068756 1 O s
46 4.038710 2 N pz 336 3.998035 12 C pz
133 3.790128 5 C pz 307 3.678491 11 C pz
45 -3.623283 2 N py 104 -3.493729 4 C pz
132 -3.262663 5 C py 72 3.190399 3 O s
Vector 108 Occ=0.000000D+00 E= 3.791021D-01
MO Center= 1.9D-01, 5.8D-02, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.020196 12 C pz 131 -6.753404 5 C px
217 -6.484683 8 C s 103 -5.950550 4 C py
334 5.789092 12 C px 374 5.011828 14 N py
219 4.900307 8 C py 101 4.816242 4 C s
307 -4.511981 11 C pz 220 -4.383836 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.812603D-01
MO Center= 5.9D-01, -2.0D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.115724 5 C px 220 13.925820 8 C pz
217 11.991264 8 C s 162 10.134987 6 C pz
132 9.879031 5 C py 306 -8.764149 11 C py
104 -8.463364 4 C pz 160 8.129664 6 C px
161 -8.024691 6 C py 101 -7.941482 4 C s
Vector 110 Occ=0.000000D+00 E= 3.852549D-01
MO Center= -4.8D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.047932 5 C px 220 9.494265 8 C pz
130 -9.203894 5 C s 162 8.861901 6 C pz
217 8.844185 8 C s 336 -8.543487 12 C pz
275 -8.338235 10 C s 160 8.228726 6 C px
218 -7.960763 8 C px 132 7.531015 5 C py
Vector 111 Occ=0.000000D+00 E= 3.923155D-01
MO Center= 6.2D-03, -3.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.679920 10 C s 217 -7.802490 8 C s
219 7.555287 8 C py 132 -7.041986 5 C py
305 5.495850 11 C px 162 -4.563668 6 C pz
159 -4.486825 6 C s 307 4.466217 11 C pz
131 -4.139001 5 C px 130 4.093402 5 C s
Vector 112 Occ=0.000000D+00 E= 3.941744D-01
MO Center= 2.1D-01, 8.4D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.977959 6 C py 219 8.560464 8 C py
130 8.332923 5 C s 220 -7.892772 8 C pz
104 7.205715 4 C pz 101 6.722013 4 C s
43 -5.480443 2 N s 162 -5.463281 6 C pz
307 5.354262 11 C pz 372 -5.121519 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967907D-01
MO Center= 2.4D-01, 3.8D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.114069 10 C s 220 9.773526 8 C pz
219 8.547074 8 C py 132 5.142769 5 C py
307 -5.030084 11 C pz 335 4.964620 12 C py
130 -4.118531 5 C s 306 -4.134001 11 C py
104 -3.802572 4 C pz 162 3.722442 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.016852D-01
MO Center= -2.2D-01, -1.3D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.280086 10 C s 220 10.460451 8 C pz
218 -9.145255 8 C px 335 -8.895697 12 C py
161 -8.091243 6 C py 130 -7.838898 5 C s
162 7.845219 6 C pz 334 -7.747625 12 C px
305 7.231357 11 C px 352 7.106534 13 H s
Vector 115 Occ=0.000000D+00 E= 4.160205D-01
MO Center= -6.5D-01, -2.4D-01, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.881924 11 C pz 220 15.785765 8 C pz
103 12.529757 4 C py 217 11.869369 8 C s
130 -10.074004 5 C s 372 -9.972304 14 N s
104 -9.779135 4 C pz 162 9.549551 6 C pz
101 -9.096468 4 C s 160 8.644565 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180810D-01
MO Center= 2.3D-01, 5.5D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.038175 10 C s 335 5.259880 12 C py
336 -5.121614 12 C pz 133 -4.792417 5 C pz
104 4.494823 4 C pz 352 -4.154630 13 H s
305 4.047943 11 C px 271 3.610259 10 C s
155 3.395525 6 C s 220 3.260441 8 C pz
Vector 117 Occ=0.000000D+00 E= 4.224876D-01
MO Center= -3.0D-01, -4.7D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.590704 6 C py 459 7.669163 18 H s
307 -7.597920 11 C pz 217 -6.537241 8 C s
305 5.881902 11 C px 14 5.549803 1 O s
45 5.368328 2 N py 306 5.252205 11 C py
46 -4.842626 2 N pz 275 4.702524 10 C s
Vector 118 Occ=0.000000D+00 E= 4.238712D-01
MO Center= -8.0D-01, -7.1D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.228328 6 C py 220 7.480911 8 C pz
103 7.311499 4 C py 307 -6.505296 11 C pz
459 5.675981 18 H s 217 5.570939 8 C s
372 -5.224675 14 N s 131 5.043314 5 C px
335 -4.700439 12 C py 133 4.601607 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337277D-01
MO Center= -2.5D-01, -2.0D-01, 8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.712296 14 N py 217 7.392268 8 C s
104 -6.807824 4 C pz 133 6.335025 5 C pz
131 6.282098 5 C px 430 6.306374 16 O s
219 -6.158576 8 C py 306 -6.156533 11 C py
401 -6.133280 15 O s 449 -4.727214 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386800D-01
MO Center= 2.4D-01, -3.3D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.067645 5 C py 220 8.129103 8 C pz
217 6.354948 8 C s 162 6.150910 6 C pz
449 6.011382 17 H s 336 -5.423065 12 C pz
160 5.295983 6 C px 161 -5.126963 6 C py
126 -4.922435 5 C s 102 4.764444 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430841D-01
MO Center= -2.4D-01, 3.7D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.858130 12 C py 306 -8.307696 11 C py
219 7.708011 8 C py 46 -5.810300 2 N pz
72 -4.337601 3 O s 45 4.168342 2 N py
329 4.143154 12 C s 275 3.994876 10 C s
104 3.898272 4 C pz 14 3.748388 1 O s
Vector 122 Occ=0.000000D+00 E= 4.450952D-01
MO Center= -1.1D-01, 1.3D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.367402 6 C pz 132 10.164031 5 C py
131 8.952099 5 C px 219 -8.851659 8 C py
217 7.457882 8 C s 220 7.219054 8 C pz
130 -6.215354 5 C s 305 -5.925654 11 C px
104 -5.814924 4 C pz 101 -5.703455 4 C s
Vector 123 Occ=0.000000D+00 E= 4.512542D-01
MO Center= -1.8D-02, -3.5D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.274586 4 C pz 220 -8.517236 8 C pz
133 -7.220198 5 C pz 372 -7.153665 14 N s
219 6.976309 8 C py 374 6.760898 14 N py
336 -6.476392 12 C pz 335 5.419950 12 C py
430 5.388160 16 O s 306 -5.265698 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527456D-01
MO Center= -1.1D+00, -1.1D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.406107 10 C s 218 9.026893 8 C px
220 -6.947409 8 C pz 160 -6.730011 6 C px
375 5.849855 14 N pz 305 -5.310566 11 C px
372 -4.868173 14 N s 130 4.812138 5 C s
307 -4.765587 11 C pz 430 4.541297 16 O s
Vector 125 Occ=0.000000D+00 E= 4.587787D-01
MO Center= -1.6D+00, -7.3D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.899366 8 C pz 307 -9.734057 11 C pz
217 7.340058 8 C s 159 7.050057 6 C s
188 -4.828389 7 O s 131 4.534096 5 C px
213 4.219575 8 C s 248 -4.035603 9 O py
499 -3.996792 22 H s 132 3.922628 5 C py
Vector 126 Occ=0.000000D+00 E= 4.641737D-01
MO Center= -5.8D-01, 3.5D-02, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.540658 8 C pz 43 8.229791 2 N s
307 -7.930359 11 C pz 162 -6.051054 6 C pz
14 -5.945329 1 O s 372 -5.279283 14 N s
102 5.022390 4 C px 104 -4.580047 4 C pz
375 4.159825 14 N pz 335 4.095319 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672413D-01
MO Center= 2.7D-01, -5.6D-02, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.209141 8 C s 103 14.097906 4 C py
219 -12.893409 8 C py 131 12.065649 5 C px
162 10.352014 6 C pz 220 9.367047 8 C pz
130 -9.070352 5 C s 101 -8.071113 4 C s
159 7.870507 6 C s 45 -7.825596 2 N py
Vector 128 Occ=0.000000D+00 E= 4.743520D-01
MO Center= -7.8D-02, -3.9D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.238707 5 C px 43 10.133355 2 N s
162 8.732448 6 C pz 217 7.129739 8 C s
336 -6.990395 12 C pz 72 -5.756644 3 O s
133 5.297208 5 C pz 449 -5.297473 17 H s
219 -5.177487 8 C py 102 -4.826818 4 C px
Vector 129 Occ=0.000000D+00 E= 4.778651D-01
MO Center= -1.8D-01, -2.3D-02, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.459986 8 C pz 131 8.923997 5 C px
217 7.267634 8 C s 43 6.993138 2 N s
372 -7.006208 14 N s 101 -6.317851 4 C s
130 -5.533455 5 C s 375 -5.391800 14 N pz
103 5.116716 4 C py 132 4.961665 5 C py
Vector 130 Occ=0.000000D+00 E= 4.812556D-01
MO Center= 1.2D-01, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.928067 8 C pz 104 -11.570135 4 C pz
131 9.823276 5 C px 372 9.208470 14 N s
307 -9.080241 11 C pz 217 8.232222 8 C s
130 -6.962435 5 C s 132 6.750447 5 C py
162 6.752264 6 C pz 101 -6.494066 4 C s
Vector 131 Occ=0.000000D+00 E= 4.864456D-01
MO Center= -7.5D-02, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.418995 14 N s 43 8.045498 2 N s
430 -6.094527 16 O s 161 5.695727 6 C py
220 -5.309674 8 C pz 307 5.193275 11 C pz
219 -4.237096 8 C py 459 4.229952 18 H s
335 4.042389 12 C py 218 -3.952366 8 C px
Vector 132 Occ=0.000000D+00 E= 4.930064D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 16.064136 6 C px 131 15.080017 5 C px
217 14.068504 8 C s 220 12.686308 8 C pz
132 12.134441 5 C py 101 -10.709702 4 C s
133 9.960434 5 C pz 162 9.962593 6 C pz
130 -9.852863 5 C s 334 -9.624021 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993204D-01
MO Center= -7.2D-01, -2.3D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.734727 14 N s 162 -8.218750 6 C pz
220 -8.184867 8 C pz 218 7.814519 8 C px
217 -7.428612 8 C s 188 7.358440 7 O s
307 6.706774 11 C pz 401 -6.484012 15 O s
430 -6.180797 16 O s 132 -6.060275 5 C py
Vector 134 Occ=0.000000D+00 E= 5.043433D-01
MO Center= 3.8D-03, 1.1D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.127455 14 N s 43 12.916020 2 N s
217 -9.365495 8 C s 103 -8.918784 4 C py
131 -8.460966 5 C px 160 -8.326241 6 C px
72 -8.054808 3 O s 430 -6.984407 16 O s
130 6.376749 5 C s 162 -6.317565 6 C pz
center of mass
--------------
x = -0.11298093 y = -0.08039790 z = 0.03753902
moments of inertia (a.u.)
------------------
4222.737706443284 -837.325549386386 -1137.088722675960
-837.325549386386 4203.815903449919 -244.848229772863
-1137.088722675960 -244.848229772863 2945.361373681124
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.092771 7.828773 7.828773 -15.564775
1 0 1 0 -0.968196 8.950077 8.950077 -18.868350
1 0 0 1 -0.619486 -1.689381 -1.689381 2.759277
2 2 0 0 -83.648361 -416.623484 -416.623484 749.598607
2 1 1 0 -8.211156 -222.638718 -222.638718 437.066280
2 1 0 1 -9.466188 -290.327610 -290.327610 571.189032
2 0 2 0 -74.010017 -443.284092 -443.284092 812.558167
2 0 1 1 3.337022 -70.497722 -70.497722 144.332465
2 0 0 2 -90.485347 -753.596731 -753.596731 1416.708115
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.350544 0.712691 5.739357 -0.000036 0.000046 -0.000075
2 N 3.554938 1.855061 3.870938 0.000026 -0.000049 0.000095
3 O 4.373747 3.941942 3.231872 -0.000012 -0.000016 -0.000003
4 C 1.556668 0.681548 2.350503 0.000099 -0.000061 -0.000067
5 C 0.587473 -1.623154 3.115262 0.000046 0.000007 0.000039
6 C -1.716219 -2.602897 1.887205 -0.000100 0.000019 0.000139
7 O -4.106052 -1.838268 3.230180 -0.000041 -0.000054 -0.000055
8 C -1.733231 -1.846729 -0.814036 0.000087 -0.000038 -0.000024
9 O -3.095193 -3.357034 -2.445914 -0.000083 -0.000024 -0.000022
10 C -1.642563 -5.205790 -3.760553 -0.000022 -0.000028 -0.000027
11 C -0.704919 0.471220 -1.497348 -0.000140 0.000043 -0.000010
12 C 0.831109 1.901485 0.127175 -0.000012 0.000084 0.000063
13 H 1.507390 3.741809 -0.388485 0.000036 -0.000022 -0.000022
14 N -1.139310 1.537353 -4.008176 0.000045 0.000120 -0.000055
15 O -1.377571 3.847705 -4.181751 0.000013 -0.000092 0.000026
16 O -1.228973 0.111426 -5.843324 0.000001 -0.000023 -0.000008
17 H 1.402262 -2.603024 4.702381 -0.000063 0.000063 0.000027
18 H -1.855036 -4.652038 2.037956 0.000068 -0.000011 -0.000087
19 H -4.018196 -0.028591 3.397105 0.000045 0.000014 0.000057
20 H -2.968553 -6.281061 -4.911435 -0.000006 0.000014 0.000005
21 H -0.702230 -6.483010 -2.432946 0.000038 0.000009 0.000014
22 H -0.241730 -4.311106 -4.977233 0.000012 0.000001 -0.000010
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 17.12 |
----------------------------------------
| WALL | 0.01 | 19.74 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -831.89955580 -7.2D-07 0.00010 0.00002 0.00195 0.00824 3817.4
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 1.23299 -0.00010
2 Stretch 2 3 1.23355 -0.00002
3 Stretch 2 4 1.46668 -0.00001
4 Stretch 4 5 1.38356 0.00001
5 Stretch 4 12 1.39585 0.00003
6 Stretch 5 6 1.47554 0.00004
7 Stretch 5 17 1.07710 -0.00003
8 Stretch 6 7 1.50602 -0.00001
9 Stretch 6 8 1.48441 0.00006
10 Stretch 6 18 1.08977 -0.00000
11 Stretch 7 19 0.96283 0.00002
12 Stretch 8 9 1.37982 0.00007
13 Stretch 8 11 1.38976 0.00004
14 Stretch 9 10 1.42547 0.00002
15 Stretch 10 20 1.08951 -0.00001
16 Stretch 10 21 1.09452 0.00002
17 Stretch 10 22 1.09004 0.00001
18 Stretch 11 12 1.40448 0.00007
19 Stretch 11 14 1.46168 0.00003
20 Stretch 12 13 1.07282 -0.00000
21 Stretch 14 15 1.23250 -0.00010
22 Stretch 14 16 1.23073 0.00002
23 Bend 1 2 3 122.60344 0.00001
24 Bend 1 2 4 118.58676 0.00000
25 Bend 2 4 5 118.68719 -0.00002
26 Bend 2 4 12 117.70215 0.00000
27 Bend 3 2 4 118.80979 -0.00001
28 Bend 4 5 6 119.15428 0.00001
29 Bend 4 5 17 120.26793 -0.00001
30 Bend 4 12 11 115.20609 -0.00000
31 Bend 4 12 13 122.85124 0.00000
32 Bend 5 4 12 123.52202 0.00002
33 Bend 5 6 7 113.04985 -0.00001
34 Bend 5 6 8 109.53622 0.00000
35 Bend 5 6 18 111.90536 0.00001
36 Bend 6 5 17 120.33051 -0.00001
37 Bend 6 7 19 105.66239 -0.00001
38 Bend 6 8 9 116.72405 -0.00002
39 Bend 6 8 11 119.08415 -0.00000
40 Bend 7 6 8 112.14132 0.00001
41 Bend 7 6 18 100.14790 0.00001
42 Bend 8 6 18 109.77396 -0.00003
43 Bend 8 9 10 114.91585 -0.00000
44 Bend 8 11 12 122.88690 -0.00002
45 Bend 8 11 14 121.03736 0.00003
46 Bend 9 8 11 123.56649 0.00002
47 Bend 9 10 20 106.49518 -0.00001
48 Bend 9 10 21 110.83719 0.00000
49 Bend 9 10 22 110.90957 0.00000
50 Bend 11 12 13 121.77316 -0.00000
51 Bend 11 14 15 117.82055 -0.00001
52 Bend 11 14 16 119.12241 -0.00000
53 Bend 12 11 14 116.06592 -0.00001
54 Bend 15 14 16 123.05387 0.00001
55 Bend 20 10 21 109.21369 0.00001
56 Bend 20 10 22 109.55122 0.00000
57 Bend 21 10 22 109.76462 -0.00001
58 Torsion 1 2 4 5 1.98856 0.00000
59 Torsion 1 2 4 12 -174.70996 -0.00001
60 Torsion 2 4 5 6 169.05192 0.00000
61 Torsion 2 4 5 17 -5.25494 0.00000
62 Torsion 2 4 12 11 167.88127 0.00000
63 Torsion 2 4 12 13 -7.45857 0.00001
64 Torsion 3 2 4 5 -178.04045 0.00000
65 Torsion 3 2 4 12 5.26103 -0.00001
66 Torsion 4 5 6 7 -91.55004 -0.00002
67 Torsion 4 5 6 8 34.29491 -0.00001
68 Torsion 4 5 6 18 156.27269 -0.00004
69 Torsion 4 12 11 8 8.70218 -0.00001
70 Torsion 4 12 11 14 -170.16725 0.00001
71 Torsion 5 4 12 11 -8.64446 -0.00001
72 Torsion 5 4 12 13 176.01570 0.00001
73 Torsion 5 6 7 19 52.81622 -0.00002
74 Torsion 5 6 8 9 154.58668 0.00000
75 Torsion 5 6 8 11 -34.15178 0.00000
76 Torsion 6 5 4 12 -14.45456 0.00001
77 Torsion 6 8 9 10 -96.53771 -0.00001
78 Torsion 6 8 11 12 14.14769 0.00001
79 Torsion 6 8 11 14 -167.03759 -0.00002
80 Torsion 7 6 5 17 82.75317 -0.00002
81 Torsion 7 6 8 9 -79.04993 0.00001
82 Torsion 7 6 8 11 92.21161 0.00001
83 Torsion 8 6 5 17 -151.40188 -0.00001
84 Torsion 8 6 7 19 -71.61977 -0.00003
85 Torsion 8 9 10 20 178.09020 -0.00001
86 Torsion 8 9 10 21 59.40850 -0.00002
87 Torsion 8 9 10 22 -62.78242 -0.00001
88 Torsion 8 11 12 13 -175.90273 -0.00002
89 Torsion 8 11 14 15 144.14743 0.00001
90 Torsion 8 11 14 16 -36.47971 0.00001
91 Torsion 9 8 6 18 31.34074 0.00001
92 Torsion 9 8 11 12 -175.22482 0.00000
93 Torsion 9 8 11 14 3.58989 -0.00002
94 Torsion 10 9 8 11 92.63077 -0.00001
95 Torsion 11 8 6 18 -157.39772 0.00001
96 Torsion 12 4 5 17 171.23858 0.00001
97 Torsion 12 11 14 15 -36.96059 -0.00001
98 Torsion 12 11 14 16 142.41227 -0.00001
99 Torsion 13 12 11 14 5.22785 -0.00000
100 Torsion 17 5 6 18 -29.42410 -0.00004
101 Torsion 18 6 7 19 172.02854 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.73061E-07
Largest S eigenvalue : 6.11777E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.73D-07 1.53D-06 2.23D-06 5.55D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3651.7
Time prior to 1st pass: 3651.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995489291 -1.86D+03 2.99D-05 4.92D-05 3661.5
d= 0,ls=0.0,diis 2 -831.8995540465 -5.12D-06 2.25D-05 2.24D-05 3671.2
d= 0,ls=0.0,diis 3 -831.8995359486 1.81D-05 1.65D-05 1.94D-04 3681.0
d= 0,ls=0.0,diis 4 -831.8995564465 -2.05D-05 1.73D-06 6.74D-07 3690.8
d= 0,ls=0.0,diis 5 -831.8995565005 -5.40D-08 7.84D-07 1.91D-07 3700.5
Total DFT energy = -831.899556500549
One electron energy = -3196.842423107041
Coulomb energy = 1441.962064678343
Exchange-Corr. energy = -106.109243714739
Nuclear repulsion energy = 1029.090045642888
Numeric. integr. density = 112.000033268951
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004207D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107998D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389611 14 N s 422 0.269794 16 O s
393 0.265477 15 O s 368 0.164164 14 N s
426 0.158687 16 O s 397 0.152118 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101932D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390565 2 N s 6 0.268530 1 O s
64 0.266626 3 O s 10 0.157785 1 O s
68 0.155712 3 O s 39 0.150494 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397237D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.437945 9 O s 242 0.276189 9 O s
393 -0.182862 15 O s 422 0.159825 16 O s
Vector 19 Occ=2.000000D+00 E=-9.305703D-01
MO Center= -8.3D-01, 3.2D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.321711 16 O s 393 0.310340 15 O s
238 0.241458 9 O s 426 -0.231012 16 O s
397 0.218585 15 O s 366 0.164814 14 N py
242 0.160118 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265769D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356773 1 O s 64 -0.358236 3 O s
10 0.264068 1 O s 68 -0.265033 3 O s
37 -0.164305 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708744D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503088 7 O s 184 0.347981 7 O s
176 -0.170750 7 O s 151 0.168243 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489640D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251342 11 C s 93 0.241334 4 C s
325 0.212298 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938419D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248615 4 C s 296 -0.242493 11 C s
372 0.157865 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438947D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267346 6 C s 209 0.203746 8 C s
122 0.161231 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000309D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351456 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759235D-01
MO Center= 8.6D-02, 3.6D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286793 12 C s 364 -0.221125 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361993D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211019 5 C s 209 0.206914 8 C s
267 0.199222 10 C s 35 0.194856 2 N s
238 -0.163808 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008466D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249736 6 C s 325 0.171872 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587853D-01
MO Center= 4.7D-02, 4.3D-01, -8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217876 16 O s 422 0.200654 16 O s
364 -0.195449 14 N s 397 0.168515 15 O s
393 0.159064 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449793D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191256 1 O s 68 0.181532 3 O s
6 0.174625 1 O s 64 0.165221 3 O s
35 -0.161764 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171127D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272807 14 N px 361 0.179545 14 N px
220 0.175493 8 C pz 369 0.172517 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088248D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229284 2 N px 38 -0.193363 2 N pz
32 0.150501 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041791D-01
MO Center= -4.4D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142967 9 O pz 240 0.138691 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015963D-01
MO Center= 8.3D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.214988 15 O s 366 0.196992 14 N py
395 -0.184219 15 O py 426 0.181554 16 O s
393 -0.178716 15 O s 425 -0.156373 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930139D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224711 1 O s 68 -0.196352 3 O s
6 0.179897 1 O s 9 0.161770 1 O pz
37 0.158038 2 N py 64 -0.156211 3 O s
38 -0.153662 2 N pz 66 -0.153638 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815274D-01
MO Center= 3.2D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188513 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679992D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212014 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552242D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159925 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494142D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191735 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186885D-01
MO Center= -3.6D-01, -1.1D+00, -6.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.149804 10 C py
Vector 41 Occ=2.000000D+00 E=-3.076769D-01
MO Center= -8.6D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184003 6 C py 181 0.160468 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016616D-01
MO Center= -1.9D-01, -2.7D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147134 12 C py 123 0.133136 5 C px
209 0.133635 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629019D-01
MO Center= -8.1D-02, -6.2D-01, 8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166774 17 H s 125 0.155685 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441783D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243674 9 O px 243 0.213785 9 O px
235 0.168124 9 O px 268 -0.159829 10 C px
477 0.157797 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353911D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178566 7 O py 184 -0.175306 7 O s
457 0.154319 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172419D-01
MO Center= -3.5D-01, 6.8D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144717 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020844D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224725 15 O px 398 0.202883 15 O px
425 0.177444 16 O pz 423 -0.164441 16 O px
396 0.158448 15 O pz 429 0.156576 16 O pz
390 0.155055 15 O px 427 -0.150349 16 O px
Vector 48 Occ=2.000000D+00 E=-1.975448D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244924 16 O px 372 0.237180 14 N s
427 -0.223788 16 O px 394 0.208268 15 O px
398 0.191060 15 O px 307 0.182887 11 C pz
419 -0.168690 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948631D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237142 3 O px 69 0.216797 3 O px
7 -0.202024 1 O px 11 -0.184547 1 O px
9 0.183483 1 O pz 13 0.165499 1 O pz
67 -0.165143 3 O pz 61 0.163155 3 O px
71 -0.150395 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923584D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187583 3 O pz 7 0.181943 1 O px
71 0.179785 3 O pz 11 0.164101 1 O px
43 0.164051 2 N s 65 0.161275 3 O px
396 0.155199 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795282D-01
MO Center= -7.0D-01, 2.6D-01, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.237722 16 O py 396 0.230179 15 O pz
400 0.217393 15 O pz 428 0.213971 16 O py
420 0.166558 16 O py 392 0.159094 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751767D-01
MO Center= -1.2D+00, -6.0D-01, -6.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.179685 8 C py 162 0.175193 6 C pz
183 0.173724 7 O pz 396 0.166206 15 O pz
187 0.163158 7 O pz 400 0.155469 15 O pz
241 0.150028 9 O pz
Vector 53 Occ=2.000000D+00 E=-1.716750D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261365 1 O py 67 -0.256234 3 O pz
12 0.237142 1 O py 71 -0.235092 3 O pz
4 0.182723 1 O py 131 -0.182633 5 C px
63 -0.178275 3 O pz 7 0.177044 1 O px
11 0.171165 1 O px 65 -0.162940 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441471D-01
MO Center= -1.4D+00, -1.2D+00, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.253071 7 O pz 187 0.247951 7 O pz
241 -0.199060 9 O pz 245 -0.198333 9 O pz
179 0.176305 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.310235D-01
MO Center= -1.2D-01, -5.2D-02, 9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180758 11 C px
Vector 56 Occ=2.000000D+00 E=-4.961337D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182404 8 C px 214 0.181482 8 C px
330 -0.182304 12 C px 326 -0.176124 12 C px
219 -0.152452 8 C py
Vector 57 Occ=0.000000D+00 E= 3.321230D-02
MO Center= 1.5D+00, 9.2D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.279422 8 C pz 40 -0.248423 2 N px
161 0.232053 6 C py 36 -0.213514 2 N px
42 0.203896 2 N pz 38 0.173987 2 N pz
69 0.165928 3 O px 162 0.166545 6 C pz
11 0.162067 1 O px 41 0.157794 2 N py
Vector 58 Occ=0.000000D+00 E= 3.637707D-02
MO Center= -4.3D-01, 5.2D-01, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.359981 14 N px 275 0.313812 10 C s
365 0.307640 14 N px 372 -0.253546 14 N s
427 -0.240598 16 O px 398 -0.237799 15 O px
271 0.228618 10 C s 499 -0.215652 22 H s
423 -0.211681 16 O px 394 -0.209656 15 O px
Vector 59 Occ=0.000000D+00 E= 8.281533D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.309786 10 C s 479 -2.061426 20 H s
220 1.760685 8 C pz 489 -1.675458 21 H s
219 1.299367 8 C py 499 -1.288267 22 H s
161 -1.144025 6 C py 459 -1.126512 18 H s
271 0.910081 10 C s 372 -0.847210 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034612D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.824095 17 H s 133 -2.773743 5 C pz
479 -2.400315 20 H s 459 2.271926 18 H s
131 -2.174638 5 C px 275 2.009544 10 C s
102 1.795607 4 C px 161 1.789837 6 C py
217 -1.517398 8 C s 43 -1.404571 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103851D-01
MO Center= -1.3D+00, -3.3D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.993692 13 H s 161 2.836589 6 C py
459 2.420456 18 H s 335 2.325266 12 C py
479 -2.204051 20 H s 489 2.105816 21 H s
469 -1.829315 19 H s 133 -1.268556 5 C pz
449 1.187383 17 H s 131 -1.066832 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165582D-01
MO Center= -3.7D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.393336 10 C s 459 3.734910 18 H s
479 3.461164 20 H s 499 -3.420088 22 H s
219 3.007088 8 C py 352 -2.997340 13 H s
335 2.978431 12 C py 217 -2.532111 8 C s
489 -2.469683 21 H s 103 -2.011378 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280987D-01
MO Center= -4.4D-01, 1.7D-01, 3.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.323763 13 H s 335 -3.263971 12 C py
275 2.978785 10 C s 220 2.910086 8 C pz
479 2.577639 20 H s 449 2.394803 17 H s
307 -2.371533 11 C pz 489 -2.303702 21 H s
469 -2.009260 19 H s 333 -1.877871 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300142D-01
MO Center= 6.0D-01, -1.5D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.521882 17 H s 133 -5.313515 5 C pz
459 -4.753693 18 H s 131 -4.422147 5 C px
352 -4.389259 13 H s 161 -4.171472 6 C py
335 3.727717 12 C py 219 2.758787 8 C py
132 2.093639 5 C py 104 1.999172 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377919D-01
MO Center= 2.4D-01, -9.9D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.561336 18 H s 499 3.259832 22 H s
489 -2.707671 21 H s 352 -2.353904 13 H s
161 2.282154 6 C py 335 1.664883 12 C py
278 1.169265 10 C pz 449 -1.094784 17 H s
131 0.909410 5 C px 334 0.887383 12 C px
Vector 66 Occ=0.000000D+00 E= 1.415143D-01
MO Center= -2.7D-01, -8.5D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.838831 18 H s 161 3.026434 6 C py
499 2.372192 22 H s 104 -2.264015 4 C pz
307 -1.833657 11 C pz 489 -1.743596 21 H s
479 -1.551999 20 H s 219 -1.456853 8 C py
305 -1.390335 11 C px 372 -1.391200 14 N s
Vector 67 Occ=0.000000D+00 E= 1.474018D-01
MO Center= -9.4D-02, -1.9D+00, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.951363 18 H s 219 4.798948 8 C py
43 -3.908801 2 N s 275 3.809795 10 C s
217 -3.128261 8 C s 130 3.045012 5 C s
104 3.026552 4 C pz 131 -3.026617 5 C px
277 2.974269 10 C py 372 -2.894163 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630739D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.695753 2 N s 459 -4.710801 18 H s
102 -4.477700 4 C px 104 -4.242147 4 C pz
161 -3.850885 6 C py 307 -3.540630 11 C pz
449 3.525543 17 H s 489 2.917471 21 H s
372 -2.211130 14 N s 499 -2.206809 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800737D-01
MO Center= -2.5D-01, -1.8D+00, 8.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.804318 18 H s 449 -3.456040 17 H s
160 3.399971 6 C px 131 3.150241 5 C px
133 2.321066 5 C pz 372 2.159600 14 N s
307 2.116701 11 C pz 103 1.992231 4 C py
499 -1.947498 22 H s 335 -1.851716 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811306D-01
MO Center= 5.0D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.319561 6 C py 372 -3.946677 14 N s
307 -3.553435 11 C pz 479 3.492402 20 H s
489 -3.094690 21 H s 459 2.763215 18 H s
276 2.632462 10 C px 306 2.063881 11 C py
430 2.068333 16 O s 275 1.963105 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870567D-01
MO Center= -9.3D-02, 8.6D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.065236 11 C pz 372 5.892734 14 N s
217 -4.359991 8 C s 459 -4.258306 18 H s
161 -4.106611 6 C py 103 -3.717620 4 C py
352 3.613346 13 H s 304 -3.266800 11 C s
159 -2.904404 6 C s 277 2.669319 10 C py
Vector 72 Occ=0.000000D+00 E= 1.901943D-01
MO Center= -3.2D-01, -1.2D+00, 6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.675474 10 C s 161 -5.665659 6 C py
459 -5.022726 18 H s 220 4.971543 8 C pz
219 3.919028 8 C py 278 2.699140 10 C pz
132 2.483339 5 C py 130 -2.408127 5 C s
306 -2.338655 11 C py 102 -2.196701 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979362D-01
MO Center= -7.9D-01, 5.4D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.860537 2 N s 220 -4.923380 8 C pz
275 -4.590935 10 C s 307 4.148907 11 C pz
372 4.017051 14 N s 103 -2.837726 4 C py
217 -2.841219 8 C s 102 -2.747759 4 C px
72 -2.605075 3 O s 160 -2.504673 6 C px
Vector 74 Occ=0.000000D+00 E= 2.007041D-01
MO Center= -1.1D+00, -6.1D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.982147 8 C pz 489 3.867091 21 H s
162 3.819143 6 C pz 131 3.743492 5 C px
130 -3.307974 5 C s 101 -3.196372 4 C s
372 3.152821 14 N s 277 3.080018 10 C py
430 -2.637382 16 O s 132 2.425286 5 C py
Vector 75 Occ=0.000000D+00 E= 2.009429D-01
MO Center= -2.8D-02, -2.6D+00, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.190663 10 C s 161 -7.161064 6 C py
459 -6.383004 18 H s 219 5.963959 8 C py
43 5.270555 2 N s 220 3.978266 8 C pz
102 -3.756453 4 C px 499 -3.416951 22 H s
103 -3.218360 4 C py 217 -2.711480 8 C s
Vector 76 Occ=0.000000D+00 E= 2.099125D-01
MO Center= -5.1D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.885342 6 C pz 217 6.671544 8 C s
131 4.483097 5 C px 459 -4.468393 18 H s
275 -4.062971 10 C s 306 -3.690258 11 C py
159 3.598798 6 C s 336 -2.883424 12 C pz
489 2.792143 21 H s 132 2.721156 5 C py
Vector 77 Occ=0.000000D+00 E= 2.148822D-01
MO Center= -4.9D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.388474 10 C s 372 -6.742802 14 N s
307 -6.447021 11 C pz 161 4.749883 6 C py
479 -4.737008 20 H s 220 4.696269 8 C pz
132 4.142760 5 C py 401 4.059857 15 O s
101 -3.712102 4 C s 104 -3.681130 4 C pz
Vector 78 Occ=0.000000D+00 E= 2.196778D-01
MO Center= -2.7D-02, 1.5D-03, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.260250 10 C s 401 -4.667366 15 O s
132 3.404034 5 C py 499 -3.379937 22 H s
334 -3.331048 12 C px 372 3.293488 14 N s
102 2.987128 4 C px 305 2.956164 11 C px
374 2.758227 14 N py 489 -2.611584 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211638D-01
MO Center= -5.6D-01, -5.2D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.306194 14 N s 43 7.001533 2 N s
307 -6.695033 11 C pz 104 -6.553404 4 C pz
219 5.553580 8 C py 160 5.416330 6 C px
220 4.737779 8 C pz 479 3.401921 20 H s
336 3.358976 12 C pz 133 3.341486 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.286625D-01
MO Center= 3.2D-01, -7.6D-01, 2.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.833519 8 C py 275 10.506957 10 C s
217 -9.793745 8 C s 131 -7.757918 5 C px
335 7.578928 12 C py 103 -6.620561 4 C py
162 -6.594804 6 C pz 305 6.342108 11 C px
133 -5.447999 5 C pz 352 -5.454141 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336837D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.122413 10 C s 217 -8.038524 8 C s
132 -7.376240 5 C py 220 -6.742666 8 C pz
131 -6.155474 5 C px 104 6.049687 4 C pz
219 5.803658 8 C py 130 5.424721 5 C s
159 -5.148616 6 C s 305 5.025642 11 C px
Vector 82 Occ=0.000000D+00 E= 2.396088D-01
MO Center= 2.3D-01, 2.8D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.602340 2 N s 220 6.051984 8 C pz
102 -5.921260 4 C px 131 5.764382 5 C px
161 4.229160 6 C py 101 -3.875877 4 C s
72 -3.827995 3 O s 14 -3.699973 1 O s
104 -3.714936 4 C pz 218 3.473319 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412448D-01
MO Center= 6.2D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.414529 12 C py 352 -8.258900 13 H s
43 6.157293 2 N s 218 5.503227 8 C px
275 -3.666473 10 C s 499 3.588507 22 H s
161 3.424747 6 C py 306 -3.281919 11 C py
334 3.296757 12 C px 305 -3.228643 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443182D-01
MO Center= -1.3D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.678843 10 C s 449 6.440101 17 H s
459 -5.751015 18 H s 217 -5.543649 8 C s
161 -4.780745 6 C py 103 -4.393154 4 C py
306 4.173489 11 C py 133 -4.049023 5 C pz
132 3.808212 5 C py 131 -3.774308 5 C px
Vector 85 Occ=0.000000D+00 E= 2.516997D-01
MO Center= -7.8D-01, -7.7D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.012423 6 C pz 160 7.113457 6 C px
130 -6.384877 5 C s 335 -5.492085 12 C py
430 5.147455 16 O s 103 5.034145 4 C py
219 -4.574257 8 C py 218 -4.542291 8 C px
217 4.485008 8 C s 131 4.325683 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525310D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.876712 5 C pz 449 -9.983832 17 H s
459 8.716904 18 H s 43 6.752442 2 N s
161 6.453218 6 C py 131 6.064082 5 C px
104 -5.931473 4 C pz 275 5.585756 10 C s
220 3.247513 8 C pz 336 2.789824 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586959D-01
MO Center= 7.3D-02, -3.8D-01, 8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.610971 6 C pz 131 10.452057 5 C px
220 9.602603 8 C pz 217 8.864273 8 C s
159 6.700476 6 C s 130 -6.565643 5 C s
104 -6.101425 4 C pz 459 -6.026550 18 H s
101 -5.969181 4 C s 103 5.920644 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678065D-01
MO Center= -3.5D-01, 7.6D-02, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.173557 5 C px 305 -9.449281 11 C px
102 -7.562918 4 C px 162 7.326345 6 C pz
132 6.142237 5 C py 372 -5.760045 14 N s
217 5.117358 8 C s 101 -4.401111 4 C s
219 -4.325007 8 C py 130 -4.190540 5 C s
Vector 89 Occ=0.000000D+00 E= 2.683045D-01
MO Center= -4.0D-01, -8.4D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.589374 14 N s 160 8.079835 6 C px
162 7.421304 6 C pz 130 -6.200438 5 C s
218 -6.131250 8 C px 430 -5.779891 16 O s
489 -5.742188 21 H s 217 5.215735 8 C s
459 5.128370 18 H s 306 -4.691426 11 C py
Vector 90 Occ=0.000000D+00 E= 2.774188D-01
MO Center= -2.0D-01, -4.2D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.535175 6 C pz 336 -7.759635 12 C pz
131 7.589104 5 C px 217 5.757064 8 C s
307 4.996216 11 C pz 219 -4.522624 8 C py
132 4.321401 5 C py 102 -4.113082 4 C px
352 -4.016496 13 H s 103 3.849219 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828093D-01
MO Center= 2.4D-01, -1.0D+00, -8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.256703 5 C py 14 6.742046 1 O s
336 -5.881338 12 C pz 45 5.779504 2 N py
334 -5.650581 12 C px 46 -5.314060 2 N pz
162 4.795619 6 C pz 218 -4.684536 8 C px
104 4.407339 4 C pz 72 -4.381812 3 O s
Vector 92 Occ=0.000000D+00 E= 2.856274D-01
MO Center= -2.2D-01, -5.8D-02, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.059239 14 N s 220 -11.548352 8 C pz
307 10.585407 11 C pz 132 -6.535500 5 C py
217 -6.092625 8 C s 131 -6.047640 5 C px
159 -5.894916 6 C s 72 5.153080 3 O s
162 -5.120617 6 C pz 45 -4.879172 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867374D-01
MO Center= 1.6D-01, 3.2D-02, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.195421 5 C px 217 21.269354 8 C s
220 19.729188 8 C pz 132 18.636960 5 C py
104 -18.282529 4 C pz 162 17.962363 6 C pz
160 17.495669 6 C px 307 -16.916127 11 C pz
130 -15.855303 5 C s 101 -15.270825 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911880D-01
MO Center= 4.5D-01, 1.8D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.182446 2 N s 102 -8.931538 4 C px
161 -8.235849 6 C py 219 8.176326 8 C py
372 6.863381 14 N s 306 -6.005607 11 C py
103 -5.681007 4 C py 14 -5.425615 1 O s
459 -5.185263 18 H s 104 -5.138722 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.957482D-01
MO Center= -2.2D-01, 6.7D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.096031 11 C pz 103 -10.839909 4 C py
161 -8.475345 6 C py 220 -8.457637 8 C pz
217 -7.809124 8 C s 372 7.847889 14 N s
219 7.671025 8 C py 45 6.794188 2 N py
72 -6.693817 3 O s 104 6.100974 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025926D-01
MO Center= 1.9D-02, -7.9D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.744758 2 N s 220 -10.214249 8 C pz
219 -8.903855 8 C py 372 -8.898157 14 N s
102 -8.694103 4 C px 306 7.716537 11 C py
275 -7.453727 10 C s 104 -6.867836 4 C pz
14 -6.810456 1 O s 307 -6.607231 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.070627D-01
MO Center= -2.4D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.836946 5 C px 372 13.171284 14 N s
307 11.599000 11 C pz 162 11.012806 6 C pz
219 -8.741652 8 C py 336 -8.236874 12 C pz
130 -8.193644 5 C s 217 8.111430 8 C s
43 7.027635 2 N s 101 -6.725650 4 C s
Vector 98 Occ=0.000000D+00 E= 3.141756D-01
MO Center= 4.5D-01, -4.6D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.570802 8 C py 307 7.072491 11 C pz
372 6.841482 14 N s 161 -5.974392 6 C py
217 -5.660612 8 C s 131 -5.343662 5 C px
306 -5.193399 11 C py 275 4.842008 10 C s
159 -4.644196 6 C s 103 -4.553274 4 C py
Vector 99 Occ=0.000000D+00 E= 3.247037D-01
MO Center= 3.2D-01, 9.3D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.247875 2 N s 104 -6.186249 4 C pz
220 5.703950 8 C pz 372 -5.268113 14 N s
162 5.045886 6 C pz 102 -4.622365 4 C px
307 -4.164032 11 C pz 97 -3.814135 4 C s
130 -3.776453 5 C s 459 -3.786030 18 H s
Vector 100 Occ=0.000000D+00 E= 3.305375D-01
MO Center= -5.3D-01, -5.8D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.792997 10 C s 219 10.892776 8 C py
162 -7.458061 6 C pz 336 7.215428 12 C pz
307 -7.004226 11 C pz 43 -6.567868 2 N s
217 -6.294726 8 C s 160 -5.907420 6 C px
220 5.709314 8 C pz 130 5.628936 5 C s
Vector 101 Occ=0.000000D+00 E= 3.351356D-01
MO Center= 2.0D-01, -5.4D-01, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.920672 8 C s 219 -18.074388 8 C py
103 15.013071 4 C py 43 -13.830084 2 N s
162 13.553922 6 C pz 131 12.317772 5 C px
160 12.047749 6 C px 130 -11.106814 5 C s
372 10.596075 14 N s 161 10.216870 6 C py
Vector 102 Occ=0.000000D+00 E= 3.404387D-01
MO Center= 4.0D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.293986 8 C s 104 10.176723 4 C pz
131 -9.947501 5 C px 162 -9.008707 6 C pz
372 8.748928 14 N s 219 8.670474 8 C py
220 -7.905610 8 C pz 307 7.540846 11 C pz
132 -7.177802 5 C py 130 6.972478 5 C s
Vector 103 Occ=0.000000D+00 E= 3.454672D-01
MO Center= -5.5D-01, -6.2D-02, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.820583 14 N s 43 6.939423 2 N s
401 -5.709226 15 O s 307 5.412483 11 C pz
304 -3.788360 11 C s 306 -3.591219 11 C py
159 -3.557083 6 C s 213 -3.480525 8 C s
374 3.489410 14 N py 132 -3.170331 5 C py
Vector 104 Occ=0.000000D+00 E= 3.534197D-01
MO Center= -4.1D-01, -3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.177087 10 C s 220 8.498119 8 C pz
307 -8.012089 11 C pz 104 -7.450450 4 C pz
43 6.299697 2 N s 336 5.634597 12 C pz
133 4.310611 5 C pz 306 3.807054 11 C py
271 3.620425 10 C s 305 -3.466185 11 C px
Vector 105 Occ=0.000000D+00 E= 3.622017D-01
MO Center= -1.4D-01, -5.1D-02, -8.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.718994 8 C pz 275 13.032496 10 C s
131 10.957159 5 C px 307 -10.875563 11 C pz
132 9.994231 5 C py 101 -9.507900 4 C s
130 -8.930165 5 C s 160 8.827609 6 C px
162 8.842757 6 C pz 217 7.778751 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687853D-01
MO Center= -1.3D-01, -1.7D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.378589 5 C px 217 9.706994 8 C s
372 -7.284558 14 N s 220 7.022359 8 C pz
132 6.896538 5 C py 162 6.625587 6 C pz
101 -6.397479 4 C s 307 -6.251776 11 C pz
103 6.013649 4 C py 305 -5.909142 11 C px
Vector 107 Occ=0.000000D+00 E= 3.722321D-01
MO Center= -2.3D-01, 1.1D-01, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.761768 14 N s 14 -4.072124 1 O s
46 4.035086 2 N pz 336 3.965239 12 C pz
133 3.805391 5 C pz 45 -3.619817 2 N py
307 3.608479 11 C pz 104 -3.529207 4 C pz
132 -3.218619 5 C py 72 3.179984 3 O s
Vector 108 Occ=0.000000D+00 E= 3.791226D-01
MO Center= 1.9D-01, 5.7D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.037375 12 C pz 131 -6.899691 5 C px
217 -6.596721 8 C s 103 -5.991916 4 C py
334 5.817185 12 C px 374 5.001172 14 N py
101 4.889149 4 C s 219 4.893979 8 C py
220 -4.527480 8 C pz 307 -4.461153 11 C pz
Vector 109 Occ=0.000000D+00 E= 3.812541D-01
MO Center= 5.9D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.035174 5 C px 220 13.892879 8 C pz
217 11.910082 8 C s 162 10.086122 6 C pz
132 9.873476 5 C py 306 -8.750650 11 C py
104 -8.504356 4 C pz 160 8.098645 6 C px
161 -8.030036 6 C py 101 -7.891359 4 C s
Vector 110 Occ=0.000000D+00 E= 3.852222D-01
MO Center= -4.8D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.034795 5 C px 220 9.474261 8 C pz
130 -9.170169 5 C s 162 8.841833 6 C pz
217 8.807405 8 C s 336 -8.569792 12 C pz
275 -8.335107 10 C s 160 8.215439 6 C px
218 -7.972204 8 C px 132 7.508584 5 C py
Vector 111 Occ=0.000000D+00 E= 3.923016D-01
MO Center= 7.5D-03, -3.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.773018 10 C s 217 -7.736259 8 C s
219 7.508132 8 C py 132 -6.996567 5 C py
305 5.506215 11 C px 162 -4.479110 6 C pz
159 -4.453305 6 C s 307 4.410899 11 C pz
131 -4.065295 5 C px 130 3.991288 5 C s
Vector 112 Occ=0.000000D+00 E= 3.941081D-01
MO Center= 2.1D-01, 7.6D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.973043 6 C py 219 8.611145 8 C py
130 8.349682 5 C s 220 -7.924864 8 C pz
104 7.229657 4 C pz 101 6.741828 4 C s
43 -5.504854 2 N s 162 -5.481780 6 C pz
307 5.393578 11 C pz 372 -5.093585 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967959D-01
MO Center= 2.4D-01, 3.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.098355 10 C s 220 9.745862 8 C pz
219 8.545986 8 C py 132 5.149069 5 C py
307 -4.986263 11 C pz 335 4.947083 12 C py
306 -4.149356 11 C py 130 -4.120711 5 C s
104 -3.770535 4 C pz 162 3.728925 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.016760D-01
MO Center= -2.2D-01, -1.3D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.225637 10 C s 220 10.427492 8 C pz
218 -9.138943 8 C px 335 -8.909946 12 C py
161 -8.114249 6 C py 130 -7.831163 5 C s
162 7.854100 6 C pz 334 -7.749558 12 C px
305 7.217480 11 C px 352 7.117936 13 H s
Vector 115 Occ=0.000000D+00 E= 4.160480D-01
MO Center= -6.6D-01, -2.5D-01, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.790399 8 C pz 307 -15.865905 11 C pz
103 12.528027 4 C py 217 11.840145 8 C s
130 -10.054008 5 C s 372 -10.003843 14 N s
104 -9.677201 4 C pz 162 9.529583 6 C pz
101 -9.072268 4 C s 160 8.665094 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180522D-01
MO Center= 2.3D-01, 7.2D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.039863 10 C s 335 5.324697 12 C py
336 -5.154732 12 C pz 133 -4.842297 5 C pz
104 4.642014 4 C pz 305 4.155892 11 C px
352 -4.162545 13 H s 271 3.588003 10 C s
155 3.374464 6 C s 449 3.277383 17 H s
Vector 117 Occ=0.000000D+00 E= 4.225306D-01
MO Center= -3.0D-01, -4.8D-01, 7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.679405 6 C py 459 7.729054 18 H s
307 -7.637923 11 C pz 217 -6.480294 8 C s
305 5.867662 11 C px 14 5.532790 1 O s
45 5.345992 2 N py 306 5.233984 11 C py
46 -4.845918 2 N pz 162 -4.681497 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.239097D-01
MO Center= -7.9D-01, -7.1D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.114587 6 C py 220 7.423456 8 C pz
103 7.363341 4 C py 307 -6.387274 11 C pz
217 5.674498 8 C s 459 5.597649 18 H s
372 -5.181449 14 N s 131 5.118606 5 C px
335 -4.712451 12 C py 133 4.639147 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337137D-01
MO Center= -2.5D-01, -1.9D-01, 8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.691718 14 N py 217 7.449720 8 C s
104 -6.839499 4 C pz 131 6.298988 5 C px
133 6.305564 5 C pz 430 6.282215 16 O s
219 -6.204212 8 C py 306 -6.180586 11 C py
401 -6.134898 15 O s 449 -4.684875 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386664D-01
MO Center= 2.5D-01, -3.3D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.070987 5 C py 220 8.128260 8 C pz
217 6.302964 8 C s 162 6.128952 6 C pz
449 6.037616 17 H s 336 -5.459009 12 C pz
160 5.280576 6 C px 161 -5.156333 6 C py
126 -4.940414 5 C s 102 4.776574 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430632D-01
MO Center= -2.4D-01, 3.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.885931 12 C py 306 -8.312877 11 C py
219 7.812950 8 C py 46 -5.776052 2 N pz
72 -4.327027 3 O s 45 4.156552 2 N py
329 4.141968 12 C s 275 4.029069 10 C s
104 3.944498 4 C pz 14 3.731390 1 O s
Vector 122 Occ=0.000000D+00 E= 4.451330D-01
MO Center= -1.0D-01, 1.3D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.410847 6 C pz 132 10.200239 5 C py
131 8.958629 5 C px 219 -8.733404 8 C py
217 7.520980 8 C s 220 7.284085 8 C pz
130 -6.233020 5 C s 305 -5.927124 11 C px
101 -5.737914 4 C s 104 -5.750530 4 C pz
Vector 123 Occ=0.000000D+00 E= 4.512330D-01
MO Center= -2.5D-02, -3.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.296058 4 C pz 220 -8.621151 8 C pz
133 -7.214115 5 C pz 372 -7.184438 14 N s
219 6.981252 8 C py 374 6.770128 14 N py
336 -6.449563 12 C pz 335 5.460635 12 C py
430 5.416952 16 O s 306 -5.238349 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527370D-01
MO Center= -1.1D+00, -1.1D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.405210 10 C s 218 9.066484 8 C px
220 -6.962046 8 C pz 160 -6.735492 6 C px
375 5.810097 14 N pz 305 -5.385115 11 C px
130 4.828281 5 C s 372 -4.797620 14 N s
307 -4.733007 11 C pz 430 4.487171 16 O s
Vector 125 Occ=0.000000D+00 E= 4.587136D-01
MO Center= -1.6D+00, -7.3D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.849425 8 C pz 307 -9.693038 11 C pz
217 7.349561 8 C s 159 7.043055 6 C s
188 -4.832726 7 O s 131 4.568710 5 C px
213 4.212312 8 C s 248 -4.033190 9 O py
499 -4.002518 22 H s 373 -3.935105 14 N px
Vector 126 Occ=0.000000D+00 E= 4.641304D-01
MO Center= -5.7D-01, 4.0D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.709839 8 C pz 43 8.243340 2 N s
307 -8.051580 11 C pz 14 -5.980189 1 O s
162 -5.903588 6 C pz 372 -5.236884 14 N s
102 5.017471 4 C px 104 -4.681121 4 C pz
375 4.205597 14 N pz 335 4.103073 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672509D-01
MO Center= 2.7D-01, -5.1D-02, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.175012 8 C s 103 14.085346 4 C py
219 -12.874121 8 C py 131 12.075267 5 C px
162 10.388733 6 C pz 220 9.270322 8 C pz
130 -9.044992 5 C s 101 -8.050545 4 C s
45 -7.795789 2 N py 159 7.832373 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743405D-01
MO Center= -7.4D-02, -3.9D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.267332 5 C px 43 10.112840 2 N s
162 8.729524 6 C pz 217 7.119583 8 C s
336 -6.985145 12 C pz 72 -5.762264 3 O s
133 5.321314 5 C pz 449 -5.314173 17 H s
219 -5.151741 8 C py 102 -4.843171 4 C px
Vector 129 Occ=0.000000D+00 E= 4.778128D-01
MO Center= -1.8D-01, -2.1D-02, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.447080 8 C pz 131 8.883589 5 C px
217 7.239847 8 C s 372 -7.056005 14 N s
43 7.007552 2 N s 101 -6.300894 4 C s
130 -5.514969 5 C s 375 -5.405155 14 N pz
103 5.097132 4 C py 132 4.949265 5 C py
Vector 130 Occ=0.000000D+00 E= 4.812885D-01
MO Center= 1.2D-01, 4.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.922702 8 C pz 104 -11.585837 4 C pz
131 9.851284 5 C px 372 9.202637 14 N s
307 -9.073696 11 C pz 217 8.225495 8 C s
130 -6.962812 5 C s 132 6.765380 5 C py
162 6.739034 6 C pz 101 -6.500560 4 C s
Vector 131 Occ=0.000000D+00 E= 4.864764D-01
MO Center= -8.3D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.386930 14 N s 43 8.022501 2 N s
430 -6.073771 16 O s 161 5.694034 6 C py
220 -5.352827 8 C pz 307 5.210336 11 C pz
219 -4.230793 8 C py 459 4.251174 18 H s
335 4.034282 12 C py 218 -3.975019 8 C px
Vector 132 Occ=0.000000D+00 E= 4.929584D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 16.017493 6 C px 131 15.003783 5 C px
217 13.970839 8 C s 220 12.583966 8 C pz
132 12.087107 5 C py 101 -10.636559 4 C s
133 9.919095 5 C pz 162 9.872308 6 C pz
130 -9.770610 5 C s 334 -9.600817 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993044D-01
MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.683561 14 N s 162 -8.124860 6 C pz
220 -8.097739 8 C pz 218 7.782685 8 C px
188 7.341691 7 O s 217 -7.304482 8 C s
307 6.669954 11 C pz 401 -6.464381 15 O s
430 -6.175906 16 O s 132 -5.987808 5 C py
Vector 134 Occ=0.000000D+00 E= 5.043150D-01
MO Center= 6.4D-03, 8.7D-03, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.142371 14 N s 43 12.963188 2 N s
217 -9.257253 8 C s 103 -8.881957 4 C py
131 -8.350157 5 C px 160 -8.238509 6 C px
72 -8.067782 3 O s 430 -6.974512 16 O s
130 6.288472 5 C s 162 -6.222811 6 C pz
center of mass
--------------
x = -0.11335316 y = -0.08064076 z = 0.03788323
moments of inertia (a.u.)
------------------
4222.450852460821 -836.765795653541 -1137.692604806507
-836.765795653541 4203.742296125964 -245.305495633824
-1137.692604806507 -245.305495633824 2945.295775636286
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.095127 7.848778 7.848778 -15.602429
1 0 1 0 -0.967415 8.962315 8.962315 -18.892046
1 0 0 1 -0.618902 -1.706334 -1.706334 2.793766
2 2 0 0 -83.650963 -416.645002 -416.645002 749.639041
2 1 1 0 -8.205230 -222.488035 -222.488035 436.770840
2 1 0 1 -9.471791 -290.477792 -290.477792 571.483793
2 0 2 0 -74.002163 -443.243444 -443.243444 812.484725
2 0 1 1 3.327425 -70.620162 -70.620162 144.567748
2 0 0 2 -90.485110 -753.564791 -753.564791 1416.644471
Line search:
step= 1.00 grad=-1.1D-06 hess= 3.9D-07 energy= -831.899557 mode=accept
new step= 1.00 predicted energy= -831.899557
--------
Step 28
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30273050 0.37665235 3.03684028
2 N 7.0000 1.88117901 0.98137583 2.04865304
3 O 8.0000 2.31380980 2.08630786 1.71092531
4 C 6.0000 0.82375479 0.36034556 1.24387057
5 C 6.0000 0.31115235 -0.85939108 1.64849108
6 C 6.0000 -0.90830215 -1.37712896 0.99913965
7 O 8.0000 -2.17266087 -0.97048364 1.70962499
8 C 6.0000 -0.91702975 -0.97783720 -0.43050827
9 O 8.0000 -1.63742651 -1.77756759 -1.29373328
10 C 6.0000 -0.86846007 -2.75478062 -1.99037595
11 C 6.0000 -0.37265415 0.24861894 -0.79250834
12 C 6.0000 0.44001532 1.00569939 0.06711995
13 H 1.0000 0.79794122 1.97971575 -0.20538990
14 N 7.0000 -0.60400096 0.81305780 -2.12073916
15 O 8.0000 -0.72929651 2.03589204 -2.21236752
16 O 8.0000 -0.65358377 0.05870592 -3.09182546
17 H 1.0000 0.74228746 -1.37797614 2.48833122
18 H 1.0000 -0.98298574 -2.46130070 1.07987662
19 H 1.0000 -2.12584710 -0.01271847 1.79566668
20 H 1.0000 -1.56967941 -3.32290850 -2.60076386
21 H 1.0000 -0.37112449 -3.43168874 -1.28862503
22 H 1.0000 -0.12672777 -2.28061115 -2.63318210
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.0900456429
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.6024289581 -18.8920457336 2.7937663846
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.73061E-07
Largest S eigenvalue : 6.11777E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.73D-07 1.53D-06 2.23D-06 5.55D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3701.1
Time prior to 1st pass: 3701.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995565232 -1.86D+03 4.28D-07 1.55D-08 3710.8
d= 0,ls=0.0,diis 2 -831.8995565212 1.99D-09 8.11D-07 3.22D-08 3720.6
Total DFT energy = -831.899556521170
One electron energy = -3196.842207405255
Coulomb energy = 1441.961871112186
Exchange-Corr. energy = -106.109265870989
Nuclear repulsion energy = 1029.090045642888
Numeric. integr. density = 112.000033268428
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004211D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107990D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389609 14 N s 422 0.269795 16 O s
393 0.265476 15 O s 368 0.164164 14 N s
426 0.158689 16 O s 397 0.152118 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101934D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390562 2 N s 6 0.268530 1 O s
64 0.266629 3 O s 10 0.157785 1 O s
68 0.155714 3 O s 39 0.150492 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397062D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.437795 9 O s 242 0.276090 9 O s
393 -0.183047 15 O s 422 0.160017 16 O s
Vector 19 Occ=2.000000D+00 E=-9.305599D-01
MO Center= -8.3D-01, 3.2D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.321616 16 O s 393 0.310231 15 O s
238 0.241715 9 O s 426 -0.230952 16 O s
397 0.218510 15 O s 366 0.164756 14 N py
242 0.160280 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265808D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356775 1 O s 64 -0.358237 3 O s
10 0.264069 1 O s 68 -0.265034 3 O s
37 -0.164304 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708735D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503085 7 O s 184 0.347979 7 O s
176 -0.170749 7 O s 151 0.168244 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489658D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251308 11 C s 93 0.241369 4 C s
325 0.212304 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938417D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248585 4 C s 296 -0.242529 11 C s
372 0.157873 14 N s
Vector 24 Occ=2.000000D+00 E=-6.438936D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267362 6 C s 209 0.203716 8 C s
122 0.161268 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000265D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351464 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759253D-01
MO Center= 8.6D-02, 3.6D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286790 12 C s 364 -0.221129 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361993D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211020 5 C s 209 0.206893 8 C s
267 0.199228 10 C s 35 0.194859 2 N s
238 -0.163807 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008459D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249734 6 C s 325 0.171872 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587834D-01
MO Center= 4.7D-02, 4.3D-01, -8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217852 16 O s 422 0.200633 16 O s
364 -0.195432 14 N s 397 0.168485 15 O s
393 0.159035 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449797D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191227 1 O s 68 0.181517 3 O s
6 0.174596 1 O s 64 0.165207 3 O s
35 -0.161732 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171060D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272800 14 N px 361 0.179541 14 N px
220 0.175488 8 C pz 369 0.172514 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088269D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229296 2 N px 38 -0.193355 2 N pz
32 0.150509 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041710D-01
MO Center= -4.4D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142988 9 O pz 240 0.138707 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015927D-01
MO Center= 8.9D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.214964 15 O s 366 0.196953 14 N py
395 -0.184198 15 O py 426 0.181521 16 O s
393 -0.178697 15 O s 425 -0.156340 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.930156D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224680 1 O s 68 -0.196287 3 O s
6 0.179870 1 O s 9 0.161746 1 O pz
37 0.157979 2 N py 64 -0.156154 3 O s
38 -0.153661 2 N pz 66 -0.153591 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815317D-01
MO Center= 3.2D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188527 4 C s
Vector 37 Occ=2.000000D+00 E=-3.679960D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212037 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552216D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159875 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494077D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191735 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186873D-01
MO Center= -3.6D-01, -1.1D+00, -6.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.149813 10 C py
Vector 41 Occ=2.000000D+00 E=-3.076775D-01
MO Center= -8.6D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183994 6 C py 181 0.160473 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016629D-01
MO Center= -1.9D-01, -2.7D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147154 12 C py 123 0.133119 5 C px
209 0.133630 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629080D-01
MO Center= -8.1D-02, -6.2D-01, 8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166766 17 H s 125 0.155687 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441685D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243679 9 O px 243 0.213790 9 O px
235 0.168128 9 O px 268 -0.159827 10 C px
477 0.157797 20 H s
Vector 45 Occ=2.000000D+00 E=-2.353924D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178567 7 O py 184 -0.175314 7 O s
457 0.154310 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172423D-01
MO Center= -3.5D-01, 6.8D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144720 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020785D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224694 15 O px 398 0.202855 15 O px
425 0.177453 16 O pz 423 -0.164404 16 O px
396 0.158437 15 O pz 429 0.156585 16 O pz
390 0.155033 15 O px 427 -0.150314 16 O px
Vector 48 Occ=2.000000D+00 E=-1.975406D-01
MO Center= -3.6D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244932 16 O px 372 0.237110 14 N s
427 -0.223796 16 O px 394 0.208290 15 O px
398 0.191079 15 O px 307 0.182830 11 C pz
419 -0.168695 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948685D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237138 3 O px 69 0.216793 3 O px
7 -0.202030 1 O px 11 -0.184553 1 O px
9 0.183477 1 O pz 13 0.165494 1 O pz
67 -0.165148 3 O pz 61 0.163152 3 O px
71 -0.150400 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923614D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187552 3 O pz 7 0.181858 1 O px
71 0.179753 3 O pz 11 0.164024 1 O px
43 0.164014 2 N s 65 0.161257 3 O px
396 0.155302 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795231D-01
MO Center= -7.0D-01, 2.7D-01, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.237756 16 O py 396 0.230288 15 O pz
400 0.217495 15 O pz 428 0.213998 16 O py
420 0.166582 16 O py 392 0.159169 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751695D-01
MO Center= -1.2D+00, -6.0D-01, -6.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.179807 8 C py 162 0.175321 6 C pz
183 0.173850 7 O pz 396 0.166087 15 O pz
187 0.163279 7 O pz 400 0.155357 15 O pz
241 0.150037 9 O pz
Vector 53 Occ=2.000000D+00 E=-1.716800D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261351 1 O py 67 -0.256227 3 O pz
12 0.237129 1 O py 71 -0.235085 3 O pz
4 0.182713 1 O py 131 -0.182561 5 C px
63 -0.178270 3 O pz 7 0.177042 1 O px
11 0.171162 1 O px 65 -0.162943 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441403D-01
MO Center= -1.4D+00, -1.2D+00, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.253039 7 O pz 187 0.247922 7 O pz
241 -0.199101 9 O pz 245 -0.198374 9 O pz
179 0.176283 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.310231D-01
MO Center= -1.2D-01, -5.2D-02, 9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180767 11 C px
Vector 56 Occ=2.000000D+00 E=-4.961548D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182397 8 C px 214 0.181471 8 C px
330 -0.182306 12 C px 326 -0.176123 12 C px
219 -0.152458 8 C py
Vector 57 Occ=0.000000D+00 E= 3.321008D-02
MO Center= 1.5D+00, 9.2D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.279313 8 C pz 40 -0.248480 2 N px
161 0.232091 6 C py 36 -0.213564 2 N px
42 0.203948 2 N pz 38 0.174030 2 N pz
69 0.165966 3 O px 162 0.166525 6 C pz
11 0.162099 1 O px 41 0.157825 2 N py
Vector 58 Occ=0.000000D+00 E= 3.638250D-02
MO Center= -4.3D-01, 5.2D-01, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.360103 14 N px 275 0.313839 10 C s
365 0.307740 14 N px 372 -0.253508 14 N s
427 -0.240677 16 O px 398 -0.237874 15 O px
271 0.228654 10 C s 499 -0.215744 22 H s
423 -0.211749 16 O px 394 -0.209722 15 O px
Vector 59 Occ=0.000000D+00 E= 8.281600D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.309787 10 C s 479 -2.061310 20 H s
220 1.760754 8 C pz 489 -1.675542 21 H s
219 1.299371 8 C py 499 -1.288254 22 H s
161 -1.144118 6 C py 459 -1.126592 18 H s
271 0.910065 10 C s 372 -0.847171 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034600D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.824391 17 H s 133 -2.773937 5 C pz
479 -2.400241 20 H s 459 2.271710 18 H s
131 -2.174823 5 C px 275 2.010021 10 C s
102 1.795624 4 C px 161 1.789639 6 C py
217 -1.517558 8 C s 43 -1.404631 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103853D-01
MO Center= -1.3D+00, -3.3D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.993860 13 H s 161 2.836672 6 C py
459 2.420670 18 H s 335 2.325434 12 C py
479 -2.203810 20 H s 489 2.105595 21 H s
469 -1.829329 19 H s 133 -1.268600 5 C pz
449 1.187464 17 H s 131 -1.066967 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165591D-01
MO Center= -3.7D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.393226 10 C s 459 3.734686 18 H s
479 3.461344 20 H s 499 -3.419993 22 H s
219 3.007097 8 C py 352 -2.997320 13 H s
335 2.978438 12 C py 217 -2.532060 8 C s
489 -2.469921 21 H s 103 -2.011430 4 C py
Vector 63 Occ=0.000000D+00 E= 1.280987D-01
MO Center= -4.4D-01, 1.7D-01, 3.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.322656 13 H s 335 -3.263013 12 C py
275 2.978827 10 C s 220 2.909827 8 C pz
479 2.578182 20 H s 449 2.396631 17 H s
307 -2.371083 11 C pz 489 -2.304240 21 H s
469 -2.009135 19 H s 333 -1.877645 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300135D-01
MO Center= 6.0D-01, -1.5D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.521071 17 H s 133 -5.313006 5 C pz
459 -4.754420 18 H s 131 -4.421881 5 C px
352 -4.390338 13 H s 161 -4.172098 6 C py
335 3.728498 12 C py 219 2.758886 8 C py
132 2.093415 5 C py 104 1.999065 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377931D-01
MO Center= 2.4D-01, -9.9D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.562096 18 H s 499 3.260204 22 H s
489 -2.708197 21 H s 352 -2.353787 13 H s
161 2.282683 6 C py 335 1.664719 12 C py
278 1.169286 10 C pz 449 -1.094925 17 H s
131 0.909695 5 C px 334 0.887457 12 C px
Vector 66 Occ=0.000000D+00 E= 1.415158D-01
MO Center= -2.7D-01, -8.5D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.838917 18 H s 161 3.026466 6 C py
499 2.371959 22 H s 104 -2.264266 4 C pz
307 -1.833637 11 C pz 489 -1.743726 21 H s
479 -1.551948 20 H s 219 -1.457310 8 C py
305 -1.390477 11 C px 372 -1.391044 14 N s
Vector 67 Occ=0.000000D+00 E= 1.474025D-01
MO Center= -9.4D-02, -1.9D+00, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.950203 18 H s 219 4.798906 8 C py
43 -3.909013 2 N s 275 3.810373 10 C s
217 -3.128381 8 C s 130 3.045058 5 C s
104 3.026449 4 C pz 131 -3.026465 5 C px
277 2.974331 10 C py 372 -2.894321 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630739D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.695580 2 N s 459 -4.711222 18 H s
102 -4.477764 4 C px 104 -4.242033 4 C pz
161 -3.851172 6 C py 307 -3.540571 11 C pz
449 3.525570 17 H s 489 2.917463 21 H s
372 -2.211171 14 N s 499 -2.206843 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800731D-01
MO Center= -2.5D-01, -1.8D+00, 8.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.804610 18 H s 449 -3.455989 17 H s
160 3.399828 6 C px 131 3.150134 5 C px
133 2.321001 5 C pz 372 2.159096 14 N s
307 2.116460 11 C pz 103 1.992409 4 C py
499 -1.947306 22 H s 335 -1.851805 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811307D-01
MO Center= 5.0D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.319682 6 C py 372 -3.946150 14 N s
307 -3.552935 11 C pz 479 3.492195 20 H s
489 -3.094296 21 H s 459 2.763043 18 H s
276 2.632319 10 C px 306 2.063861 11 C py
430 2.068086 16 O s 275 1.962672 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870571D-01
MO Center= -9.3D-02, 8.6D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.065284 11 C pz 372 5.892935 14 N s
217 -4.359992 8 C s 459 -4.257137 18 H s
161 -4.105777 6 C py 103 -3.717223 4 C py
352 3.612800 13 H s 304 -3.266519 11 C s
159 -2.904420 6 C s 277 2.669710 10 C py
Vector 72 Occ=0.000000D+00 E= 1.901945D-01
MO Center= -3.2D-01, -1.2D+00, 6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.675276 10 C s 161 -5.666316 6 C py
459 -5.023699 18 H s 220 4.970655 8 C pz
219 3.919553 8 C py 278 2.699578 10 C pz
132 2.482860 5 C py 130 -2.407717 5 C s
306 -2.339015 11 C py 102 -2.196854 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979357D-01
MO Center= -7.9D-01, 5.4D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.860933 2 N s 220 -4.922985 8 C pz
275 -4.590452 10 C s 307 4.148673 11 C pz
372 4.017093 14 N s 103 -2.837948 4 C py
217 -2.841540 8 C s 102 -2.747557 4 C px
72 -2.605237 3 O s 160 -2.504666 6 C px
Vector 74 Occ=0.000000D+00 E= 2.007059D-01
MO Center= -1.1D+00, -6.1D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.978581 8 C pz 489 3.869556 21 H s
162 3.821764 6 C pz 131 3.743189 5 C px
130 -3.311229 5 C s 101 -3.198547 4 C s
372 3.153748 14 N s 277 3.077762 10 C py
430 -2.636966 16 O s 132 2.426790 5 C py
Vector 75 Occ=0.000000D+00 E= 2.009427D-01
MO Center= -2.8D-02, -2.6D+00, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.191041 10 C s 161 -7.160555 6 C py
459 -6.384393 18 H s 219 5.964282 8 C py
43 5.270127 2 N s 220 3.987369 8 C pz
102 -3.756197 4 C px 499 -3.418483 22 H s
103 -3.215152 4 C py 217 -2.707793 8 C s
Vector 76 Occ=0.000000D+00 E= 2.099111D-01
MO Center= -5.1D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.884493 6 C pz 217 6.670730 8 C s
131 4.482238 5 C px 459 -4.467969 18 H s
275 -4.064127 10 C s 306 -3.689788 11 C py
159 3.598271 6 C s 336 -2.882848 12 C pz
489 2.792239 21 H s 132 2.720370 5 C py
Vector 77 Occ=0.000000D+00 E= 2.148829D-01
MO Center= -4.9D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.390303 10 C s 372 -6.742761 14 N s
307 -6.447024 11 C pz 161 4.748709 6 C py
479 -4.736545 20 H s 220 4.696291 8 C pz
132 4.143157 5 C py 401 4.059687 15 O s
101 -3.711619 4 C s 104 -3.680881 4 C pz
Vector 78 Occ=0.000000D+00 E= 2.196779D-01
MO Center= -2.7D-02, 1.4D-03, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.260660 10 C s 401 -4.667324 15 O s
132 3.404414 5 C py 499 -3.380017 22 H s
334 -3.331072 12 C px 372 3.293498 14 N s
102 2.986979 4 C px 305 2.956489 11 C px
374 2.758206 14 N py 489 -2.611744 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211636D-01
MO Center= -5.6D-01, -5.2D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.306279 14 N s 43 7.000662 2 N s
307 -6.695087 11 C pz 104 -6.552937 4 C pz
219 5.553620 8 C py 160 5.416270 6 C px
220 4.737435 8 C pz 479 3.401794 20 H s
336 3.359107 12 C pz 133 3.341181 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.286624D-01
MO Center= 3.2D-01, -7.6D-01, 2.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.832642 8 C py 275 10.504769 10 C s
217 -9.792500 8 C s 131 -7.756571 5 C px
335 7.578901 12 C py 103 -6.620115 4 C py
162 -6.594264 6 C pz 305 6.340851 11 C px
133 -5.447336 5 C pz 352 -5.454286 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336842D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.124513 10 C s 217 -8.040507 8 C s
132 -7.376980 5 C py 220 -6.742546 8 C pz
131 -6.156776 5 C px 104 6.050639 4 C pz
219 5.805993 8 C py 130 5.425547 5 C s
159 -5.149462 6 C s 305 5.026910 11 C px
Vector 82 Occ=0.000000D+00 E= 2.396091D-01
MO Center= 2.3D-01, 2.8D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.602212 2 N s 220 6.054003 8 C pz
102 -5.921451 4 C px 131 5.766429 5 C px
161 4.228704 6 C py 101 -3.877617 4 C s
72 -3.827677 3 O s 14 -3.700134 1 O s
104 -3.716539 4 C pz 218 3.472964 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412450D-01
MO Center= 6.2D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.414359 12 C py 352 -8.258501 13 H s
43 6.158262 2 N s 218 5.503759 8 C px
275 -3.665004 10 C s 499 3.588188 22 H s
161 3.424492 6 C py 306 -3.281267 11 C py
334 3.296750 12 C px 305 -3.229391 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443180D-01
MO Center= -1.3D-01, -1.0D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.679909 10 C s 449 6.441441 17 H s
459 -5.752367 18 H s 217 -5.545596 8 C s
161 -4.782647 6 C py 103 -4.393518 4 C py
306 4.174172 11 C py 133 -4.050547 5 C pz
132 3.807660 5 C py 131 -3.776631 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517006D-01
MO Center= -7.8D-01, -7.7D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.011296 6 C pz 160 7.113409 6 C px
130 -6.383980 5 C s 335 -5.491591 12 C py
430 5.147483 16 O s 103 5.033293 4 C py
219 -4.573485 8 C py 218 -4.542441 8 C px
217 4.483796 8 C s 131 4.325297 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525295D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.876103 5 C pz 449 -9.982550 17 H s
459 8.716551 18 H s 43 6.751817 2 N s
161 6.452284 6 C py 131 6.062477 5 C px
104 -5.931367 4 C pz 275 5.587663 10 C s
220 3.248232 8 C pz 336 2.791153 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.586952D-01
MO Center= 7.2D-02, -3.8D-01, 8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.610597 6 C pz 131 10.451263 5 C px
220 9.602903 8 C pz 217 8.863791 8 C s
159 6.700269 6 C s 130 -6.565544 5 C s
104 -6.101242 4 C pz 459 -6.026663 18 H s
101 -5.968937 4 C s 103 5.920645 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678066D-01
MO Center= -3.5D-01, 7.6D-02, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.176222 5 C px 305 -9.449502 11 C px
102 -7.562763 4 C px 162 7.330198 6 C pz
132 6.144512 5 C py 372 -5.758973 14 N s
217 5.120287 8 C s 101 -4.403343 4 C s
219 -4.326507 8 C py 130 -4.193273 5 C s
Vector 89 Occ=0.000000D+00 E= 2.683050D-01
MO Center= -4.0D-01, -8.4D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.590268 14 N s 160 8.078710 6 C px
162 7.418483 6 C pz 130 -6.198568 5 C s
218 -6.131883 8 C px 430 -5.779834 16 O s
489 -5.741706 21 H s 217 5.213636 8 C s
459 5.128063 18 H s 306 -4.690932 11 C py
Vector 90 Occ=0.000000D+00 E= 2.774206D-01
MO Center= -2.0D-01, -4.2D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.535881 6 C pz 336 -7.760258 12 C pz
131 7.590154 5 C px 217 5.757829 8 C s
307 4.995631 11 C pz 219 -4.523302 8 C py
132 4.322209 5 C py 102 -4.112999 4 C px
352 -4.016184 13 H s 103 3.849311 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828106D-01
MO Center= 2.4D-01, -1.0D+00, -8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.259892 5 C py 14 6.742793 1 O s
336 -5.881687 12 C pz 45 5.780290 2 N py
334 -5.652779 12 C px 46 -5.314581 2 N pz
162 4.798118 6 C pz 218 -4.686651 8 C px
104 4.405074 4 C pz 72 -4.382461 3 O s
Vector 92 Occ=0.000000D+00 E= 2.856275D-01
MO Center= -2.2D-01, -5.7D-02, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.055474 14 N s 220 -11.541962 8 C pz
307 10.579818 11 C pz 132 -6.529620 5 C py
217 -6.084282 8 C s 131 -6.039858 5 C px
159 -5.890940 6 C s 72 5.152461 3 O s
162 -5.113216 6 C pz 45 -4.878664 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867371D-01
MO Center= 1.6D-01, 3.2D-02, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.196993 5 C px 217 21.271119 8 C s
220 19.732827 8 C pz 132 18.637629 5 C py
104 -18.283732 4 C pz 162 17.963585 6 C pz
160 17.496742 6 C px 307 -16.919684 11 C pz
130 -15.855755 5 C s 101 -15.272043 4 C s
Vector 94 Occ=0.000000D+00 E= 2.911864D-01
MO Center= 4.5D-01, 1.8D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.183378 2 N s 102 -8.931970 4 C px
161 -8.238224 6 C py 219 8.176519 8 C py
372 6.867892 14 N s 306 -6.006060 11 C py
103 -5.682904 4 C py 14 -5.424606 1 O s
459 -5.186284 18 H s 104 -5.137418 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.957497D-01
MO Center= -2.2D-01, 6.7D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.095529 11 C pz 103 -10.838297 4 C py
161 -8.473421 6 C py 220 -8.457793 8 C pz
217 -7.808153 8 C s 372 7.846829 14 N s
219 7.668376 8 C py 45 6.793881 2 N py
72 -6.693183 3 O s 104 6.100488 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025927D-01
MO Center= 1.9D-02, -7.9D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.743845 2 N s 220 -10.213125 8 C pz
219 -8.902537 8 C py 372 -8.900184 14 N s
102 -8.693582 4 C px 306 7.716817 11 C py
275 -7.452634 10 C s 104 -6.867891 4 C pz
14 -6.810592 1 O s 307 -6.609409 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.070634D-01
MO Center= -2.4D-01, -1.5D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.836800 5 C px 372 13.170743 14 N s
307 11.598243 11 C pz 162 11.013211 6 C pz
219 -8.743692 8 C py 336 -8.236599 12 C pz
130 -8.193855 5 C s 217 8.111977 8 C s
43 7.027635 2 N s 101 -6.725769 4 C s
Vector 98 Occ=0.000000D+00 E= 3.141756D-01
MO Center= 4.5D-01, -4.6D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.571182 8 C py 307 7.072790 11 C pz
372 6.841549 14 N s 161 -5.974897 6 C py
217 -5.660104 8 C s 131 -5.343046 5 C px
306 -5.193839 11 C py 275 4.842546 10 C s
159 -4.643951 6 C s 103 -4.553412 4 C py
Vector 99 Occ=0.000000D+00 E= 3.247030D-01
MO Center= 3.2D-01, 9.3D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.248223 2 N s 104 -6.185447 4 C pz
220 5.703905 8 C pz 372 -5.267182 14 N s
162 5.044854 6 C pz 102 -4.622434 4 C px
307 -4.163475 11 C pz 97 -3.814229 4 C s
130 -3.775764 5 C s 459 -3.786253 18 H s
Vector 100 Occ=0.000000D+00 E= 3.305371D-01
MO Center= -5.3D-01, -5.8D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.792587 10 C s 219 10.891878 8 C py
162 -7.456824 6 C pz 336 7.214449 12 C pz
307 -7.002822 11 C pz 43 -6.569608 2 N s
217 -6.293107 8 C s 160 -5.906516 6 C px
220 5.709798 8 C pz 130 5.627964 5 C s
Vector 101 Occ=0.000000D+00 E= 3.351355D-01
MO Center= 2.0D-01, -5.4D-01, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.921221 8 C s 219 -18.075059 8 C py
103 15.012890 4 C py 43 -13.830139 2 N s
162 13.554475 6 C pz 131 12.318040 5 C px
160 12.048582 6 C px 130 -11.106701 5 C s
372 10.593819 14 N s 161 10.216997 6 C py
Vector 102 Occ=0.000000D+00 E= 3.404396D-01
MO Center= 4.0D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.293686 8 C s 104 10.178369 4 C pz
131 -9.947831 5 C px 162 -9.008929 6 C pz
372 8.747871 14 N s 219 8.670396 8 C py
220 -7.907112 8 C pz 307 7.541663 11 C pz
132 -7.178146 5 C py 130 6.973269 5 C s
Vector 103 Occ=0.000000D+00 E= 3.454690D-01
MO Center= -5.5D-01, -6.2D-02, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.822213 14 N s 43 6.937481 2 N s
401 -5.709126 15 O s 307 5.412911 11 C pz
304 -3.788207 11 C s 306 -3.591331 11 C py
159 -3.556772 6 C s 213 -3.480440 8 C s
374 3.488802 14 N py 132 -3.170050 5 C py
Vector 104 Occ=0.000000D+00 E= 3.534211D-01
MO Center= -4.1D-01, -3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.176024 10 C s 220 8.496362 8 C pz
307 -8.011299 11 C pz 104 -7.449582 4 C pz
43 6.298496 2 N s 336 5.634724 12 C pz
133 4.310915 5 C pz 306 3.807351 11 C py
271 3.620540 10 C s 305 -3.466696 11 C px
Vector 105 Occ=0.000000D+00 E= 3.622032D-01
MO Center= -1.4D-01, -5.1D-02, -8.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.718188 8 C pz 275 13.033794 10 C s
131 10.955411 5 C px 307 -10.875313 11 C pz
132 9.993298 5 C py 101 -9.506943 4 C s
130 -8.928995 5 C s 160 8.826681 6 C px
162 8.841100 6 C pz 217 7.777099 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687859D-01
MO Center= -1.3D-01, -1.7D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.379252 5 C px 217 9.707424 8 C s
372 -7.284652 14 N s 220 7.023361 8 C pz
132 6.897163 5 C py 162 6.626195 6 C pz
101 -6.397919 4 C s 307 -6.251498 11 C pz
103 6.013723 4 C py 305 -5.908478 11 C px
Vector 107 Occ=0.000000D+00 E= 3.722329D-01
MO Center= -2.3D-01, 1.1D-01, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.762624 14 N s 14 -4.071962 1 O s
46 4.034809 2 N pz 336 3.964058 12 C pz
133 3.805008 5 C pz 45 -3.619970 2 N py
307 3.610543 11 C pz 104 -3.527435 4 C pz
132 -3.220266 5 C py 72 3.180177 3 O s
Vector 108 Occ=0.000000D+00 E= 3.791230D-01
MO Center= 1.9D-01, 5.7D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.036861 12 C pz 131 -6.906371 5 C px
217 -6.601766 8 C s 103 -5.993394 4 C py
334 5.817007 12 C px 374 4.998759 14 N py
101 4.891464 4 C s 219 4.892242 8 C py
220 -4.531834 8 C pz 307 -4.459482 11 C pz
Vector 109 Occ=0.000000D+00 E= 3.812534D-01
MO Center= 5.9D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.030156 5 C px 220 13.889131 8 C pz
217 11.904657 8 C s 162 10.082495 6 C pz
132 9.871799 5 C py 306 -8.749795 11 C py
104 -8.504971 4 C pz 160 8.096607 6 C px
161 -8.030777 6 C py 101 -7.887666 4 C s
Vector 110 Occ=0.000000D+00 E= 3.852234D-01
MO Center= -4.8D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.037370 5 C px 220 9.476646 8 C pz
130 -9.171245 5 C s 162 8.843209 6 C pz
217 8.809072 8 C s 336 -8.570968 12 C pz
275 -8.333875 10 C s 160 8.216670 6 C px
218 -7.973200 8 C px 132 7.509367 5 C py
Vector 111 Occ=0.000000D+00 E= 3.923014D-01
MO Center= 7.8D-03, -3.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.768503 10 C s 217 -7.738299 8 C s
219 7.505757 8 C py 132 -7.000092 5 C py
305 5.503657 11 C px 162 -4.482376 6 C pz
159 -4.454727 6 C s 307 4.410890 11 C pz
131 -4.069020 5 C px 130 3.993462 5 C s
Vector 112 Occ=0.000000D+00 E= 3.941077D-01
MO Center= 2.1D-01, 7.6D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.971333 6 C py 219 8.614672 8 C py
130 8.352957 5 C s 220 -7.928272 8 C pz
104 7.230568 4 C pz 101 6.744520 4 C s
43 -5.506448 2 N s 162 -5.485072 6 C pz
307 5.393971 11 C pz 372 -5.093814 14 N s
Vector 113 Occ=0.000000D+00 E= 3.967963D-01
MO Center= 2.4D-01, 3.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.097851 10 C s 220 9.747716 8 C pz
219 8.544655 8 C py 132 5.149326 5 C py
307 -4.988053 11 C pz 335 4.947953 12 C py
306 -4.149409 11 C py 130 -4.121741 5 C s
104 -3.772405 4 C pz 162 3.729540 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.016789D-01
MO Center= -2.2D-01, -1.3D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.228825 10 C s 220 10.425733 8 C pz
218 -9.139088 8 C px 335 -8.909764 12 C py
161 -8.114178 6 C py 130 -7.829459 5 C s
162 7.852574 6 C pz 334 -7.748972 12 C px
305 7.218765 11 C px 352 7.117692 13 H s
Vector 115 Occ=0.000000D+00 E= 4.160490D-01
MO Center= -6.6D-01, -2.5D-01, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.790797 8 C pz 307 -15.866456 11 C pz
103 12.528508 4 C py 217 11.840752 8 C s
130 -10.053918 5 C s 372 -10.003716 14 N s
104 -9.677738 4 C pz 162 9.529386 6 C pz
101 -9.072470 4 C s 160 8.665304 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180522D-01
MO Center= 2.3D-01, 7.2D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.040543 10 C s 335 5.323305 12 C py
336 -5.155496 12 C pz 133 -4.842735 5 C pz
104 4.642756 4 C pz 305 4.156810 11 C px
352 -4.161473 13 H s 271 3.587623 10 C s
155 3.374797 6 C s 449 3.277786 17 H s
Vector 117 Occ=0.000000D+00 E= 4.225306D-01
MO Center= -3.0D-01, -4.8D-01, 7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.673238 6 C py 459 7.725015 18 H s
307 -7.632688 11 C pz 217 -6.484365 8 C s
305 5.868840 11 C px 14 5.535030 1 O s
45 5.349387 2 N py 306 5.233689 11 C py
46 -4.846724 2 N pz 162 -4.681877 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.239114D-01
MO Center= -7.9D-01, -7.1D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.122986 6 C py 220 7.424883 8 C pz
103 7.360633 4 C py 307 -6.392855 11 C pz
217 5.669499 8 C s 459 5.603689 18 H s
372 -5.183096 14 N s 131 5.116541 5 C px
335 -4.712446 12 C py 133 4.639261 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.337139D-01
MO Center= -2.5D-01, -1.9D-01, 8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.691876 14 N py 217 7.446880 8 C s
104 -6.839056 4 C pz 131 6.297811 5 C px
133 6.306917 5 C pz 430 6.282439 16 O s
219 -6.202951 8 C py 306 -6.179461 11 C py
401 -6.134550 15 O s 449 -4.686427 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386658D-01
MO Center= 2.5D-01, -3.3D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.070278 5 C py 220 8.128678 8 C pz
217 6.305312 8 C s 162 6.129791 6 C pz
449 6.035973 17 H s 336 -5.458163 12 C pz
160 5.280921 6 C px 161 -5.154405 6 C py
126 -4.939386 5 C s 102 4.776248 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430640D-01
MO Center= -2.4D-01, 3.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.885675 12 C py 306 -8.312059 11 C py
219 7.814821 8 C py 46 -5.775292 2 N pz
72 -4.326439 3 O s 45 4.156155 2 N py
329 4.141379 12 C s 275 4.030409 10 C s
104 3.945947 4 C pz 14 3.731198 1 O s
Vector 122 Occ=0.000000D+00 E= 4.451338D-01
MO Center= -1.0D-01, 1.3D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.410999 6 C pz 132 10.200076 5 C py
131 8.958003 5 C px 219 -8.730523 8 C py
217 7.521416 8 C s 220 7.283013 8 C pz
130 -6.232365 5 C s 305 -5.926363 11 C px
101 -5.737758 4 C s 104 -5.748479 4 C pz
Vector 123 Occ=0.000000D+00 E= 4.512334D-01
MO Center= -2.5D-02, -3.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.295806 4 C pz 220 -8.620065 8 C pz
133 -7.212773 5 C pz 372 -7.184516 14 N s
219 6.982286 8 C py 374 6.771654 14 N py
336 -6.450947 12 C pz 335 5.460802 12 C py
430 5.417044 16 O s 306 -5.240751 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527402D-01
MO Center= -1.1D+00, -1.1D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.405990 10 C s 218 9.066269 8 C px
220 -6.963194 8 C pz 160 -6.736308 6 C px
375 5.810425 14 N pz 305 -5.384146 11 C px
130 4.828629 5 C s 372 -4.798756 14 N s
307 -4.733040 11 C pz 430 4.487559 16 O s
Vector 125 Occ=0.000000D+00 E= 4.587167D-01
MO Center= -1.6D+00, -7.3D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.849113 8 C pz 307 -9.692253 11 C pz
217 7.350073 8 C s 159 7.043044 6 C s
188 -4.832669 7 O s 131 4.569417 5 C px
213 4.211683 8 C s 248 -4.033396 9 O py
499 -4.002541 22 H s 373 -3.934953 14 N px
Vector 126 Occ=0.000000D+00 E= 4.641316D-01
MO Center= -5.7D-01, 4.0D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.708023 8 C pz 43 8.242668 2 N s
307 -8.051281 11 C pz 14 -5.979525 1 O s
162 -5.905569 6 C pz 372 -5.236902 14 N s
102 5.017826 4 C px 104 -4.680195 4 C pz
375 4.205961 14 N pz 335 4.103557 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672510D-01
MO Center= 2.7D-01, -5.1D-02, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.174683 8 C s 103 14.084934 4 C py
219 -12.874131 8 C py 131 12.074725 5 C px
162 10.388314 6 C pz 220 9.269706 8 C pz
130 -9.044979 5 C s 101 -8.050467 4 C s
45 -7.795182 2 N py 159 7.831856 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743397D-01
MO Center= -7.4D-02, -3.9D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.269268 5 C px 43 10.114841 2 N s
162 8.730193 6 C pz 217 7.121599 8 C s
336 -6.985044 12 C pz 72 -5.763057 3 O s
133 5.322920 5 C pz 449 -5.314492 17 H s
219 -5.151901 8 C py 102 -4.843243 4 C px
Vector 129 Occ=0.000000D+00 E= 4.778154D-01
MO Center= -1.8D-01, -2.1D-02, -5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.445663 8 C pz 131 8.882224 5 C px
217 7.239619 8 C s 372 -7.052768 14 N s
43 7.006641 2 N s 101 -6.300779 4 C s
130 -5.515405 5 C s 375 -5.405366 14 N pz
103 5.097109 4 C py 132 4.949506 5 C py
Vector 130 Occ=0.000000D+00 E= 4.812905D-01
MO Center= 1.2D-01, 4.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.924839 8 C pz 104 -11.586316 4 C pz
131 9.851818 5 C px 372 9.200981 14 N s
307 -9.075716 11 C pz 217 8.226973 8 C s
130 -6.963681 5 C s 132 6.765479 5 C py
162 6.738645 6 C pz 101 -6.501502 4 C s
Vector 131 Occ=0.000000D+00 E= 4.864768D-01
MO Center= -8.3D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.388638 14 N s 43 8.019845 2 N s
430 -6.073137 16 O s 161 5.694394 6 C py
220 -5.353650 8 C pz 307 5.208643 11 C pz
219 -4.231707 8 C py 459 4.250429 18 H s
335 4.033697 12 C py 218 -3.976542 8 C px
Vector 132 Occ=0.000000D+00 E= 4.929575D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 16.017931 6 C px 131 15.002115 5 C px
217 13.969852 8 C s 220 12.583370 8 C pz
132 12.086776 5 C py 101 -10.635921 4 C s
133 9.918142 5 C pz 162 9.871420 6 C pz
130 -9.770180 5 C s 334 -9.600742 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993068D-01
MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.688020 14 N s 162 -8.124270 6 C pz
220 -8.098029 8 C pz 218 7.781206 8 C px
188 7.341693 7 O s 217 -7.304403 8 C s
307 6.671596 11 C pz 401 -6.466412 15 O s
430 -6.177327 16 O s 132 -5.987291 5 C py
Vector 134 Occ=0.000000D+00 E= 5.043165D-01
MO Center= 6.4D-03, 8.7D-03, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.137920 14 N s 43 12.963709 2 N s
217 -9.255087 8 C s 103 -8.880991 4 C py
131 -8.347907 5 C px 160 -8.236715 6 C px
72 -8.068558 3 O s 430 -6.972793 16 O s
130 6.287071 5 C s 162 -6.220631 6 C pz
center of mass
--------------
x = -0.11335316 y = -0.08064076 z = 0.03788323
moments of inertia (a.u.)
------------------
4222.450852460821 -836.765795653541 -1137.692604806507
-836.765795653541 4203.742296125964 -245.305495633824
-1137.692604806507 -245.305495633824 2945.295775636286
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.094710 7.848569 7.848569 -15.602429
1 0 1 0 -0.967462 8.962292 8.962292 -18.892046
1 0 0 1 -0.619387 -1.706577 -1.706577 2.793766
2 2 0 0 -83.650359 -416.644700 -416.644700 749.639041
2 1 1 0 -8.204690 -222.487765 -222.487765 436.770840
2 1 0 1 -9.471727 -290.477760 -290.477760 571.483793
2 0 2 0 -74.002474 -443.243599 -443.243599 812.484725
2 0 1 1 3.327687 -70.620031 -70.620031 144.567748
2 0 0 2 -90.486388 -753.565430 -753.565430 1416.644471
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.351530 0.711770 5.738796 -0.000065 0.000116 -0.000170
2 N 3.554913 1.854531 3.871393 0.000020 -0.000359 0.000342
3 O 4.372467 3.942550 3.233180 0.000086 0.000234 -0.000074
4 C 1.556671 0.680954 2.350575 -0.000020 -0.000014 -0.000107
5 C 0.587993 -1.624014 3.115196 0.000028 -0.000065 0.000000
6 C -1.716442 -2.602396 1.888100 0.000000 0.000018 0.000065
7 O -4.105734 -1.833948 3.230723 -0.000067 0.000035 -0.000019
8 C -1.732935 -1.847844 -0.813543 0.000051 0.000045 -0.000053
9 O -3.094287 -3.359116 -2.444801 0.000009 -0.000028 -0.000008
10 C -1.641152 -5.205781 -3.761265 -0.000084 0.000022 0.000026
11 C -0.704214 0.469822 -1.497624 -0.000103 -0.000101 0.000009
12 C 0.831508 1.900496 0.126838 -0.000058 0.000045 -0.000018
13 H 1.507890 3.741120 -0.388131 0.000086 0.000035 0.000000
14 N -1.141396 1.536456 -4.007616 0.000006 -0.000217 -0.000111
15 O -1.378171 3.847278 -4.180768 -0.000005 0.000121 -0.000015
16 O -1.235094 0.110938 -5.842703 0.000011 0.000094 0.000126
17 H 1.402720 -2.603997 4.702264 -0.000059 0.000050 0.000036
18 H -1.857574 -4.651184 2.040671 0.000059 0.000005 -0.000060
19 H -4.017269 -0.024034 3.393318 0.000040 -0.000049 0.000044
20 H -2.966264 -6.279387 -4.914731 0.000012 0.000019 -0.000006
21 H -0.701324 -6.484951 -2.435148 0.000044 0.000020 -0.000010
22 H -0.239481 -4.309730 -4.975993 0.000008 -0.000028 0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.74 |
----------------------------------------
| WALL | 0.01 | 19.36 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -831.89955652 -7.2D-07 0.00026 0.00004 0.00164 0.00612 3912.6
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 1.23285 -0.00022
2 Stretch 2 3 1.23374 0.00026
3 Stretch 2 4 1.46680 0.00008
4 Stretch 4 5 1.38356 0.00001
5 Stretch 4 12 1.39588 0.00004
6 Stretch 5 6 1.47539 -0.00003
7 Stretch 5 17 1.07710 -0.00002
8 Stretch 6 7 1.50624 0.00003
9 Stretch 6 8 1.48439 0.00003
10 Stretch 6 18 1.08974 -0.00001
11 Stretch 7 19 0.96276 -0.00004
12 Stretch 8 9 1.37975 0.00000
13 Stretch 8 11 1.38981 -0.00006
14 Stretch 9 10 1.42533 -0.00004
15 Stretch 10 20 1.08952 -0.00001
16 Stretch 10 21 1.09453 0.00000
17 Stretch 10 22 1.09005 -0.00001
18 Stretch 11 12 1.40448 0.00007
19 Stretch 11 14 1.46161 -0.00000
20 Stretch 12 13 1.07288 0.00006
21 Stretch 14 15 1.23265 0.00012
22 Stretch 14 16 1.23066 -0.00016
23 Bend 1 2 3 122.60297 -0.00000
24 Bend 1 2 4 118.59445 0.00002
25 Bend 2 4 5 118.67853 -0.00003
26 Bend 2 4 12 117.70844 0.00003
27 Bend 3 2 4 118.80257 -0.00001
28 Bend 4 5 6 119.13554 0.00000
29 Bend 4 5 17 120.27735 0.00000
30 Bend 4 12 11 115.20333 -0.00003
31 Bend 4 12 13 122.82912 -0.00001
32 Bend 5 4 12 123.52303 -0.00000
33 Bend 5 6 7 113.04537 -0.00001
34 Bend 5 6 8 109.53343 0.00002
35 Bend 5 6 18 111.91070 -0.00000
36 Bend 6 5 17 120.33528 -0.00000
37 Bend 6 7 19 105.65905 -0.00002
38 Bend 6 8 9 116.72600 -0.00002
39 Bend 6 8 11 119.07378 0.00002
40 Bend 7 6 8 112.13214 0.00000
41 Bend 7 6 18 100.14386 0.00001
42 Bend 8 6 18 109.79005 -0.00002
43 Bend 8 9 10 114.92889 0.00000
44 Bend 8 11 12 122.88182 -0.00000
45 Bend 8 11 14 121.02986 -0.00000
46 Bend 9 8 11 123.57615 0.00000
47 Bend 9 10 20 106.50523 0.00000
48 Bend 9 10 21 110.84151 0.00001
49 Bend 9 10 22 110.92184 0.00001
50 Bend 11 12 13 121.79941 0.00004
51 Bend 11 14 15 117.82299 0.00001
52 Bend 11 14 16 119.12627 -0.00001
53 Bend 12 11 14 116.08007 0.00001
54 Bend 15 14 16 123.04766 -0.00000
55 Bend 20 10 21 109.21695 0.00001
56 Bend 20 10 22 109.53618 -0.00001
57 Bend 21 10 22 109.75017 -0.00002
58 Torsion 1 2 4 5 2.02118 0.00000
59 Torsion 1 2 4 12 -174.65222 -0.00000
60 Torsion 2 4 5 6 169.00618 -0.00000
61 Torsion 2 4 5 17 -5.24898 0.00000
62 Torsion 2 4 12 11 167.87715 0.00001
63 Torsion 2 4 12 13 -7.48269 0.00001
64 Torsion 3 2 4 5 -178.00230 0.00000
65 Torsion 3 2 4 12 5.32430 -0.00000
66 Torsion 4 5 6 7 -91.45050 -0.00002
67 Torsion 4 5 6 8 34.37685 -0.00001
68 Torsion 4 5 6 18 156.37667 -0.00003
69 Torsion 4 12 11 8 8.71524 -0.00001
70 Torsion 4 12 11 14 -170.24786 -0.00000
71 Torsion 5 4 12 11 -8.62181 0.00001
72 Torsion 5 4 12 13 176.01834 0.00001
73 Torsion 5 6 7 19 52.91539 -0.00001
74 Torsion 5 6 8 9 154.52776 -0.00000
75 Torsion 5 6 8 11 -34.20119 -0.00000
76 Torsion 6 5 4 12 -14.52682 0.00000
77 Torsion 6 8 9 10 -96.63489 -0.00001
78 Torsion 6 8 11 12 14.14791 -0.00000
79 Torsion 6 8 11 14 -166.93895 -0.00001
80 Torsion 7 6 5 17 82.80125 -0.00002
81 Torsion 7 6 8 9 -79.12364 -0.00000
82 Torsion 7 6 8 11 92.14741 -0.00000
83 Torsion 8 6 5 17 -151.37140 -0.00001
84 Torsion 8 6 7 19 -71.50605 -0.00003
85 Torsion 8 9 10 20 178.21534 -0.00000
86 Torsion 8 9 10 21 59.52138 -0.00002
87 Torsion 8 9 10 22 -62.66258 -0.00000
88 Torsion 8 11 12 13 -175.87235 -0.00002
89 Torsion 8 11 14 15 144.16532 0.00001
90 Torsion 8 11 14 16 -36.45431 0.00000
91 Torsion 9 8 6 18 31.26638 0.00001
92 Torsion 9 8 11 12 -175.21528 -0.00001
93 Torsion 9 8 11 14 3.69785 -0.00001
94 Torsion 10 9 8 11 92.52556 -0.00001
95 Torsion 11 8 6 18 -157.46257 0.00001
96 Torsion 12 4 5 17 171.21802 0.00001
97 Torsion 12 11 14 15 -36.85088 -0.00000
98 Torsion 12 11 14 16 142.52949 -0.00000
99 Torsion 13 12 11 14 5.16455 -0.00001
100 Torsion 17 5 6 18 -29.37158 -0.00003
101 Torsion 18 6 7 19 172.12962 -0.00002
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.73503E-07
Largest S eigenvalue : 6.11514E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.74D-07 1.53D-06 2.23D-06 5.55D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3742.4
Time prior to 1st pass: 3742.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995531131 -1.86D+03 2.27D-05 2.51D-05 3752.2
d= 0,ls=0.0,diis 2 -831.8995569926 -3.88D-06 6.05D-06 1.38D-06 3762.0
d= 0,ls=0.0,diis 3 -831.8995563249 6.68D-07 4.28D-06 6.87D-06 3771.7
Total DFT energy = -831.899556324905
One electron energy = -3196.881438086777
Coulomb energy = 1441.979223087779
Exchange-Corr. energy = -106.109050017969
Nuclear repulsion energy = 1029.111708692062
Numeric. integr. density = 112.000032075044
Total iterative time = 29.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004205D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452642 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107965D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389617 14 N s 422 0.269701 16 O s
393 0.265560 15 O s 368 0.164162 14 N s
426 0.158624 16 O s 397 0.152181 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101916D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390562 2 N s 6 0.268460 1 O s
64 0.266695 3 O s 10 0.157736 1 O s
68 0.155764 3 O s 39 0.150503 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397685D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.438998 9 O s 242 0.276875 9 O s
393 -0.181491 15 O s 422 0.158460 16 O s
Vector 19 Occ=2.000000D+00 E=-9.305561D-01
MO Center= -8.3D-01, 3.3D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.322456 16 O s 393 0.311074 15 O s
238 0.239566 9 O s 426 -0.231497 16 O s
397 0.219105 15 O s 366 0.165193 14 N py
242 0.158925 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265625D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356826 1 O s 64 -0.358187 3 O s
10 0.264090 1 O s 68 -0.265004 3 O s
37 -0.164354 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708403D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503076 7 O s 184 0.348004 7 O s
176 -0.170748 7 O s 151 0.168310 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489788D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251369 11 C s 93 0.241269 4 C s
325 0.212290 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938483D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248642 4 C s 296 -0.242449 11 C s
372 0.157822 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439291D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267320 6 C s 209 0.203748 8 C s
122 0.161169 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000610D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351396 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759333D-01
MO Center= 8.6D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286810 12 C s 364 -0.221121 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362068D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.210993 5 C s 209 0.206973 8 C s
267 0.199237 10 C s 35 0.194832 2 N s
238 -0.163804 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008455D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249817 6 C s 325 0.171863 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587795D-01
MO Center= 4.6D-02, 4.3D-01, -8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217847 16 O s 422 0.200616 16 O s
364 -0.195481 14 N s 397 0.168581 15 O s
393 0.159112 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449718D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191195 1 O s 68 0.181556 3 O s
6 0.174574 1 O s 64 0.165234 3 O s
35 -0.161762 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171073D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272646 14 N px 361 0.179437 14 N px
220 0.175838 8 C pz 369 0.172430 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088113D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229269 2 N px 38 -0.193469 2 N pz
32 0.150494 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041984D-01
MO Center= -4.4D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143017 9 O pz 240 0.138925 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015934D-01
MO Center= 5.8D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215341 15 O s 366 0.197231 14 N py
395 -0.184490 15 O py 426 0.182102 16 O s
393 -0.178975 15 O s 425 -0.156624 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929998D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224713 1 O s 68 -0.196320 3 O s
6 0.179896 1 O s 9 0.161684 1 O pz
37 0.158064 2 N py 64 -0.156181 3 O s
38 -0.153599 2 N pz 66 -0.153673 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815301D-01
MO Center= 3.1D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188413 4 C s
Vector 37 Occ=2.000000D+00 E=-3.680242D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211918 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552346D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160022 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494284D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191872 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186876D-01
MO Center= -3.6D-01, -1.1D+00, -6.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.149906 10 C py
Vector 41 Occ=2.000000D+00 E=-3.076979D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184103 6 C py 181 0.160290 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016601D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.146840 12 C py 123 0.133487 5 C px
209 0.133598 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629066D-01
MO Center= -8.2D-02, -6.2D-01, 8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166702 17 H s 125 0.155519 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441755D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243543 9 O px 243 0.213681 9 O px
235 0.168033 9 O px 268 -0.159742 10 C px
477 0.157710 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354108D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178490 7 O py 184 -0.175300 7 O s
457 0.154260 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172266D-01
MO Center= -3.5D-01, 6.9D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144786 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020828D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224669 15 O px 398 0.202834 15 O px
425 0.177650 16 O pz 423 -0.163997 16 O px
396 0.158505 15 O pz 429 0.156759 16 O pz
390 0.155019 15 O px
Vector 48 Occ=2.000000D+00 E=-1.975317D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245141 16 O px 372 0.237287 14 N s
427 -0.223982 16 O px 394 0.208280 15 O px
398 0.191062 15 O px 307 0.182654 11 C pz
419 -0.168841 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948511D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237186 3 O px 69 0.216845 3 O px
7 -0.201992 1 O px 9 0.183622 1 O pz
11 -0.184518 1 O px 13 0.165619 1 O pz
67 -0.165185 3 O pz 61 0.163186 3 O px
71 -0.150433 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923560D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187772 3 O pz 7 0.181962 1 O px
71 0.179952 3 O pz 11 0.164103 1 O px
43 0.164051 2 N s 65 0.161386 3 O px
396 0.155140 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795167D-01
MO Center= -7.1D-01, 2.6D-01, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.237361 16 O py 396 0.229222 15 O pz
400 0.216496 15 O pz 428 0.213672 16 O py
420 0.166306 16 O py 392 0.158431 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751870D-01
MO Center= -1.2D+00, -5.9D-01, -6.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.178747 8 C py 162 0.174301 6 C pz
183 0.172740 7 O pz 396 0.167293 15 O pz
187 0.162227 7 O pz 400 0.156489 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716653D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261513 1 O py 67 -0.256054 3 O pz
12 0.237280 1 O py 71 -0.234923 3 O pz
4 0.182827 1 O py 131 -0.182411 5 C px
63 -0.178148 3 O pz 7 0.177128 1 O px
11 0.171247 1 O px 65 -0.162851 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441513D-01
MO Center= -1.4D+00, -1.2D+00, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.253536 7 O pz 187 0.248404 7 O pz
241 -0.198806 9 O pz 245 -0.198066 9 O pz
179 0.176626 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.309991D-01
MO Center= -1.2D-01, -5.2D-02, 9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180767 11 C px
Vector 56 Occ=2.000000D+00 E=-4.964543D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182428 8 C px 214 0.181516 8 C px
330 -0.182345 12 C px 326 -0.176157 12 C px
219 -0.152297 8 C py
Vector 57 Occ=0.000000D+00 E= 3.321560D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280164 8 C pz 40 -0.247999 2 N px
161 0.231658 6 C py 36 -0.213131 2 N px
42 0.203676 2 N pz 38 0.173807 2 N pz
69 0.165637 3 O px 162 0.165957 6 C pz
11 0.161823 1 O px 41 0.157387 2 N py
Vector 58 Occ=0.000000D+00 E= 3.638491D-02
MO Center= -4.3D-01, 5.2D-01, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.359057 14 N px 275 0.314658 10 C s
365 0.306849 14 N px 372 -0.254848 14 N s
427 -0.239973 16 O px 398 -0.237206 15 O px
271 0.228311 10 C s 499 -0.215551 22 H s
423 -0.211143 16 O px 394 -0.209134 15 O px
Vector 59 Occ=0.000000D+00 E= 8.280846D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.310963 10 C s 479 -2.061432 20 H s
220 1.757814 8 C pz 489 -1.675362 21 H s
219 1.301208 8 C py 499 -1.288769 22 H s
161 -1.146348 6 C py 459 -1.128664 18 H s
271 0.910174 10 C s 372 -0.847693 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034614D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.822612 17 H s 133 -2.771693 5 C pz
479 -2.403585 20 H s 459 2.279005 18 H s
131 -2.175139 5 C px 275 2.010378 10 C s
102 1.796860 4 C px 161 1.797441 6 C py
217 -1.515909 8 C s 43 -1.403388 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103837D-01
MO Center= -1.3D+00, -3.2D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -2.999836 13 H s 161 2.831063 6 C py
459 2.418363 18 H s 335 2.331423 12 C py
479 -2.196742 20 H s 489 2.103635 21 H s
469 -1.827624 19 H s 133 -1.263969 5 C pz
449 1.183766 17 H s 131 -1.068199 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165515D-01
MO Center= -3.8D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.393590 10 C s 459 3.737464 18 H s
479 3.463645 20 H s 499 -3.420257 22 H s
219 3.001229 8 C py 352 -2.987967 13 H s
335 2.972020 12 C py 217 -2.523527 8 C s
489 -2.470833 21 H s 103 -2.007634 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281038D-01
MO Center= -4.4D-01, 1.5D-01, 3.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.300979 13 H s 335 -3.247328 12 C py
275 2.976613 10 C s 220 2.901482 8 C pz
479 2.582572 20 H s 449 2.438038 17 H s
307 -2.355524 11 C pz 489 -2.312795 21 H s
469 -2.009159 19 H s 333 -1.872546 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300076D-01
MO Center= 6.0D-01, -1.5D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.507497 17 H s 133 -5.302235 5 C pz
459 -4.756533 18 H s 131 -4.412987 5 C px
352 -4.415215 13 H s 161 -4.178455 6 C py
335 3.748743 12 C py 219 2.758587 8 C py
132 2.097853 5 C py 104 1.993185 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377601D-01
MO Center= 2.4D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.545817 18 H s 499 3.253366 22 H s
489 -2.699454 21 H s 352 -2.360997 13 H s
161 2.273387 6 C py 335 1.670458 12 C py
278 1.170462 10 C pz 449 -1.087680 17 H s
131 0.895502 5 C px 334 0.888797 12 C px
Vector 66 Occ=0.000000D+00 E= 1.415130D-01
MO Center= -2.7D-01, -8.6D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.863887 18 H s 161 3.039972 6 C py
499 2.389425 22 H s 104 -2.271254 4 C pz
307 -1.821447 11 C pz 489 -1.759740 21 H s
479 -1.557418 20 H s 219 -1.473002 8 C py
305 -1.399176 11 C px 372 -1.372699 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473873D-01
MO Center= -9.8D-02, -1.9D+00, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.945482 18 H s 219 4.796946 8 C py
43 -3.898077 2 N s 275 3.825605 10 C s
217 -3.129030 8 C s 130 3.040707 5 C s
131 -3.028680 5 C px 104 3.013397 4 C pz
277 2.973675 10 C py 372 -2.901868 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630608D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.700018 2 N s 459 -4.704756 18 H s
102 -4.480687 4 C px 104 -4.243273 4 C pz
161 -3.853133 6 C py 307 -3.537976 11 C pz
449 3.525142 17 H s 489 2.910110 21 H s
372 -2.206598 14 N s 499 -2.201703 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800503D-01
MO Center= -2.5D-01, -1.8D+00, 9.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.798341 18 H s 449 -3.455206 17 H s
160 3.394838 6 C px 131 3.148749 5 C px
133 2.314556 5 C pz 372 2.153754 14 N s
307 2.112653 11 C pz 103 1.992354 4 C py
499 -1.953059 22 H s 335 -1.853191 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811361D-01
MO Center= 5.0D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.323507 6 C py 372 -3.964150 14 N s
307 -3.563693 11 C pz 479 3.490154 20 H s
489 -3.087303 21 H s 459 2.760371 18 H s
276 2.630619 10 C px 306 2.066771 11 C py
430 2.074297 16 O s 275 1.962037 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870528D-01
MO Center= -9.2D-02, 8.5D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.072617 11 C pz 372 5.903834 14 N s
217 -4.356120 8 C s 459 -4.238014 18 H s
161 -4.091975 6 C py 103 -3.710099 4 C py
352 3.612906 13 H s 304 -3.267362 11 C s
159 -2.907345 6 C s 277 2.668949 10 C py
Vector 72 Occ=0.000000D+00 E= 1.901939D-01
MO Center= -3.2D-01, -1.2D+00, 5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.672428 10 C s 161 -5.663119 6 C py
459 -5.018072 18 H s 220 4.968212 8 C pz
219 3.909417 8 C py 278 2.697689 10 C pz
132 2.484918 5 C py 130 -2.415161 5 C s
306 -2.340079 11 C py 102 -2.198674 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979516D-01
MO Center= -7.9D-01, 5.4D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.860038 2 N s 220 -4.948524 8 C pz
275 -4.599605 10 C s 307 4.153110 11 C pz
372 4.005268 14 N s 103 -2.854963 4 C py
217 -2.856588 8 C s 102 -2.750186 4 C px
72 -2.602276 3 O s 160 -2.513505 6 C px
Vector 74 Occ=0.000000D+00 E= 2.007089D-01
MO Center= -1.1D+00, -6.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.730014 8 C pz 489 3.995815 21 H s
162 3.885414 6 C pz 131 3.659621 5 C px
130 -3.439499 5 C s 101 -3.271556 4 C s
372 3.224358 14 N s 277 2.958358 10 C py
430 -2.617339 16 O s 103 2.477962 4 C py
Vector 75 Occ=0.000000D+00 E= 2.009314D-01
MO Center= -2.4D-02, -2.5D+00, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.259333 10 C s 161 -7.128012 6 C py
459 -6.446219 18 H s 219 6.017312 8 C py
43 5.213333 2 N s 220 4.436797 8 C pz
102 -3.721297 4 C px 499 -3.505612 22 H s
103 -3.081412 4 C py 217 -2.579054 8 C s
Vector 76 Occ=0.000000D+00 E= 2.098970D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.886070 6 C pz 217 6.662525 8 C s
131 4.481255 5 C px 459 -4.479916 18 H s
275 -4.054216 10 C s 306 -3.690121 11 C py
159 3.594277 6 C s 336 -2.892915 12 C pz
489 2.792928 21 H s 102 -2.707916 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148611D-01
MO Center= -4.9D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.407065 10 C s 372 -6.765904 14 N s
307 -6.468876 11 C pz 161 4.748240 6 C py
220 4.707803 8 C pz 479 -4.728469 20 H s
132 4.143109 5 C py 401 4.065509 15 O s
101 -3.712375 4 C s 104 -3.700656 4 C pz
Vector 78 Occ=0.000000D+00 E= 2.196711D-01
MO Center= -2.8D-02, 9.8D-03, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.232905 10 C s 401 -4.687407 15 O s
132 3.372859 5 C py 372 3.378067 14 N s
499 -3.375529 22 H s 334 -3.333679 12 C px
102 2.996062 4 C px 305 2.957758 11 C px
374 2.750671 14 N py 489 -2.587742 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211430D-01
MO Center= -5.5D-01, -5.3D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.256090 14 N s 43 6.991314 2 N s
307 -6.679817 11 C pz 104 -6.527686 4 C pz
219 5.566053 8 C py 160 5.422794 6 C px
220 4.722134 8 C pz 479 3.430261 20 H s
336 3.355861 12 C pz 133 3.327836 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.286532D-01
MO Center= 3.2D-01, -7.6D-01, 2.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.840892 8 C py 275 10.515155 10 C s
217 -9.779953 8 C s 131 -7.748328 5 C px
335 7.582552 12 C py 103 -6.625779 4 C py
162 -6.589230 6 C pz 305 6.355174 11 C px
133 -5.434788 5 C pz 352 -5.451854 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336771D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.120486 10 C s 217 -8.032588 8 C s
132 -7.374478 5 C py 220 -6.736461 8 C pz
131 -6.151795 5 C px 104 6.043812 4 C pz
219 5.797653 8 C py 130 5.419898 5 C s
159 -5.145268 6 C s 305 5.023755 11 C px
Vector 82 Occ=0.000000D+00 E= 2.396059D-01
MO Center= 2.3D-01, 2.9D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.564403 2 N s 220 6.065741 8 C pz
102 -5.919262 4 C px 131 5.748869 5 C px
161 4.194092 6 C py 101 -3.868182 4 C s
72 -3.815188 3 O s 14 -3.687592 1 O s
104 -3.697508 4 C pz 218 3.443563 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412545D-01
MO Center= 5.9D-02, 5.6D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.401955 12 C py 352 -8.247132 13 H s
43 6.240881 2 N s 218 5.504953 8 C px
275 -3.679810 10 C s 499 3.586511 22 H s
161 3.456882 6 C py 306 -3.297977 11 C py
334 3.286531 12 C px 305 -3.231088 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443158D-01
MO Center= -1.2D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.674424 10 C s 449 6.457102 17 H s
459 -5.764013 18 H s 217 -5.542493 8 C s
161 -4.798020 6 C py 103 -4.399210 4 C py
306 4.165875 11 C py 133 -4.065945 5 C pz
132 3.816295 5 C py 131 -3.793968 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517102D-01
MO Center= -7.7D-01, -7.7D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.009247 6 C pz 160 7.057116 6 C px
130 -6.359947 5 C s 335 -5.502315 12 C py
430 5.144000 16 O s 103 5.045233 4 C py
218 -4.531186 8 C px 219 -4.539380 8 C py
217 4.459463 8 C s 131 4.259301 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525250D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.877527 5 C pz 449 -9.993807 17 H s
459 8.718726 18 H s 43 6.752599 2 N s
161 6.478882 6 C py 131 6.099731 5 C px
104 -5.946736 4 C pz 275 5.592865 10 C s
220 3.263432 8 C pz 336 2.775509 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.587250D-01
MO Center= 7.3D-02, -3.8D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.607017 6 C pz 131 10.460684 5 C px
220 9.588783 8 C pz 217 8.865501 8 C s
159 6.699577 6 C s 130 -6.560409 5 C s
104 -6.105267 4 C pz 459 -6.011786 18 H s
101 -5.968929 4 C s 103 5.912941 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678072D-01
MO Center= -3.5D-01, 7.4D-02, 4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.220230 5 C px 305 -9.437030 11 C px
102 -7.532520 4 C px 162 7.423004 6 C pz
132 6.185086 5 C py 372 -5.620297 14 N s
217 5.184953 8 C s 101 -4.460120 4 C s
219 -4.389625 8 C py 130 -4.275737 5 C s
Vector 89 Occ=0.000000D+00 E= 2.683017D-01
MO Center= -4.0D-01, -8.5D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.658010 14 N s 160 8.041659 6 C px
162 7.307579 6 C pz 218 -6.178168 8 C px
130 -6.131831 5 C s 430 -5.767961 16 O s
489 -5.718150 21 H s 217 5.130209 8 C s
459 5.122666 18 H s 306 -4.660163 11 C py
Vector 90 Occ=0.000000D+00 E= 2.774270D-01
MO Center= -2.0D-01, -4.2D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.556701 6 C pz 336 -7.759117 12 C pz
131 7.626351 5 C px 217 5.794728 8 C s
307 4.935518 11 C pz 219 -4.555452 8 C py
132 4.339701 5 C py 102 -4.117243 4 C px
352 -4.018943 13 H s 103 3.871723 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828042D-01
MO Center= 2.4D-01, -1.0D+00, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.398485 5 C py 14 6.750454 1 O s
336 -5.910327 12 C pz 45 5.816915 2 N py
334 -5.693197 12 C px 46 -5.328470 2 N pz
162 4.922566 6 C pz 218 -4.757233 8 C px
72 -4.438971 3 O s 161 -4.311275 6 C py
Vector 92 Occ=0.000000D+00 E= 2.856080D-01
MO Center= -2.3D-01, -6.7D-02, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.084772 14 N s 220 -11.581315 8 C pz
307 10.625645 11 C pz 132 -6.518386 5 C py
217 -6.095680 8 C s 131 -6.052299 5 C px
159 -5.895756 6 C s 72 5.125936 3 O s
162 -5.095615 6 C pz 45 -4.850955 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867239D-01
MO Center= 1.6D-01, 3.1D-02, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.167241 5 C px 217 21.229078 8 C s
220 19.682250 8 C pz 132 18.564764 5 C py
104 -18.310206 4 C pz 162 17.912852 6 C pz
160 17.469344 6 C px 307 -16.889421 11 C pz
130 -15.825829 5 C s 101 -15.244611 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912013D-01
MO Center= 4.5D-01, 1.9D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.189163 2 N s 102 -8.943523 4 C px
161 -8.228179 6 C py 219 8.170088 8 C py
372 6.837651 14 N s 306 -6.000675 11 C py
103 -5.678078 4 C py 14 -5.437930 1 O s
459 -5.179711 18 H s 104 -5.150810 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.957569D-01
MO Center= -2.2D-01, 6.9D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.069324 11 C pz 103 -10.818916 4 C py
161 -8.464907 6 C py 220 -8.391231 8 C pz
372 7.847161 14 N s 217 -7.751881 8 C s
219 7.644271 8 C py 45 6.803788 2 N py
72 -6.704497 3 O s 104 6.073156 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025983D-01
MO Center= 2.0D-02, -7.4D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.784969 2 N s 220 -10.199406 8 C pz
219 -8.964444 8 C py 372 -8.895728 14 N s
102 -8.722793 4 C px 306 7.710965 11 C py
275 -7.466532 10 C s 104 -6.904160 4 C pz
14 -6.795819 1 O s 307 -6.600528 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.070879D-01
MO Center= -2.4D-01, -1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.794677 5 C px 372 13.238438 14 N s
307 11.663702 11 C pz 162 10.967023 6 C pz
219 -8.626716 8 C py 336 -8.246146 12 C pz
130 -8.176768 5 C s 217 8.068137 8 C s
43 6.957270 2 N s 101 -6.702071 4 C s
Vector 98 Occ=0.000000D+00 E= 3.141961D-01
MO Center= 4.5D-01, -4.6D-01, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.541593 8 C py 307 7.031163 11 C pz
372 6.803778 14 N s 161 -5.962151 6 C py
217 -5.643659 8 C s 131 -5.351677 5 C px
306 -5.180057 11 C py 275 4.808624 10 C s
159 -4.629206 6 C s 103 -4.553507 4 C py
Vector 99 Occ=0.000000D+00 E= 3.247232D-01
MO Center= 3.2D-01, 9.0D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.231702 2 N s 104 -6.157726 4 C pz
220 5.728071 8 C pz 372 -5.304891 14 N s
162 4.971305 6 C pz 102 -4.639890 4 C px
307 -4.202769 11 C pz 97 -3.807634 4 C s
459 -3.817226 18 H s 130 -3.715006 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305393D-01
MO Center= -5.2D-01, -5.7D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.764445 10 C s 219 10.843110 8 C py
162 -7.441851 6 C pz 336 7.205716 12 C pz
307 -6.943781 11 C pz 43 -6.712881 2 N s
217 -6.247066 8 C s 160 -5.891978 6 C px
220 5.687801 8 C pz 130 5.609455 5 C s
Vector 101 Occ=0.000000D+00 E= 3.351168D-01
MO Center= 1.9D-01, -5.5D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.923321 8 C s 219 -18.099742 8 C py
103 15.025435 4 C py 43 -13.747237 2 N s
162 13.569108 6 C pz 131 12.325606 5 C px
160 12.064357 6 C px 130 -11.128224 5 C s
372 10.618009 14 N s 161 10.237125 6 C py
Vector 102 Occ=0.000000D+00 E= 3.404606D-01
MO Center= 4.0D-01, 3.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.309981 8 C s 104 10.180100 4 C pz
131 -9.963295 5 C px 162 -9.014309 6 C pz
372 8.828748 14 N s 219 8.675304 8 C py
220 -7.925744 8 C pz 307 7.578368 11 C pz
132 -7.195096 5 C py 130 6.965059 5 C s
Vector 103 Occ=0.000000D+00 E= 3.454956D-01
MO Center= -5.5D-01, -6.2D-02, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.798407 14 N s 43 6.995036 2 N s
401 -5.690621 15 O s 307 5.381830 11 C pz
304 -3.790234 11 C s 306 -3.608712 11 C py
159 -3.533267 6 C s 213 -3.487775 8 C s
374 3.472132 14 N py 132 -3.114834 5 C py
Vector 104 Occ=0.000000D+00 E= 3.534063D-01
MO Center= -4.1D-01, -3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.235729 10 C s 220 8.547490 8 C pz
307 -8.071119 11 C pz 104 -7.467159 4 C pz
43 6.307652 2 N s 336 5.648561 12 C pz
133 4.309357 5 C pz 306 3.810289 11 C py
271 3.638906 10 C s 305 -3.470928 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621726D-01
MO Center= -1.4D-01, -4.8D-02, -8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.697654 8 C pz 275 13.019179 10 C s
131 10.977422 5 C px 307 -10.907145 11 C pz
132 10.015394 5 C py 101 -9.500854 4 C s
130 -8.916477 5 C s 160 8.835525 6 C px
162 8.854539 6 C pz 217 7.804229 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687755D-01
MO Center= -1.3D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.313718 5 C px 217 9.647720 8 C s
372 -7.248327 14 N s 220 6.899623 8 C pz
132 6.826472 5 C py 162 6.577429 6 C pz
101 -6.338629 4 C s 307 -6.169357 11 C pz
103 5.988596 4 C py 305 -5.904947 11 C px
Vector 107 Occ=0.000000D+00 E= 3.722745D-01
MO Center= -2.3D-01, 1.1D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.724847 14 N s 14 -4.077572 1 O s
46 4.038098 2 N pz 336 3.952505 12 C pz
133 3.802562 5 C pz 45 -3.624071 2 N py
307 3.569069 11 C pz 104 -3.540762 4 C pz
132 -3.205200 5 C py 72 3.180107 3 O s
Vector 108 Occ=0.000000D+00 E= 3.791402D-01
MO Center= 1.9D-01, 5.6D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.053329 12 C pz 131 -7.033089 5 C px
217 -6.697610 8 C s 103 -6.027207 4 C py
334 5.837192 12 C px 374 4.991853 14 N py
101 4.955974 4 C s 219 4.892478 8 C py
220 -4.651409 8 C pz 130 4.433612 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812511D-01
MO Center= 5.9D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.967792 5 C px 220 13.851689 8 C pz
217 11.842830 8 C s 162 10.046411 6 C pz
132 9.862063 5 C py 306 -8.737706 11 C py
104 -8.539859 4 C pz 160 8.073376 6 C px
161 -8.031942 6 C py 101 -7.847728 4 C s
Vector 110 Occ=0.000000D+00 E= 3.852072D-01
MO Center= -4.8D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.015645 5 C px 220 9.463920 8 C pz
130 -9.149651 5 C s 162 8.824095 6 C pz
217 8.769079 8 C s 336 -8.582146 12 C pz
275 -8.310167 10 C s 160 8.204505 6 C px
218 -7.979184 8 C px 132 7.484769 5 C py
Vector 111 Occ=0.000000D+00 E= 3.922942D-01
MO Center= 1.0D-02, -3.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.890225 10 C s 217 -7.710237 8 C s
219 7.523267 8 C py 132 -6.966414 5 C py
305 5.526786 11 C px 159 -4.437650 6 C s
162 -4.431077 6 C pz 307 4.369345 11 C pz
131 -4.025469 5 C px 130 3.927694 5 C s
Vector 112 Occ=0.000000D+00 E= 3.940750D-01
MO Center= 2.0D-01, 7.1D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.965380 6 C py 219 8.571345 8 C py
130 8.365074 5 C s 220 -7.988539 8 C pz
104 7.253871 4 C pz 101 6.754386 4 C s
43 -5.503537 2 N s 162 -5.489934 6 C pz
307 5.448060 11 C pz 372 -5.081336 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968057D-01
MO Center= 2.3D-01, 3.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.051142 10 C s 220 9.709688 8 C pz
219 8.575905 8 C py 132 5.178206 5 C py
307 -4.934226 11 C pz 335 4.918016 12 C py
306 -4.175501 11 C py 130 -4.101357 5 C s
104 -3.714992 4 C pz 162 3.731577 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.016746D-01
MO Center= -2.2D-01, -1.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.168590 10 C s 220 10.376240 8 C pz
218 -9.129631 8 C px 335 -8.934182 12 C py
161 -8.131001 6 C py 130 -7.815272 5 C s
162 7.853869 6 C pz 334 -7.747353 12 C px
305 7.202881 11 C px 352 7.131950 13 H s
Vector 115 Occ=0.000000D+00 E= 4.160765D-01
MO Center= -6.6D-01, -2.6D-01, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.848903 11 C pz 220 15.763969 8 C pz
103 12.515290 4 C py 217 11.801387 8 C s
130 -10.023136 5 C s 372 -10.022828 14 N s
104 -9.613106 4 C pz 162 9.501546 6 C pz
101 -9.042689 4 C s 160 8.660287 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180432D-01
MO Center= 2.3D-01, 8.2D-02, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.066492 10 C s 335 5.352611 12 C py
336 -5.167258 12 C pz 133 -4.870076 5 C pz
104 4.735129 4 C pz 305 4.246650 11 C px
352 -4.159508 13 H s 271 3.582266 10 C s
155 3.346845 6 C s 449 3.279079 17 H s
Vector 117 Occ=0.000000D+00 E= 4.225524D-01
MO Center= -2.9D-01, -4.8D-01, 7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.631898 6 C py 459 7.699168 18 H s
307 -7.582261 11 C pz 217 -6.510560 8 C s
305 5.851897 11 C px 14 5.557518 1 O s
45 5.401514 2 N py 306 5.231208 11 C py
46 -4.843917 2 N pz 162 -4.702019 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.239317D-01
MO Center= -8.0D-01, -7.2D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.176872 6 C py 220 7.428034 8 C pz
103 7.364096 4 C py 307 -6.403792 11 C pz
217 5.683053 8 C s 459 5.641039 18 H s
372 -5.195712 14 N s 131 5.133609 5 C px
335 -4.707350 12 C py 133 4.655779 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336986D-01
MO Center= -2.5D-01, -1.9D-01, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.671201 14 N py 217 7.491463 8 C s
104 -6.859530 4 C pz 131 6.310000 5 C px
133 6.279829 5 C pz 219 -6.234284 8 C py
430 6.257436 16 O s 306 -6.200966 11 C py
401 -6.133813 15 O s 449 -4.649685 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386545D-01
MO Center= 2.5D-01, -3.3D-01, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.067643 5 C py 220 8.120702 8 C pz
217 6.259200 8 C s 162 6.102707 6 C pz
449 6.060664 17 H s 336 -5.497011 12 C pz
160 5.268219 6 C px 161 -5.183772 6 C py
126 -4.952068 5 C s 102 4.796203 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430652D-01
MO Center= -2.5D-01, 3.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.896237 12 C py 306 -8.312812 11 C py
219 7.860509 8 C py 46 -5.751769 2 N pz
72 -4.324912 3 O s 45 4.157647 2 N py
329 4.135736 12 C s 275 4.054894 10 C s
104 3.955122 4 C pz 14 3.722142 1 O s
Vector 122 Occ=0.000000D+00 E= 4.451620D-01
MO Center= -1.0D-01, 1.3D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.445815 6 C pz 132 10.231804 5 C py
131 8.964621 5 C px 219 -8.683276 8 C py
217 7.568000 8 C s 220 7.334180 8 C pz
130 -6.250296 5 C s 305 -5.925181 11 C px
101 -5.760678 4 C s 104 -5.722382 4 C pz
Vector 123 Occ=0.000000D+00 E= 4.512219D-01
MO Center= -2.6D-02, -3.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.318319 4 C pz 220 -8.644062 8 C pz
133 -7.209058 5 C pz 372 -7.161327 14 N s
219 7.009062 8 C py 374 6.766716 14 N py
336 -6.467964 12 C pz 335 5.476008 12 C py
430 5.394472 16 O s 306 -5.254534 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527405D-01
MO Center= -1.1D+00, -1.2D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.429719 10 C s 218 9.093917 8 C px
220 -7.055662 8 C pz 160 -6.786016 6 C px
375 5.792174 14 N pz 305 -5.386710 11 C px
130 4.875477 5 C s 372 -4.812274 14 N s
307 -4.687096 11 C pz 430 4.497792 16 O s
Vector 125 Occ=0.000000D+00 E= 4.586583D-01
MO Center= -1.6D+00, -7.3D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.825810 8 C pz 307 -9.657030 11 C pz
217 7.365075 8 C s 159 7.038907 6 C s
188 -4.845757 7 O s 131 4.593578 5 C px
213 4.199244 8 C s 248 -4.031927 9 O py
499 -4.007403 22 H s 373 -3.944576 14 N px
Vector 126 Occ=0.000000D+00 E= 4.640925D-01
MO Center= -5.6D-01, 4.4D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.804392 8 C pz 43 8.260642 2 N s
307 -8.123034 11 C pz 14 -5.994163 1 O s
162 -5.780877 6 C pz 372 -5.217652 14 N s
102 5.022380 4 C px 104 -4.732714 4 C pz
375 4.231906 14 N pz 335 4.099543 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672558D-01
MO Center= 2.7D-01, -4.6D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.131061 8 C s 103 14.058686 4 C py
219 -12.868352 8 C py 131 12.091356 5 C px
162 10.436482 6 C pz 220 9.147939 8 C pz
130 -9.005076 5 C s 101 -8.019297 4 C s
45 -7.749990 2 N py 159 7.785361 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743401D-01
MO Center= -6.9D-02, -3.9D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.283278 5 C px 43 10.132329 2 N s
162 8.708130 6 C pz 217 7.103233 8 C s
336 -7.014322 12 C pz 72 -5.789524 3 O s
133 5.334190 5 C pz 449 -5.320718 17 H s
219 -5.105861 8 C py 102 -4.850128 4 C px
Vector 129 Occ=0.000000D+00 E= 4.778033D-01
MO Center= -1.9D-01, -2.4D-02, -5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.558823 8 C pz 131 8.919498 5 C px
217 7.294945 8 C s 43 7.001852 2 N s
372 -7.025130 14 N s 101 -6.344352 4 C s
130 -5.565660 5 C s 375 -5.383482 14 N pz
103 5.137870 4 C py 132 4.988694 5 C py
Vector 130 Occ=0.000000D+00 E= 4.813325D-01
MO Center= 1.2D-01, 4.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.863894 8 C pz 104 -11.573900 4 C pz
131 9.827071 5 C px 372 9.241323 14 N s
307 -9.061168 11 C pz 217 8.195149 8 C s
130 -6.938232 5 C s 132 6.753211 5 C py
162 6.742319 6 C pz 160 6.526456 6 C px
Vector 131 Occ=0.000000D+00 E= 4.865144D-01
MO Center= -8.7D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.367758 14 N s 43 7.990080 2 N s
430 -6.065783 16 O s 161 5.688222 6 C py
220 -5.405085 8 C pz 307 5.235597 11 C pz
459 4.262135 18 H s 219 -4.216517 8 C py
335 4.026665 12 C py 218 -3.976607 8 C px
Vector 132 Occ=0.000000D+00 E= 4.929286D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.976309 6 C px 131 14.930846 5 C px
217 13.877902 8 C s 220 12.486828 8 C pz
132 12.036400 5 C py 101 -10.572371 4 C s
133 9.882867 5 C pz 162 9.778974 6 C pz
130 -9.699329 5 C s 334 -9.571890 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992836D-01
MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.657351 14 N s 162 -8.063423 6 C pz
220 -8.036305 8 C pz 218 7.773216 8 C px
188 7.326534 7 O s 217 -7.231684 8 C s
307 6.634894 11 C pz 401 -6.455617 15 O s
430 -6.181541 16 O s 132 -5.948233 5 C py
Vector 134 Occ=0.000000D+00 E= 5.043039D-01
MO Center= 8.1D-03, 8.2D-03, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.142305 14 N s 43 12.990033 2 N s
217 -9.143476 8 C s 103 -8.836789 4 C py
131 -8.243285 5 C px 160 -8.144541 6 C px
72 -8.080469 3 O s 430 -6.957791 16 O s
130 6.199195 5 C s 162 -6.129509 6 C pz
center of mass
--------------
x = -0.11358874 y = -0.08082001 z = 0.03813005
moments of inertia (a.u.)
------------------
4221.852572004311 -836.188916648738 -1138.116467862701
-836.188916648738 4203.499832928210 -245.603515726540
-1138.116467862701 -245.603515726540 2945.345642817978
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.096064 7.861201 7.861201 -15.626339
1 0 1 0 -0.968386 8.970536 8.970536 -18.909457
1 0 0 1 -0.619616 -1.719018 -1.719018 2.818420
2 2 0 0 -83.655334 -416.698768 -416.698768 749.742202
2 1 1 0 -8.198086 -222.331785 -222.331785 436.465484
2 1 0 1 -9.477091 -290.582681 -290.582681 571.688271
2 0 2 0 -73.995293 -443.202135 -443.202135 812.408977
2 0 1 1 3.322745 -70.698995 -70.698995 144.720736
2 0 0 2 -90.484253 -753.453403 -753.453403 1416.422553
Line search:
step= 1.00 grad=-8.0D-07 hess= 1.0D-06 energy= -831.899556 mode=accept
new step= 1.00 predicted energy= -831.899556
--------
Step 29
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30334036 0.37614875 3.03645051
2 N 7.0000 1.88130087 0.98114158 2.04859154
3 O 8.0000 2.31343938 2.08632791 1.71119556
4 C 6.0000 0.82383761 0.36004057 1.24398870
5 C 6.0000 0.31136303 -0.85980286 1.64841900
6 C 6.0000 -0.90851754 -1.37686847 0.99950205
7 O 8.0000 -2.17261811 -0.96844811 1.70965254
8 C 6.0000 -0.91697575 -0.97834707 -0.43027704
9 O 8.0000 -1.63697797 -1.77844758 -1.29332839
10 C 6.0000 -0.86764087 -2.75485153 -1.99061590
11 C 6.0000 -0.37235392 0.24802193 -0.79254219
12 C 6.0000 0.44013724 1.00522348 0.06711345
13 H 1.0000 0.79765922 1.97948113 -0.20515836
14 N 7.0000 -0.60487514 0.81285993 -2.12033939
15 O 8.0000 -0.72995867 2.03573925 -2.21155169
16 O 8.0000 -0.65579606 0.05874798 -3.09163711
17 H 1.0000 0.74260722 -1.37866905 2.48801608
18 H 1.0000 -0.98434678 -2.46084828 1.08122458
19 H 1.0000 -2.12569029 -0.01047891 1.79372007
20 H 1.0000 -1.56848203 -3.32239679 -2.60200670
21 H 1.0000 -0.37076371 -3.43256503 -1.28932966
22 H 1.0000 -0.12559693 -2.28003017 -2.63256712
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.1117086921
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.6263387015 -18.9094573372 2.8184200325
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.73503E-07
Largest S eigenvalue : 6.11514E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.74D-07 1.53D-06 2.23D-06 5.55D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3772.3
Time prior to 1st pass: 3772.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995571755 -1.86D+03 1.77D-06 1.09D-07 3782.0
d= 0,ls=0.0,diis 2 -831.8995571097 6.58D-08 4.39D-06 7.10D-07 3791.8
Total DFT energy = -831.899557109702
One electron energy = -3196.884579731616
Coulomb energy = 1441.982612433236
Exchange-Corr. energy = -106.109298503385
Nuclear repulsion energy = 1029.111708692062
Numeric. integr. density = 112.000032075301
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004192D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565191 5 C s 118 0.452643 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107988D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389630 14 N s 422 0.269547 16 O s
393 0.265698 15 O s 368 0.164170 14 N s
426 0.158520 16 O s 397 0.152273 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101875D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390542 2 N s 6 0.268403 1 O s
64 0.266775 3 O s 10 0.157696 1 O s
68 0.155823 3 O s 39 0.150493 2 N s
Vector 18 Occ=2.000000D+00 E=-9.398045D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.439159 9 O s 242 0.276976 9 O s
393 -0.181252 15 O s 422 0.158256 16 O s
Vector 19 Occ=2.000000D+00 E=-9.305762D-01
MO Center= -8.3D-01, 3.3D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.322603 16 O s 393 0.311155 15 O s
238 0.239260 9 O s 426 -0.231581 16 O s
397 0.219170 15 O s 366 0.165259 14 N py
242 0.158736 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265312D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356861 1 O s 64 -0.358170 3 O s
10 0.264111 1 O s 68 -0.265003 3 O s
37 -0.164341 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708344D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503071 7 O s 184 0.348002 7 O s
176 -0.170746 7 O s 151 0.168318 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489991D-01
MO Center= 9.9D-02, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251589 11 C s 93 0.241053 4 C s
325 0.212332 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938511D-01
MO Center= 3.3D-01, 3.9D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248832 4 C s 296 -0.242271 11 C s
372 0.157782 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439425D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267272 6 C s 209 0.203915 8 C s
122 0.160995 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000659D-01
MO Center= -4.1D-01, -1.6D+00, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351344 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759478D-01
MO Center= 8.6D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286795 12 C s 364 -0.221108 14 N s
Vector 27 Occ=2.000000D+00 E=-5.362101D-01
MO Center= 3.8D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.210955 5 C s 209 0.207045 8 C s
267 0.199249 10 C s 35 0.194829 2 N s
238 -0.163818 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008675D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249859 6 C s 325 0.171836 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587784D-01
MO Center= 4.5D-02, 4.3D-01, -8.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217767 16 O s 422 0.200559 16 O s
364 -0.195578 14 N s 397 0.168876 15 O s
393 0.159362 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449660D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191161 1 O s 68 0.181663 3 O s
6 0.174562 1 O s 64 0.165319 3 O s
35 -0.161845 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171298D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272700 14 N px 361 0.179473 14 N px
220 0.175844 8 C pz 369 0.172464 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087729D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229210 2 N px 38 -0.193480 2 N pz
32 0.150455 2 N px
Vector 33 Occ=2.000000D+00 E=-4.042178D-01
MO Center= -4.4D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143001 9 O pz 240 0.138971 9 O py
Vector 34 Occ=2.000000D+00 E=-4.016120D-01
MO Center= 3.6D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215353 15 O s 366 0.197404 14 N py
395 -0.184573 15 O py 426 0.182540 16 O s
393 -0.178959 15 O s 425 -0.156822 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929857D-01
MO Center= 1.4D+00, 9.4D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224931 1 O s 68 -0.196350 3 O s
6 0.180082 1 O s 9 0.161807 1 O pz
37 0.158177 2 N py 64 -0.156215 3 O s
38 -0.153661 2 N pz 66 -0.153743 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815221D-01
MO Center= 3.0D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188314 4 C s
Vector 37 Occ=2.000000D+00 E=-3.680392D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211847 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552420D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160072 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494460D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191843 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.187002D-01
MO Center= -3.6D-01, -1.1D+00, -6.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.149923 10 C py
Vector 41 Occ=2.000000D+00 E=-3.077038D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184054 6 C py 181 0.160101 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016726D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.146574 12 C py 123 0.133724 5 C px
209 0.133562 8 C s
Vector 43 Occ=2.000000D+00 E=-2.628900D-01
MO Center= -8.2D-02, -6.2D-01, 8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166773 17 H s 125 0.155549 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441967D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243468 9 O px 243 0.213612 9 O px
235 0.167980 9 O px 268 -0.159728 10 C px
477 0.157689 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354081D-01
MO Center= -9.3D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178465 7 O py 184 -0.175283 7 O s
457 0.154236 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172409D-01
MO Center= -3.5D-01, 6.9D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144826 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020962D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.225012 15 O px 398 0.203155 15 O px
425 0.177368 16 O pz 423 -0.164455 16 O px
396 0.158897 15 O pz 429 0.156460 16 O pz
390 0.155256 15 O px 427 -0.150378 16 O px
Vector 48 Occ=2.000000D+00 E=-1.975337D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244943 16 O px 372 0.237562 14 N s
427 -0.223796 16 O px 394 0.207974 15 O px
398 0.190786 15 O px 307 0.182747 11 C pz
419 -0.168705 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948356D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237259 3 O px 69 0.216912 3 O px
7 -0.201943 1 O px 9 0.183670 1 O pz
11 -0.184470 1 O px 13 0.165656 1 O pz
67 -0.165109 3 O pz 61 0.163238 3 O px
71 -0.150362 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923534D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188272 3 O pz 7 0.182098 1 O px
71 0.180416 3 O pz 11 0.164214 1 O px
43 0.164229 2 N s 65 0.161610 3 O px
396 0.154928 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795181D-01
MO Center= -7.1D-01, 2.6D-01, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.237762 16 O py 396 0.228646 15 O pz
400 0.215956 15 O pz 428 0.214081 16 O py
420 0.166584 16 O py 392 0.158026 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.752021D-01
MO Center= -1.2D+00, -6.0D-01, -6.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.178437 8 C py 162 0.173867 6 C pz
183 0.172533 7 O pz 396 0.166794 15 O pz
187 0.162029 7 O pz 400 0.156017 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716487D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261764 1 O py 67 -0.255736 3 O pz
12 0.237533 1 O py 71 -0.234611 3 O pz
4 0.183003 1 O py 131 -0.182648 5 C px
7 0.177531 1 O px 63 -0.177926 3 O pz
11 0.171619 1 O px 65 -0.162417 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441610D-01
MO Center= -1.4D+00, -1.2D+00, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.253634 7 O pz 187 0.248499 7 O pz
241 -0.198718 9 O pz 245 -0.197979 9 O pz
179 0.176694 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.310077D-01
MO Center= -1.2D-01, -5.2D-02, 9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180713 11 C px
Vector 56 Occ=2.000000D+00 E=-4.965870D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182464 8 C px 214 0.181563 8 C px
330 -0.182352 12 C px 326 -0.176170 12 C px
219 -0.152249 8 C py
Vector 57 Occ=0.000000D+00 E= 3.323497D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280888 8 C pz 40 -0.247667 2 N px
161 0.231502 6 C py 36 -0.212826 2 N px
42 0.203378 2 N pz 38 0.173550 2 N pz
69 0.165370 3 O px 162 0.166128 6 C pz
11 0.161649 1 O px 41 0.157198 2 N py
Vector 58 Occ=0.000000D+00 E= 3.636709D-02
MO Center= -4.2D-01, 5.1D-01, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.358332 14 N px 275 0.314691 10 C s
365 0.306243 14 N px 372 -0.254923 14 N s
427 -0.239565 16 O px 398 -0.236705 15 O px
271 0.228108 10 C s 499 -0.215095 22 H s
423 -0.210786 16 O px 394 -0.208693 15 O px
Vector 59 Occ=0.000000D+00 E= 8.280932D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.311075 10 C s 479 -2.061760 20 H s
220 1.757674 8 C pz 489 -1.675273 21 H s
219 1.301259 8 C py 499 -1.288721 22 H s
161 -1.146090 6 C py 459 -1.128336 18 H s
271 0.910215 10 C s 372 -0.847727 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034679D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.820446 17 H s 133 -2.770075 5 C pz
479 -2.403404 20 H s 459 2.278405 18 H s
131 -2.173742 5 C px 275 2.008687 10 C s
102 1.796713 4 C px 161 1.796878 6 C py
217 -1.515153 8 C s 43 -1.403525 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103803D-01
MO Center= -1.3D+00, -3.2D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.001094 13 H s 161 2.831337 6 C py
459 2.419003 18 H s 335 2.332698 12 C py
479 -2.197759 20 H s 489 2.103811 21 H s
469 -1.826978 19 H s 133 -1.266138 5 C pz
449 1.186503 17 H s 131 -1.070016 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165505D-01
MO Center= -3.8D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.393491 10 C s 459 3.736775 18 H s
479 3.462861 20 H s 499 -3.419654 22 H s
219 3.001939 8 C py 352 -2.989405 13 H s
335 2.973081 12 C py 217 -2.524104 8 C s
489 -2.470437 21 H s 103 -2.008033 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281011D-01
MO Center= -4.4D-01, 1.6D-01, 3.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.313740 13 H s 335 -3.257737 12 C py
275 2.977379 10 C s 220 2.904149 8 C pz
479 2.579003 20 H s 449 2.416268 17 H s
307 -2.360339 11 C pz 489 -2.307889 21 H s
469 -2.010153 19 H s 333 -1.875227 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300112D-01
MO Center= 6.0D-01, -1.5D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.515300 17 H s 133 -5.306891 5 C pz
459 -4.752013 18 H s 131 -4.414878 5 C px
352 -4.401542 13 H s 161 -4.173624 6 C py
335 3.738120 12 C py 219 2.756691 8 C py
132 2.100289 5 C py 104 1.994463 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377517D-01
MO Center= 2.4D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.535382 18 H s 499 3.246234 22 H s
489 -2.694149 21 H s 352 -2.356762 13 H s
161 2.265928 6 C py 335 1.668323 12 C py
278 1.170009 10 C pz 449 -1.085424 17 H s
131 0.893641 5 C px 334 0.885927 12 C px
Vector 66 Occ=0.000000D+00 E= 1.415022D-01
MO Center= -2.7D-01, -8.6D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.869673 18 H s 161 3.044076 6 C py
499 2.396387 22 H s 104 -2.270835 4 C pz
307 -1.823334 11 C pz 489 -1.763970 21 H s
479 -1.556846 20 H s 219 -1.469255 8 C py
305 -1.397560 11 C px 372 -1.374380 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473856D-01
MO Center= -9.8D-02, -1.9D+00, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.949985 18 H s 219 4.796807 8 C py
43 -3.898690 2 N s 275 3.823669 10 C s
217 -3.128141 8 C s 130 3.040150 5 C s
104 3.014651 4 C pz 131 -3.028580 5 C px
277 2.973510 10 C py 372 -2.901342 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630595D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.699888 2 N s 459 -4.703658 18 H s
102 -4.479767 4 C px 104 -4.242965 4 C pz
161 -3.852244 6 C py 307 -3.538792 11 C pz
449 3.525906 17 H s 489 2.909927 21 H s
372 -2.207353 14 N s 499 -2.201563 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800503D-01
MO Center= -2.5D-01, -1.8D+00, 9.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.792958 18 H s 449 -3.455510 17 H s
160 3.396240 6 C px 131 3.149895 5 C px
133 2.316237 5 C pz 372 2.159797 14 N s
307 2.116979 11 C pz 103 1.991932 4 C py
499 -1.950163 22 H s 335 -1.851761 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811389D-01
MO Center= 5.1D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.324425 6 C py 372 -3.962853 14 N s
307 -3.562465 11 C pz 479 3.492452 20 H s
489 -3.089316 21 H s 459 2.764968 18 H s
276 2.632809 10 C px 306 2.066473 11 C py
430 2.074193 16 O s 275 1.965302 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870484D-01
MO Center= -9.1D-02, 8.6D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.071728 11 C pz 372 5.902453 14 N s
217 -4.356032 8 C s 459 -4.239111 18 H s
161 -4.092794 6 C py 103 -3.711105 4 C py
352 3.614631 13 H s 304 -3.268272 11 C s
159 -2.907575 6 C s 277 2.668216 10 C py
Vector 72 Occ=0.000000D+00 E= 1.901933D-01
MO Center= -3.2D-01, -1.2D+00, 5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.670303 10 C s 161 -5.662246 6 C py
459 -5.017989 18 H s 220 4.969137 8 C pz
219 3.908426 8 C py 278 2.696329 10 C pz
132 2.485702 5 C py 130 -2.416090 5 C s
306 -2.340212 11 C py 102 -2.199593 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979466D-01
MO Center= -7.9D-01, 5.4D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.858490 2 N s 220 -4.940381 8 C pz
275 -4.601095 10 C s 307 4.150842 11 C pz
372 4.008881 14 N s 103 -2.851452 4 C py
217 -2.852280 8 C s 102 -2.750095 4 C px
72 -2.601895 3 O s 160 -2.511793 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006992D-01
MO Center= -1.1D+00, -6.7D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.802687 8 C pz 489 3.961058 21 H s
162 3.865594 6 C pz 131 3.682175 5 C px
130 -3.403936 5 C s 101 -3.251383 4 C s
372 3.205640 14 N s 277 2.993268 10 C py
430 -2.624289 16 O s 103 2.429141 4 C py
Vector 75 Occ=0.000000D+00 E= 2.009331D-01
MO Center= -2.5D-02, -2.5D+00, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.249111 10 C s 161 -7.143786 6 C py
459 -6.434157 18 H s 219 6.011010 8 C py
43 5.228688 2 N s 220 4.309479 8 C pz
102 -3.732132 4 C px 499 -3.481954 22 H s
103 -3.124008 4 C py 217 -2.621757 8 C s
Vector 76 Occ=0.000000D+00 E= 2.099044D-01
MO Center= -5.1D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.889035 6 C pz 217 6.666607 8 C s
131 4.484002 5 C px 459 -4.479218 18 H s
275 -4.050617 10 C s 306 -3.692237 11 C py
159 3.596342 6 C s 336 -2.895332 12 C pz
489 2.792551 21 H s 102 -2.708400 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148599D-01
MO Center= -4.9D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.398798 10 C s 372 -6.771306 14 N s
307 -6.471875 11 C pz 161 4.751325 6 C py
220 4.710153 8 C pz 479 -4.730264 20 H s
132 4.141145 5 C py 401 4.070538 15 O s
101 -3.715212 4 C s 104 -3.705897 4 C pz
Vector 78 Occ=0.000000D+00 E= 2.196654D-01
MO Center= -2.9D-02, 1.1D-02, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.229034 10 C s 401 -4.686976 15 O s
132 3.371555 5 C py 372 3.378274 14 N s
499 -3.375714 22 H s 334 -3.335249 12 C px
102 2.997804 4 C px 305 2.952431 11 C px
374 2.749656 14 N py 489 -2.584821 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211426D-01
MO Center= -5.6D-01, -5.3D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.251101 14 N s 43 6.991138 2 N s
307 -6.677166 11 C pz 104 -6.527708 4 C pz
219 5.563696 8 C py 160 5.423172 6 C px
220 4.722299 8 C pz 479 3.432824 20 H s
336 3.355405 12 C pz 133 3.331186 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.286508D-01
MO Center= 3.2D-01, -7.6D-01, 2.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.846281 8 C py 275 10.524301 10 C s
217 -9.783544 8 C s 131 -7.754993 5 C px
335 7.589300 12 C py 103 -6.629615 4 C py
162 -6.590615 6 C pz 305 6.360485 11 C px
133 -5.438244 5 C pz 352 -5.456588 13 H s
Vector 81 Occ=0.000000D+00 E= 2.336760D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.112907 10 C s 217 -8.022750 8 C s
132 -7.370991 5 C py 220 -6.733868 8 C pz
131 -6.144792 5 C px 104 6.037346 4 C pz
219 5.787654 8 C py 130 5.415277 5 C s
159 -5.140378 6 C s 305 5.017181 11 C px
Vector 82 Occ=0.000000D+00 E= 2.396019D-01
MO Center= 2.3D-01, 2.9D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.556351 2 N s 220 6.067222 8 C pz
102 -5.918190 4 C px 131 5.740690 5 C px
161 4.186408 6 C py 101 -3.863549 4 C s
72 -3.813180 3 O s 14 -3.684358 1 O s
104 -3.689926 4 C pz 218 3.434509 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412439D-01
MO Center= 5.8D-02, 5.6D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.395406 12 C py 352 -8.242631 13 H s
43 6.258025 2 N s 218 5.512313 8 C px
275 -3.686602 10 C s 499 3.586546 22 H s
161 3.462370 6 C py 306 -3.298210 11 C py
334 3.286397 12 C px 305 -3.238780 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443157D-01
MO Center= -1.2D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.676221 10 C s 449 6.452440 17 H s
459 -5.758986 18 H s 217 -5.537036 8 C s
161 -4.792744 6 C py 103 -4.396605 4 C py
306 4.165582 11 C py 133 -4.060522 5 C pz
132 3.819618 5 C py 131 -3.787040 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517066D-01
MO Center= -7.7D-01, -7.7D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.008212 6 C pz 160 7.057579 6 C px
130 -6.360417 5 C s 335 -5.500672 12 C py
430 5.145359 16 O s 103 5.045922 4 C py
218 -4.530323 8 C px 219 -4.541277 8 C py
217 4.461921 8 C s 131 4.259291 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525346D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.877966 5 C pz 449 -9.997857 17 H s
459 8.719782 18 H s 43 6.753374 2 N s
161 6.480927 6 C py 131 6.099435 5 C px
104 -5.942515 4 C pz 275 5.585969 10 C s
220 3.255224 8 C pz 336 2.771108 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.587248D-01
MO Center= 7.4D-02, -3.8D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.608623 6 C pz 131 10.463756 5 C px
220 9.589249 8 C pz 217 8.867885 8 C s
159 6.700208 6 C s 130 -6.561453 5 C s
104 -6.107358 4 C pz 459 -6.009073 18 H s
101 -5.970521 4 C s 103 5.913249 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678046D-01
MO Center= -3.5D-01, 7.4D-02, 4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.213060 5 C px 305 -9.435817 11 C px
102 -7.530986 4 C px 162 7.414263 6 C pz
132 6.178052 5 C py 372 -5.617577 14 N s
217 5.178532 8 C s 101 -4.455694 4 C s
219 -4.387260 8 C py 130 -4.270686 5 C s
Vector 89 Occ=0.000000D+00 E= 2.683003D-01
MO Center= -4.0D-01, -8.5D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.658804 14 N s 160 8.043697 6 C px
162 7.309296 6 C pz 218 -6.178687 8 C px
130 -6.134451 5 C s 430 -5.768693 16 O s
489 -5.717753 21 H s 217 5.132586 8 C s
459 5.123324 18 H s 306 -4.661450 11 C py
Vector 90 Occ=0.000000D+00 E= 2.774144D-01
MO Center= -2.0D-01, -4.2D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.551069 6 C pz 336 -7.755987 12 C pz
131 7.616536 5 C px 217 5.785546 8 C s
307 4.944801 11 C pz 219 -4.549830 8 C py
132 4.331888 5 C py 102 -4.116017 4 C px
352 -4.019577 13 H s 103 3.869448 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828022D-01
MO Center= 2.4D-01, -1.0D+00, -8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.399435 5 C py 14 6.750818 1 O s
336 -5.915117 12 C pz 45 5.819572 2 N py
334 -5.687932 12 C px 46 -5.329871 2 N pz
162 4.925929 6 C pz 218 -4.753946 8 C px
72 -4.443723 3 O s 161 -4.315466 6 C py
Vector 92 Occ=0.000000D+00 E= 2.856084D-01
MO Center= -2.3D-01, -6.8D-02, 9.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.095177 14 N s 220 -11.591200 8 C pz
307 10.635420 11 C pz 132 -6.522251 5 C py
217 -6.110784 8 C s 131 -6.064744 5 C px
159 -5.903248 6 C s 72 5.121334 3 O s
162 -5.109132 6 C pz 45 -4.848725 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867262D-01
MO Center= 1.6D-01, 3.1D-02, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.167077 5 C px 217 21.226347 8 C s
220 19.675203 8 C pz 132 18.565670 5 C py
104 -18.313663 4 C pz 162 17.911702 6 C pz
160 17.467976 6 C px 307 -16.884963 11 C pz
130 -15.825306 5 C s 101 -15.243083 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912085D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.179324 2 N s 102 -8.939344 4 C px
161 -8.217825 6 C py 219 8.172575 8 C py
372 6.817572 14 N s 306 -5.996411 11 C py
103 -5.669627 4 C py 14 -5.442048 1 O s
459 -5.176899 18 H s 104 -5.150183 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.957497D-01
MO Center= -2.2D-01, 6.8D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.069522 11 C pz 103 -10.828539 4 C py
161 -8.474944 6 C py 220 -8.390665 8 C pz
372 7.851590 14 N s 217 -7.759167 8 C s
219 7.660397 8 C py 45 6.803895 2 N py
72 -6.706793 3 O s 104 6.073020 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.025966D-01
MO Center= 2.0D-02, -7.4D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.791287 2 N s 220 -10.207071 8 C pz
219 -8.971632 8 C py 372 -8.882098 14 N s
102 -8.726989 4 C px 306 7.709867 11 C py
275 -7.470953 10 C s 104 -6.903054 4 C pz
14 -6.794331 1 O s 307 -6.584657 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.070812D-01
MO Center= -2.4D-01, -1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.796874 5 C px 372 13.246002 14 N s
307 11.671356 11 C pz 162 10.966889 6 C pz
219 -8.614984 8 C py 336 -8.249840 12 C pz
130 -8.177393 5 C s 217 8.067372 8 C s
43 6.953376 2 N s 101 -6.702647 4 C s
Vector 98 Occ=0.000000D+00 E= 3.141957D-01
MO Center= 4.5D-01, -4.6D-01, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.538412 8 C py 307 7.030279 11 C pz
372 6.802765 14 N s 161 -5.957865 6 C py
217 -5.648445 8 C s 131 -5.357231 5 C px
306 -5.175460 11 C py 275 4.804631 10 C s
159 -4.631716 6 C s 103 -4.553139 4 C py
Vector 99 Occ=0.000000D+00 E= 3.247318D-01
MO Center= 3.2D-01, 9.0D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.227588 2 N s 104 -6.159208 4 C pz
220 5.731229 8 C pz 372 -5.312152 14 N s
162 4.973062 6 C pz 102 -4.637493 4 C px
307 -4.208370 11 C pz 97 -3.807100 4 C s
459 -3.816922 18 H s 130 -3.716354 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305396D-01
MO Center= -5.2D-01, -5.7D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.766217 10 C s 219 10.851511 8 C py
162 -7.451625 6 C pz 336 7.213497 12 C pz
307 -6.951388 11 C pz 43 -6.703965 2 N s
217 -6.259491 8 C s 160 -5.899499 6 C px
220 5.682450 8 C pz 130 5.616933 5 C s
Vector 101 Occ=0.000000D+00 E= 3.351196D-01
MO Center= 1.9D-01, -5.5D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.914093 8 C s 219 -18.090146 8 C py
103 15.022320 4 C py 43 -13.748551 2 N s
162 13.560787 6 C pz 131 12.318223 5 C px
160 12.056805 6 C px 130 -11.124155 5 C s
372 10.629690 14 N s 161 10.234135 6 C py
Vector 102 Occ=0.000000D+00 E= 3.404561D-01
MO Center= 4.0D-01, 3.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.316900 8 C s 104 10.173231 4 C pz
131 -9.965497 5 C px 162 -9.017608 6 C pz
372 8.825854 14 N s 219 8.683729 8 C py
220 -7.920083 8 C pz 307 7.570437 11 C pz
132 -7.194459 5 C py 130 6.965445 5 C s
Vector 103 Occ=0.000000D+00 E= 3.454847D-01
MO Center= -5.5D-01, -6.2D-02, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.791714 14 N s 43 7.002531 2 N s
401 -5.691549 15 O s 307 5.380575 11 C pz
304 -3.791798 11 C s 306 -3.607011 11 C py
159 -3.537417 6 C s 213 -3.487607 8 C s
374 3.475566 14 N py 132 -3.119787 5 C py
Vector 104 Occ=0.000000D+00 E= 3.533964D-01
MO Center= -4.1D-01, -3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.233267 10 C s 220 8.545928 8 C pz
307 -8.071405 11 C pz 104 -7.470020 4 C pz
43 6.313462 2 N s 336 5.650236 12 C pz
133 4.306918 5 C pz 306 3.809381 11 C py
271 3.636472 10 C s 305 -3.470181 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621647D-01
MO Center= -1.4D-01, -4.8D-02, -8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.698955 8 C pz 275 13.015862 10 C s
131 10.979119 5 C px 307 -10.905738 11 C pz
132 10.016521 5 C py 101 -9.501989 4 C s
130 -8.918150 5 C s 160 8.836393 6 C px
162 8.856511 6 C pz 217 7.805525 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687739D-01
MO Center= -1.3D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.318586 5 C px 217 9.652492 8 C s
372 -7.254686 14 N s 220 6.908365 8 C pz
132 6.829124 5 C py 162 6.581358 6 C pz
101 -6.342878 4 C s 307 -6.176578 11 C pz
103 5.993201 4 C py 305 -5.905464 11 C px
Vector 107 Occ=0.000000D+00 E= 3.722697D-01
MO Center= -2.3D-01, 1.1D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.720691 14 N s 14 -4.076270 1 O s
46 4.036487 2 N pz 336 3.951493 12 C pz
133 3.806256 5 C pz 45 -3.621189 2 N py
104 -3.545930 4 C pz 307 3.561803 11 C pz
132 -3.197265 5 C py 72 3.177468 3 O s
Vector 108 Occ=0.000000D+00 E= 3.791354D-01
MO Center= 1.9D-01, 5.7D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.054284 12 C pz 131 -7.017608 5 C px
217 -6.684065 8 C s 103 -6.020739 4 C py
334 5.839923 12 C px 374 4.995470 14 N py
101 4.950919 4 C s 219 4.889084 8 C py
220 -4.648227 8 C pz 130 4.430074 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812543D-01
MO Center= 5.9D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.965811 5 C px 220 13.850257 8 C pz
217 11.843778 8 C s 162 10.045280 6 C pz
132 9.860263 5 C py 306 -8.734501 11 C py
104 -8.533153 4 C pz 160 8.070896 6 C px
161 -8.032435 6 C py 101 -7.846729 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851995D-01
MO Center= -4.8D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.027456 5 C px 220 9.474895 8 C pz
130 -9.160114 5 C s 162 8.834368 6 C pz
217 8.779346 8 C s 336 -8.581438 12 C pz
275 -8.310335 10 C s 160 8.211065 6 C px
218 -7.980350 8 C px 132 7.493341 5 C py
Vector 111 Occ=0.000000D+00 E= 3.922924D-01
MO Center= 9.7D-03, -3.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.891096 10 C s 217 -7.698340 8 C s
219 7.505287 8 C py 132 -6.956244 5 C py
305 5.525809 11 C px 159 -4.431781 6 C s
162 -4.416344 6 C pz 307 4.364578 11 C pz
131 -4.013337 5 C px 130 3.910631 5 C s
Vector 112 Occ=0.000000D+00 E= 3.940727D-01
MO Center= 2.0D-01, 7.0D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.966863 6 C py 219 8.588125 8 C py
130 8.357163 5 C s 220 -7.970947 8 C pz
104 7.255999 4 C pz 101 6.749763 4 C s
43 -5.503773 2 N s 162 -5.485159 6 C pz
307 5.451116 11 C pz 372 -5.074034 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968011D-01
MO Center= 2.3D-01, 3.8D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.061850 10 C s 220 9.704956 8 C pz
219 8.576732 8 C py 132 5.171731 5 C py
307 -4.933825 11 C pz 335 4.921856 12 C py
306 -4.172905 11 C py 130 -4.100255 5 C s
104 -3.715411 4 C pz 162 3.728075 6 C pz
Vector 114 Occ=0.000000D+00 E= 4.016561D-01
MO Center= -2.2D-01, -1.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.167741 10 C s 220 10.386400 8 C pz
218 -9.129318 8 C px 335 -8.933905 12 C py
161 -8.126032 6 C py 130 -7.821330 5 C s
162 7.857333 6 C pz 334 -7.746742 12 C px
305 7.199491 11 C px 352 7.132541 13 H s
Vector 115 Occ=0.000000D+00 E= 4.160733D-01
MO Center= -6.6D-01, -2.6D-01, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.845530 11 C pz 220 15.758120 8 C pz
103 12.514939 4 C py 217 11.797086 8 C s
130 -10.022146 5 C s 372 -10.020759 14 N s
104 -9.620136 4 C pz 162 9.499976 6 C pz
101 -9.041835 4 C s 160 8.653558 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180430D-01
MO Center= 2.3D-01, 7.9D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.073769 10 C s 335 5.349397 12 C py
336 -5.160552 12 C pz 133 -4.864239 5 C pz
104 4.717030 4 C pz 305 4.240152 11 C px
352 -4.160651 13 H s 271 3.588278 10 C s
155 3.345026 6 C s 449 3.277083 17 H s
Vector 117 Occ=0.000000D+00 E= 4.225551D-01
MO Center= -3.0D-01, -4.8D-01, 7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.685097 6 C py 459 7.734571 18 H s
307 -7.624496 11 C pz 217 -6.478036 8 C s
305 5.846886 11 C px 14 5.538226 1 O s
45 5.371407 2 N py 306 5.231765 11 C py
46 -4.839158 2 N pz 162 -4.700635 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.239320D-01
MO Center= -8.0D-01, -7.2D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.108442 6 C py 103 7.387259 4 C py
220 7.408465 8 C pz 307 -6.354925 11 C pz
217 5.720293 8 C s 459 5.592328 18 H s
372 -5.178558 14 N s 131 5.152483 5 C px
335 -4.711784 12 C py 133 4.659848 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336993D-01
MO Center= -2.5D-01, -1.9D-01, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.671798 14 N py 217 7.500427 8 C s
104 -6.861007 4 C pz 131 6.315293 5 C px
133 6.279563 5 C pz 219 -6.237340 8 C py
430 6.258983 16 O s 306 -6.205604 11 C py
401 -6.134784 15 O s 449 -4.649101 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386577D-01
MO Center= 2.5D-01, -3.3D-01, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.069404 5 C py 220 8.119186 8 C pz
217 6.256456 8 C s 162 6.102898 6 C pz
449 6.064225 17 H s 336 -5.498708 12 C pz
160 5.268606 6 C px 161 -5.186818 6 C py
126 -4.953593 5 C s 102 4.796910 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430603D-01
MO Center= -2.5D-01, 3.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.898625 12 C py 306 -8.315321 11 C py
219 7.859847 8 C py 46 -5.756332 2 N pz
72 -4.326364 3 O s 45 4.157273 2 N py
329 4.139252 12 C s 275 4.051172 10 C s
104 3.955890 4 C pz 14 3.722683 1 O s
Vector 122 Occ=0.000000D+00 E= 4.451566D-01
MO Center= -1.0D-01, 1.3D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.442185 6 C pz 132 10.231851 5 C py
131 8.962410 5 C px 219 -8.688969 8 C py
217 7.561844 8 C s 220 7.339114 8 C pz
130 -6.250532 5 C s 305 -5.927260 11 C px
101 -5.760082 4 C s 104 -5.728061 4 C pz
Vector 123 Occ=0.000000D+00 E= 4.512231D-01
MO Center= -2.8D-02, -3.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.309089 4 C pz 220 -8.663388 8 C pz
133 -7.209356 5 C pz 372 -7.176971 14 N s
219 6.985132 8 C py 374 6.766018 14 N py
336 -6.447650 12 C pz 335 5.474467 12 C py
430 5.409934 16 O s 306 -5.233525 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527296D-01
MO Center= -1.1D+00, -1.2D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.415673 10 C s 218 9.094197 8 C px
220 -7.017682 8 C pz 160 -6.766394 6 C px
375 5.788777 14 N pz 305 -5.406738 11 C px
130 4.862837 5 C s 372 -4.783410 14 N s
307 -4.698377 11 C pz 430 4.477727 16 O s
Vector 125 Occ=0.000000D+00 E= 4.586494D-01
MO Center= -1.6D+00, -7.3D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.829844 8 C pz 307 -9.663116 11 C pz
217 7.364492 8 C s 159 7.040289 6 C s
188 -4.845746 7 O s 131 4.591290 5 C px
213 4.200953 8 C s 248 -4.031342 9 O py
499 -4.007393 22 H s 373 -3.943865 14 N px
Vector 126 Occ=0.000000D+00 E= 4.640889D-01
MO Center= -5.7D-01, 4.4D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.803292 8 C pz 43 8.261610 2 N s
307 -8.117530 11 C pz 14 -5.998239 1 O s
162 -5.782065 6 C pz 372 -5.215743 14 N s
102 5.017400 4 C px 104 -4.736129 4 C pz
375 4.231100 14 N pz 335 4.099799 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672598D-01
MO Center= 2.7D-01, -4.6D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.141991 8 C s 103 14.066735 4 C py
219 -12.866327 8 C py 131 12.096570 5 C px
162 10.433165 6 C pz 220 9.174481 8 C pz
130 -9.015529 5 C s 101 -8.028942 4 C s
45 -7.760682 2 N py 159 7.794068 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743418D-01
MO Center= -7.0D-02, -3.9D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.283609 5 C px 43 10.121072 2 N s
162 8.709926 6 C pz 217 7.100758 8 C s
336 -7.018739 12 C pz 72 -5.787867 3 O s
133 5.330963 5 C pz 449 -5.321122 17 H s
219 -5.108112 8 C py 102 -4.852360 4 C px
Vector 129 Occ=0.000000D+00 E= 4.777921D-01
MO Center= -1.9D-01, -2.5D-02, -5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.545809 8 C pz 131 8.905671 5 C px
217 7.278685 8 C s 372 -7.048021 14 N s
43 6.996955 2 N s 101 -6.333478 4 C s
130 -5.551996 5 C s 375 -5.382238 14 N pz
103 5.127732 4 C py 132 4.978840 5 C py
Vector 130 Occ=0.000000D+00 E= 4.813234D-01
MO Center= 1.2D-01, 4.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.852573 8 C pz 104 -11.577675 4 C pz
131 9.826860 5 C px 372 9.255415 14 N s
307 -9.044565 11 C pz 217 8.185287 8 C s
130 -6.936334 5 C s 132 6.756208 5 C py
162 6.743719 6 C pz 160 6.530135 6 C px
Vector 131 Occ=0.000000D+00 E= 4.865131D-01
MO Center= -8.5D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.345941 14 N s 43 7.997642 2 N s
430 -6.066623 16 O s 161 5.686449 6 C py
220 -5.414850 8 C pz 307 5.249768 11 C pz
459 4.263611 18 H s 219 -4.211873 8 C py
335 4.025650 12 C py 218 -3.967271 8 C px
Vector 132 Occ=0.000000D+00 E= 4.929330D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.978912 6 C px 131 14.938295 5 C px
217 13.882846 8 C s 220 12.492540 8 C pz
132 12.040956 5 C py 101 -10.576171 4 C s
133 9.884220 5 C pz 162 9.786110 6 C pz
130 -9.703534 5 C s 334 -9.573589 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992805D-01
MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.642212 14 N s 162 -8.061702 6 C pz
220 -8.033703 8 C pz 218 7.772390 8 C px
188 7.327305 7 O s 217 -7.225863 8 C s
307 6.633591 11 C pz 401 -6.452163 15 O s
430 -6.173242 16 O s 132 -5.946226 5 C py
Vector 134 Occ=0.000000D+00 E= 5.042976D-01
MO Center= 8.1D-03, 8.5D-03, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.163906 14 N s 43 12.990742 2 N s
217 -9.151935 8 C s 103 -8.840109 4 C py
131 -8.251937 5 C px 160 -8.151860 6 C px
72 -8.078538 3 O s 430 -6.965089 16 O s
130 6.204453 5 C s 162 -6.137907 6 C pz
center of mass
--------------
x = -0.11358874 y = -0.08082001 z = 0.03813005
moments of inertia (a.u.)
------------------
4221.852572004311 -836.188916648738 -1138.116467862701
-836.188916648738 4203.499832928210 -245.603515726540
-1138.116467862701 -245.603515726540 2945.345642817978
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.097380 7.861859 7.861859 -15.626339
1 0 1 0 -0.971269 8.969094 8.969094 -18.909457
1 0 0 1 -0.617566 -1.717993 -1.717993 2.818420
2 2 0 0 -83.655798 -416.699000 -416.699000 749.742202
2 1 1 0 -8.199843 -222.332664 -222.332664 436.465484
2 1 0 1 -9.473146 -290.580708 -290.580708 571.688271
2 0 2 0 -74.003694 -443.206335 -443.206335 812.408977
2 0 1 1 3.325428 -70.697654 -70.697654 144.720736
2 0 0 2 -90.462404 -753.442479 -753.442479 1416.422553
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.352682 0.710818 5.738059 -0.000008 0.000032 -0.000040
2 N 3.555143 1.854089 3.871277 -0.000005 -0.000206 0.000200
3 O 4.371767 3.942588 3.233691 0.000082 0.000207 -0.000055
4 C 1.556827 0.680378 2.350798 -0.000044 0.000079 -0.000119
5 C 0.588391 -1.624792 3.115060 -0.000008 -0.000117 -0.000060
6 C -1.716849 -2.601904 1.888785 0.000020 0.000008 -0.000078
7 O -4.105653 -1.830102 3.230775 -0.000069 0.000023 -0.000024
8 C -1.732833 -1.848808 -0.813106 -0.000009 0.000102 -0.000073
9 O -3.093440 -3.360779 -2.444036 0.000098 0.000028 0.000061
10 C -1.639604 -5.205915 -3.761719 -0.000090 0.000066 0.000063
11 C -0.703647 0.468693 -1.497688 -0.000065 -0.000254 0.000029
12 C 0.831739 1.899597 0.126826 -0.000069 0.000019 -0.000087
13 H 1.507357 3.740677 -0.387693 0.000078 0.000010 0.000025
14 N -1.143048 1.536083 -4.006860 -0.000002 0.000096 0.000077
15 O -1.379422 3.846989 -4.179227 -0.000000 -0.000086 -0.000001
16 O -1.239275 0.111018 -5.842347 -0.000006 0.000005 -0.000001
17 H 1.403324 -2.605307 4.701669 -0.000022 0.000008 0.000091
18 H -1.860146 -4.650329 2.043218 0.000039 0.000010 -0.000020
19 H -4.016972 -0.019802 3.389639 0.000031 -0.000020 0.000048
20 H -2.964001 -6.278420 -4.917080 0.000019 0.000006 -0.000008
21 H -0.700642 -6.486607 -2.436480 0.000027 0.000016 -0.000027
22 H -0.237344 -4.308632 -4.974830 0.000004 -0.000034 0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.63 |
----------------------------------------
| WALL | 0.01 | 19.34 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -831.89955711 -5.9D-07 0.00023 0.00004 0.00139 0.00423 3988.1
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 1.23288 -0.00005
2 Stretch 2 3 1.23370 0.00023
3 Stretch 2 4 1.46676 0.00012
4 Stretch 4 5 1.38355 0.00006
5 Stretch 4 12 1.39589 -0.00002
6 Stretch 5 6 1.47532 -0.00003
7 Stretch 5 17 1.07709 0.00006
8 Stretch 6 7 1.50634 0.00004
9 Stretch 6 8 1.48430 -0.00005
10 Stretch 6 18 1.08970 -0.00001
11 Stretch 7 19 0.96280 -0.00001
12 Stretch 8 9 1.37965 -0.00014
13 Stretch 8 11 1.38990 -0.00016
14 Stretch 9 10 1.42529 -0.00007
15 Stretch 10 20 1.08953 -0.00001
16 Stretch 10 21 1.09452 -0.00001
17 Stretch 10 22 1.09004 -0.00001
18 Stretch 11 12 1.40446 0.00003
19 Stretch 11 14 1.46156 -0.00006
20 Stretch 12 13 1.07291 0.00003
21 Stretch 14 15 1.23264 -0.00009
22 Stretch 14 16 1.23073 -0.00000
23 Bend 1 2 3 122.60338 -0.00001
24 Bend 1 2 4 118.59010 0.00001
25 Bend 2 4 5 118.68806 0.00000
26 Bend 2 4 12 117.70651 0.00004
27 Bend 3 2 4 118.80652 -0.00000
28 Bend 4 5 6 119.12441 -0.00003
29 Bend 4 5 17 120.28410 0.00002
30 Bend 4 12 11 115.20636 -0.00002
31 Bend 4 12 13 122.82388 -0.00002
32 Bend 5 4 12 123.51418 -0.00005
33 Bend 5 6 7 113.04785 -0.00001
34 Bend 5 6 8 109.53020 0.00002
35 Bend 5 6 18 111.91255 -0.00001
36 Bend 6 5 17 120.33719 0.00001
37 Bend 6 7 19 105.66641 -0.00001
38 Bend 6 8 9 116.73395 -0.00004
39 Bend 6 8 11 119.06054 0.00004
40 Bend 7 6 8 112.11971 -0.00001
41 Bend 7 6 18 100.13443 0.00001
42 Bend 8 6 18 109.81144 -0.00001
43 Bend 8 9 10 114.93755 0.00000
44 Bend 8 11 12 122.87819 0.00005
45 Bend 8 11 14 121.02690 -0.00001
46 Bend 9 8 11 123.58297 -0.00001
47 Bend 9 10 20 106.50913 0.00001
48 Bend 9 10 21 110.83997 0.00001
49 Bend 9 10 22 110.92576 0.00002
50 Bend 11 12 13 121.80389 0.00005
51 Bend 11 14 15 117.82497 0.00001
52 Bend 11 14 16 119.12782 -0.00000
53 Bend 12 11 14 116.08791 -0.00003
54 Bend 15 14 16 123.04421 -0.00001
55 Bend 20 10 21 109.20906 0.00000
56 Bend 20 10 22 109.53141 -0.00001
57 Bend 21 10 22 109.75610 -0.00002
58 Torsion 1 2 4 5 2.03978 0.00000
59 Torsion 1 2 4 12 -174.61025 0.00000
60 Torsion 2 4 5 6 168.97222 -0.00000
61 Torsion 2 4 5 17 -5.25501 0.00001
62 Torsion 2 4 12 11 167.86354 0.00002
63 Torsion 2 4 12 13 -7.52788 0.00002
64 Torsion 3 2 4 5 -177.97957 0.00000
65 Torsion 3 2 4 12 5.37039 0.00000
66 Torsion 4 5 6 7 -91.35789 -0.00001
67 Torsion 4 5 6 8 34.45239 -0.00001
68 Torsion 4 5 6 18 156.47835 -0.00001
69 Torsion 4 12 11 8 8.73429 -0.00000
70 Torsion 4 12 11 14 -170.31128 -0.00002
71 Torsion 5 4 12 11 -8.61151 0.00002
72 Torsion 5 4 12 13 175.99706 0.00002
73 Torsion 5 6 7 19 53.00456 -0.00001
74 Torsion 5 6 8 9 154.47038 0.00000
75 Torsion 5 6 8 11 -34.24732 -0.00000
76 Torsion 6 5 4 12 -14.58529 -0.00000
77 Torsion 6 8 9 10 -96.70658 -0.00000
78 Torsion 6 8 11 12 14.14820 -0.00000
79 Torsion 6 8 11 14 -166.85212 0.00001
80 Torsion 7 6 5 17 82.86620 -0.00002
81 Torsion 7 6 8 9 -79.18946 -0.00000
82 Torsion 7 6 8 11 92.09284 -0.00001
83 Torsion 8 6 5 17 -151.32352 -0.00002
84 Torsion 8 6 7 19 -71.40462 -0.00002
85 Torsion 8 9 10 20 178.30153 -0.00000
86 Torsion 8 9 10 21 59.61557 -0.00001
87 Torsion 8 9 10 22 -62.57760 -0.00000
88 Torsion 8 11 12 13 -175.82257 0.00000
89 Torsion 8 11 14 15 144.15156 -0.00001
90 Torsion 8 11 14 16 -36.45883 -0.00000
91 Torsion 9 8 6 18 31.19469 0.00000
92 Torsion 9 8 11 12 -175.20301 -0.00001
93 Torsion 9 8 11 14 3.79668 0.00000
94 Torsion 10 9 8 11 92.44398 -0.00000
95 Torsion 11 8 6 18 -157.52301 -0.00000
96 Torsion 12 4 5 17 171.18748 0.00001
97 Torsion 12 11 14 15 -36.78382 0.00000
98 Torsion 12 11 14 16 142.60578 0.00001
99 Torsion 13 12 11 14 5.13186 -0.00001
100 Torsion 17 5 6 18 -29.29756 -0.00002
101 Torsion 18 6 7 19 172.21652 -0.00002
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.75006E-07
Largest S eigenvalue : 6.11080E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.75D-07 1.54D-06 2.25D-06 5.55D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3813.6
Time prior to 1st pass: 3813.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995438973 -1.86D+03 4.16D-05 8.72D-05 3823.4
d= 0,ls=0.0,diis 2 -831.8995526006 -8.70D-06 3.35D-05 4.55D-05 3833.2
d= 0,ls=0.0,diis 3 -831.8995175378 3.51D-05 2.43D-05 3.83D-04 3842.9
d= 0,ls=0.0,diis 4 -831.8995573247 -3.98D-05 2.44D-06 1.79D-06 3852.7
d= 0,ls=0.0,diis 5 -831.8995574906 -1.66D-07 9.60D-07 2.53D-07 3862.5
Total DFT energy = -831.899557490563
One electron energy = -3196.911810124860
Coulomb energy = 1441.996488723222
Exchange-Corr. energy = -106.109177895714
Nuclear repulsion energy = 1029.124941806788
Numeric. integr. density = 112.000030467818
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004202D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107832D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389633 14 N s 422 0.269949 16 O s
393 0.265321 15 O s 368 0.164121 14 N s
426 0.158769 16 O s 397 0.152036 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101997D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390562 2 N s 6 0.268334 1 O s
64 0.266768 3 O s 10 0.157653 1 O s
68 0.155829 3 O s 39 0.150550 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397452D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.440502 9 O s 242 0.277889 9 O s
393 -0.179669 15 O s 422 0.156395 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304692D-01
MO Center= -8.2D-01, 3.4D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.323283 16 O s 393 0.312366 15 O s
238 0.236871 9 O s 426 -0.232029 16 O s
397 0.219970 15 O s 366 0.165711 14 N py
242 0.157210 9 O s
Vector 20 Occ=2.000000D+00 E=-9.266154D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356875 1 O s 64 -0.358076 3 O s
10 0.264114 1 O s 68 -0.264945 3 O s
37 -0.164485 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708344D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503069 7 O s 184 0.348016 7 O s
176 -0.170745 7 O s 151 0.168430 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489600D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251124 11 C s 93 0.241475 4 C s
325 0.212251 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938504D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248399 4 C s 296 -0.242645 11 C s
372 0.157792 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439446D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267354 6 C s 209 0.203560 8 C s
122 0.161335 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000910D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351421 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759382D-01
MO Center= 8.6D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286853 12 C s 364 -0.221176 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361907D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211048 5 C s 209 0.207029 8 C s
267 0.199181 10 C s 35 0.194769 2 N s
238 -0.163780 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008062D-01
MO Center= -4.7D-01, -4.2D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249861 6 C s 325 0.171902 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587575D-01
MO Center= 4.6D-02, 4.3D-01, -8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217854 16 O s 422 0.200592 16 O s
364 -0.195458 14 N s 397 0.168463 15 O s
393 0.159008 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449563D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191204 1 O s 68 0.181663 3 O s
6 0.174586 1 O s 64 0.165323 3 O s
35 -0.161791 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170514D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272272 14 N px 361 0.179188 14 N px
220 0.176399 8 C pz 369 0.172235 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088615D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229365 2 N px 38 -0.193667 2 N pz
32 0.150564 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041759D-01
MO Center= -4.3D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143080 9 O pz 240 0.139207 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015664D-01
MO Center= 4.5D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215720 15 O s 366 0.197345 14 N py
395 -0.184725 15 O py 426 0.182445 16 O s
393 -0.179265 15 O s 425 -0.156786 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929837D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224597 1 O s 68 -0.196063 3 O s
6 0.179811 1 O s 9 0.161421 1 O pz
37 0.157932 2 N py 64 -0.155946 3 O s
38 -0.153410 2 N pz 66 -0.153539 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815479D-01
MO Center= 3.0D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188316 4 C s
Vector 37 Occ=2.000000D+00 E=-3.680791D-01
MO Center= -1.1D+00, -7.8D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211843 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552273D-01
MO Center= -5.2D-01, -1.2D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160189 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494150D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192258 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186915D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.149971 10 C py
Vector 41 Occ=2.000000D+00 E=-3.077379D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184416 6 C py 181 0.160469 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016171D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.146814 12 C py 123 0.133688 5 C px
209 0.133615 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629308D-01
MO Center= -8.6D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166525 17 H s 125 0.155204 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441455D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243340 9 O px 243 0.213527 9 O px
235 0.167891 9 O px 268 -0.159566 10 C px
477 0.157579 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354370D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178518 7 O py 184 -0.175341 7 O s
457 0.154225 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172000D-01
MO Center= -3.5D-01, 6.9D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144889 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020688D-01
MO Center= -5.5D-01, 6.4D-01, -2.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224136 15 O px 398 0.202344 15 O px
425 0.178257 16 O pz 423 -0.162484 16 O px
396 0.158583 15 O pz 429 0.157345 16 O pz
390 0.154661 15 O px
Vector 48 Occ=2.000000D+00 E=-1.975005D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245857 16 O px 372 0.237318 14 N s
427 -0.224644 16 O px 394 0.208876 15 O px
398 0.191596 15 O px 307 0.182325 11 C pz
419 -0.169336 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948391D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237248 3 O px 69 0.216912 3 O px
7 -0.201888 1 O px 9 0.183917 1 O pz
11 -0.184426 1 O px 13 0.165872 1 O pz
67 -0.165275 3 O pz 61 0.163230 3 O px
71 -0.150513 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923469D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187967 3 O pz 7 0.181948 1 O px
71 0.180113 3 O pz 11 0.164067 1 O px
43 0.163864 2 N s 65 0.161470 3 O px
396 0.154953 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.794972D-01
MO Center= -7.1D-01, 2.4D-01, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.236514 16 O py 396 0.228360 15 O pz
400 0.215689 15 O pz 428 0.212907 16 O py
420 0.165713 16 O py 392 0.157842 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751867D-01
MO Center= -1.1D+00, -5.8D-01, -6.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.177495 8 C py 162 0.173373 6 C pz
183 0.171274 7 O pz 396 0.169302 15 O pz
187 0.160847 7 O pz 400 0.158379 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716479D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261583 1 O py 67 -0.255778 3 O pz
12 0.237338 1 O py 71 -0.234669 3 O pz
4 0.182878 1 O py 131 -0.181597 5 C px
7 0.177094 1 O px 63 -0.177953 3 O pz
11 0.171222 1 O px 65 -0.162928 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441607D-01
MO Center= -1.4D+00, -1.1D+00, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.254180 7 O pz 187 0.249041 7 O pz
241 -0.198450 9 O pz 245 -0.197669 9 O pz
179 0.177070 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.309340D-01
MO Center= -1.1D-01, -5.2D-02, 9.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180839 11 C px
Vector 56 Occ=2.000000D+00 E=-4.967955D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182521 8 C px 214 0.181618 8 C px
330 -0.182413 12 C px 326 -0.176215 12 C px
219 -0.152039 8 C py
Vector 57 Occ=0.000000D+00 E= 3.323883D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.282042 8 C pz 40 -0.246929 2 N px
161 0.230731 6 C py 36 -0.212162 2 N px
42 0.203077 2 N pz 38 0.173327 2 N pz
69 0.164911 3 O px 162 0.164874 6 C pz
11 0.161195 1 O px 41 0.156526 2 N py
Vector 58 Occ=0.000000D+00 E= 3.639311D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.356909 14 N px 275 0.316218 10 C s
365 0.305028 14 N px 372 -0.256987 14 N s
427 -0.238543 16 O px 398 -0.235798 15 O px
271 0.227524 10 C s 499 -0.214984 22 H s
423 -0.209907 16 O px 307 -0.208477 11 C pz
Vector 59 Occ=0.000000D+00 E= 8.279276D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312571 10 C s 479 -2.060618 20 H s
220 1.751187 8 C pz 489 -1.676103 21 H s
219 1.305322 8 C py 499 -1.289582 22 H s
161 -1.150824 6 C py 459 -1.131511 18 H s
271 0.909526 10 C s 372 -0.849660 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034600D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.819973 17 H s 133 -2.766673 5 C pz
479 -2.411503 20 H s 459 2.293736 18 H s
131 -2.175277 5 C px 275 2.013330 10 C s
161 1.813116 6 C py 102 1.800495 4 C px
217 -1.511289 8 C s 43 -1.401805 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103789D-01
MO Center= -1.3D+00, -3.0D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.008955 13 H s 161 2.817975 6 C py
459 2.409588 18 H s 335 2.340394 12 C py
479 -2.182444 20 H s 489 2.100415 21 H s
469 -1.825003 19 H s 133 -1.252841 5 C pz
449 1.173439 17 H s 131 -1.067729 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165471D-01
MO Center= -3.8D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.392772 10 C s 459 3.743275 18 H s
479 3.465644 20 H s 499 -3.421463 22 H s
219 2.993052 8 C py 335 2.961081 12 C py
352 -2.971903 13 H s 217 -2.510001 8 C s
489 -2.469778 21 H s 103 -2.002135 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281127D-01
MO Center= -4.5D-01, 1.0D-01, 3.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.233186 13 H s 335 -3.193481 12 C py
275 2.973656 10 C s 220 2.878304 8 C pz
479 2.598534 20 H s 449 2.554490 17 H s
489 -2.337459 21 H s 307 -2.318073 11 C pz
469 -2.006753 19 H s 333 -1.857998 12 C s
Vector 64 Occ=0.000000D+00 E= 1.299917D-01
MO Center= 6.0D-01, -1.4D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.468064 17 H s 133 -5.272406 5 C pz
459 -4.761978 18 H s 352 -4.486351 13 H s
131 -4.392752 5 C px 161 -4.193069 6 C py
335 3.805095 12 C py 219 2.760456 8 C py
132 2.102690 5 C py 104 1.978733 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377030D-01
MO Center= 2.5D-01, -9.7D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.521936 18 H s 499 3.240124 22 H s
489 -2.686730 21 H s 352 -2.375717 13 H s
161 2.259411 6 C py 335 1.681301 12 C py
278 1.173350 10 C pz 449 -1.077762 17 H s
334 0.891655 12 C px 131 0.872367 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415086D-01
MO Center= -2.6D-01, -8.7D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.905889 18 H s 161 3.061106 6 C py
499 2.415378 22 H s 104 -2.281725 4 C pz
307 -1.800725 11 C pz 489 -1.787512 21 H s
479 -1.564072 20 H s 219 -1.497047 8 C py
305 -1.411258 11 C px 372 -1.341994 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473702D-01
MO Center= -1.0D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.941136 18 H s 219 4.796593 8 C py
43 -3.882120 2 N s 275 3.846406 10 C s
217 -3.135863 8 C s 130 3.037694 5 C s
131 -3.037763 5 C px 104 2.996652 4 C pz
277 2.970186 10 C py 372 -2.912135 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630346D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.706454 2 N s 459 -4.697196 18 H s
102 -4.484418 4 C px 104 -4.244634 4 C pz
161 -3.858107 6 C py 307 -3.531743 11 C pz
449 3.525537 17 H s 489 2.899822 21 H s
372 -2.197449 14 N s 499 -2.192201 22 H s
Vector 69 Occ=0.000000D+00 E= 1.799990D-01
MO Center= -2.4D-01, -1.8D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.816431 18 H s 449 -3.452863 17 H s
160 3.373771 6 C px 131 3.142370 5 C px
133 2.294161 5 C pz 372 2.107864 14 N s
307 2.075370 11 C pz 103 1.986685 4 C py
499 -1.984562 22 H s 335 -1.862807 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811499D-01
MO Center= 4.7D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.316244 6 C py 372 -4.011163 14 N s
307 -3.591709 11 C pz 479 3.469785 20 H s
489 -3.062932 21 H s 459 2.720739 18 H s
276 2.609533 10 C px 430 2.089577 16 O s
306 2.071850 11 C py 275 1.946635 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870579D-01
MO Center= -8.8D-02, 8.8D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.092033 11 C pz 372 5.924475 14 N s
217 -4.360944 8 C s 459 -4.225827 18 H s
161 -4.091905 6 C py 103 -3.705439 4 C py
352 3.616074 13 H s 304 -3.272951 11 C s
159 -2.912784 6 C s 277 2.664787 10 C py
Vector 72 Occ=0.000000D+00 E= 1.901989D-01
MO Center= -3.1D-01, -1.2D+00, 5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.650524 10 C s 161 -5.639192 6 C py
459 -4.988666 18 H s 220 4.960013 8 C pz
219 3.866003 8 C py 278 2.683605 10 C pz
132 2.491335 5 C py 130 -2.430914 5 C s
306 -2.339097 11 C py 102 -2.201780 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979802D-01
MO Center= -8.0D-01, 5.2D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.858423 2 N s 220 -5.011974 8 C pz
275 -4.619951 10 C s 307 4.169030 11 C pz
372 3.986151 14 N s 103 -2.887780 4 C py
217 -2.892879 8 C s 102 -2.751724 4 C px
72 -2.597663 3 O s 160 -2.529498 6 C px
Vector 74 Occ=0.000000D+00 E= 2.007084D-01
MO Center= -1.1D+00, -8.9D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.119846 8 C pz 489 4.224163 21 H s
162 3.983593 6 C pz 130 -3.676863 5 C s
131 3.441815 5 C px 101 -3.393085 4 C s
372 3.337891 14 N s 103 2.822485 4 C py
217 2.689069 8 C s 277 2.676954 10 C py
Vector 75 Occ=0.000000D+00 E= 2.009080D-01
MO Center= -4.1D-02, -2.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.235317 10 C s 161 -6.981550 6 C py
459 -6.507365 18 H s 219 6.073080 8 C py
220 5.333859 8 C pz 43 5.046108 2 N s
499 -3.642735 22 H s 102 -3.610537 4 C px
103 -2.774198 4 C py 277 2.415609 10 C py
Vector 76 Occ=0.000000D+00 E= 2.098675D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.888500 6 C pz 217 6.644113 8 C s
459 -4.513029 18 H s 131 4.478305 5 C px
275 -4.036386 10 C s 306 -3.689248 11 C py
159 3.582492 6 C s 336 -2.911870 12 C pz
489 2.795554 21 H s 102 -2.717052 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148239D-01
MO Center= -4.9D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.430498 10 C s 372 -6.810898 14 N s
307 -6.503701 11 C pz 161 4.738709 6 C py
220 4.731953 8 C pz 479 -4.712833 20 H s
132 4.138073 5 C py 401 4.083760 15 O s
104 -3.743482 4 C pz 101 -3.711717 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196575D-01
MO Center= -3.2D-02, 2.4D-02, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.182629 10 C s 401 -4.726688 15 O s
372 3.545421 14 N s 499 -3.368882 22 H s
334 -3.338200 12 C px 132 3.304225 5 C py
102 3.021942 4 C px 305 2.958656 11 C px
374 2.734530 14 N py 489 -2.530693 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211215D-01
MO Center= -5.5D-01, -5.5D-01, 4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.147905 14 N s 43 6.959789 2 N s
307 -6.654670 11 C pz 104 -6.471418 4 C pz
219 5.582038 8 C py 160 5.443656 6 C px
220 4.698358 8 C pz 479 3.489582 20 H s
275 3.419576 10 C s 336 3.345658 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286454D-01
MO Center= 3.2D-01, -7.6D-01, 1.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.862102 8 C py 275 10.535959 10 C s
217 -9.767554 8 C s 131 -7.744825 5 C px
335 7.588456 12 C py 103 -6.638720 4 C py
162 -6.586613 6 C pz 305 6.383799 11 C px
352 -5.446889 13 H s 133 -5.414615 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336529D-01
MO Center= 2.1D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.111496 10 C s 217 -8.017294 8 C s
132 -7.371474 5 C py 220 -6.737239 8 C pz
131 -6.142974 5 C px 104 6.027466 4 C pz
219 5.779664 8 C py 130 5.412202 5 C s
159 -5.131716 6 C s 305 5.013257 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395927D-01
MO Center= 2.3D-01, 3.0D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.498659 2 N s 220 6.071507 8 C pz
102 -5.908916 4 C px 131 5.700786 5 C px
161 4.132486 6 C py 101 -3.836386 4 C s
72 -3.800488 3 O s 14 -3.661102 1 O s
104 -3.651601 4 C pz 218 3.403579 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412690D-01
MO Center= 5.5D-02, 5.5D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.377525 12 C py 352 -8.226728 13 H s
43 6.375500 2 N s 218 5.492108 8 C px
275 -3.706828 10 C s 499 3.585475 22 H s
161 3.503284 6 C py 306 -3.327768 11 C py
334 3.265103 12 C px 305 -3.236415 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443091D-01
MO Center= -1.2D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.657390 10 C s 449 6.486624 17 H s
459 -5.788361 18 H s 217 -5.532995 8 C s
161 -4.827429 6 C py 103 -4.405494 4 C py
306 4.144840 11 C py 133 -4.095577 5 C pz
131 -3.827986 5 C px 132 3.832276 5 C py
Vector 85 Occ=0.000000D+00 E= 2.517038D-01
MO Center= -7.6D-01, -7.6D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.009444 6 C pz 160 6.947196 6 C px
130 -6.317543 5 C s 335 -5.523668 12 C py
430 5.121930 16 O s 103 5.079695 4 C py
218 -4.521991 8 C px 219 -4.486845 8 C py
217 4.420937 8 C s 352 4.164514 13 H s
Vector 86 Occ=0.000000D+00 E= 2.525150D-01
MO Center= 1.3D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.880342 5 C pz 449 -10.022985 17 H s
459 8.710117 18 H s 43 6.760639 2 N s
161 6.524019 6 C py 131 6.201958 5 C px
104 -5.990651 4 C pz 275 5.618374 10 C s
220 3.311759 8 C pz 160 2.738198 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587881D-01
MO Center= 7.4D-02, -3.7D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.620137 6 C pz 131 10.466345 5 C px
220 9.545288 8 C pz 217 8.876509 8 C s
159 6.688575 6 C s 130 -6.557979 5 C s
104 -6.093104 4 C pz 459 -6.003358 18 H s
101 -5.962515 4 C s 103 5.904932 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678066D-01
MO Center= -3.4D-01, 6.8D-02, 3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.292157 5 C px 305 -9.418228 11 C px
162 7.568546 6 C pz 102 -7.485582 4 C px
132 6.242443 5 C py 372 -5.381438 14 N s
217 5.290001 8 C s 101 -4.548970 4 C s
219 -4.498301 8 C py 130 -4.408209 5 C s
Vector 89 Occ=0.000000D+00 E= 2.683047D-01
MO Center= -4.1D-01, -8.6D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.774070 14 N s 160 7.966952 6 C px
162 7.093554 6 C pz 218 -6.238553 8 C px
130 -6.004124 5 C s 430 -5.755180 16 O s
489 -5.686604 21 H s 459 5.132087 18 H s
217 4.976164 8 C s 161 4.698354 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774237D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.583303 6 C pz 336 -7.750973 12 C pz
131 7.675017 5 C px 217 5.856469 8 C s
307 4.822294 11 C pz 219 -4.615995 8 C py
132 4.365219 5 C py 102 -4.117777 4 C px
352 -4.021720 13 H s 103 3.909272 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828024D-01
MO Center= 2.5D-01, -1.0D+00, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.598156 5 C py 14 6.757986 1 O s
336 -5.949437 12 C pz 45 5.873984 2 N py
334 -5.730721 12 C px 46 -5.346608 2 N pz
162 5.097028 6 C pz 218 -4.846562 8 C px
72 -4.528460 3 O s 160 4.406538 6 C px
Vector 92 Occ=0.000000D+00 E= 2.855885D-01
MO Center= -2.3D-01, -9.2D-02, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.235440 14 N s 220 -11.833950 8 C pz
307 10.871631 11 C pz 132 -6.654832 5 C py
217 -6.325998 8 C s 131 -6.269654 5 C px
159 -5.996206 6 C s 162 -5.238517 6 C pz
72 5.101470 3 O s 45 -4.812809 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867109D-01
MO Center= 1.4D-01, 3.5D-02, 5.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.067326 5 C px 217 21.112363 8 C s
220 19.487926 8 C pz 104 -18.325460 4 C pz
132 18.397116 5 C py 162 17.785433 6 C pz
160 17.386092 6 C px 307 -16.723970 11 C pz
130 -15.761264 5 C s 101 -15.153983 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912481D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.186426 2 N s 102 -8.963297 4 C px
161 -8.158341 6 C py 219 8.132961 8 C py
372 6.697866 14 N s 306 -5.979516 11 C py
103 -5.617967 4 C py 14 -5.483364 1 O s
104 -5.194617 4 C pz 335 5.135085 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957481D-01
MO Center= -2.1D-01, 7.0D-02, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.016019 11 C pz 103 -10.813497 4 C py
161 -8.497514 6 C py 220 -8.261935 8 C pz
372 7.872500 14 N s 217 -7.664532 8 C s
219 7.648163 8 C py 45 6.820268 2 N py
72 -6.741811 3 O s 104 5.997200 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026013D-01
MO Center= 2.1D-02, -6.4D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.870122 2 N s 220 -10.164315 8 C pz
219 -9.089744 8 C py 372 -8.859354 14 N s
102 -8.779302 4 C px 306 7.694516 11 C py
275 -7.487001 10 C s 104 -6.975349 4 C pz
14 -6.768563 1 O s 307 -6.561457 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071227D-01
MO Center= -2.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.736733 5 C px 372 13.347241 14 N s
307 11.769708 11 C pz 162 10.892616 6 C pz
219 -8.403745 8 C py 336 -8.270666 12 C pz
130 -8.148081 5 C s 217 8.005044 8 C s
43 6.827601 2 N s 101 -6.666159 4 C s
Vector 98 Occ=0.000000D+00 E= 3.142342D-01
MO Center= 4.6D-01, -4.6D-01, -9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.450901 8 C py 307 6.955997 11 C pz
372 6.729834 14 N s 161 -5.928201 6 C py
217 -5.600242 8 C s 131 -5.339810 5 C px
306 -5.147307 11 C py 275 4.738384 10 C s
159 -4.592978 6 C s 103 -4.540245 4 C py
Vector 99 Occ=0.000000D+00 E= 3.247690D-01
MO Center= 3.1D-01, 8.6D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.195371 2 N s 104 -6.109224 4 C pz
220 5.780644 8 C pz 372 -5.393415 14 N s
162 4.842260 6 C pz 102 -4.660065 4 C px
307 -4.291496 11 C pz 459 -3.872968 18 H s
97 -3.798056 4 C s 130 -3.614277 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305410D-01
MO Center= -5.0D-01, -5.6D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.705569 10 C s 219 10.722863 8 C py
162 -7.388807 6 C pz 336 7.180484 12 C pz
43 -6.961881 2 N s 307 -6.863137 11 C pz
217 -6.133795 8 C s 160 -5.840836 6 C px
220 5.675725 8 C pz 130 5.560222 5 C s
Vector 101 Occ=0.000000D+00 E= 3.350852D-01
MO Center= 1.7D-01, -5.6D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.931659 8 C s 219 -18.128874 8 C py
103 15.038962 4 C py 43 -13.597355 2 N s
162 13.590130 6 C pz 131 12.332718 5 C px
160 12.089597 6 C px 130 -11.160000 5 C s
372 10.655612 14 N s 161 10.258555 6 C py
Vector 102 Occ=0.000000D+00 E= 3.405000D-01
MO Center= 3.9D-01, 3.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.358178 8 C s 104 10.176708 4 C pz
131 -9.992878 5 C px 162 -9.024054 6 C pz
372 8.950356 14 N s 219 8.708173 8 C py
220 -7.947276 8 C pz 307 7.631487 11 C pz
132 -7.213393 5 C py 130 6.945099 5 C s
Vector 103 Occ=0.000000D+00 E= 3.455519D-01
MO Center= -5.4D-01, -6.2D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.770036 14 N s 43 7.080778 2 N s
401 -5.661917 15 O s 307 5.352420 11 C pz
304 -3.792317 11 C s 306 -3.646143 11 C py
159 -3.491764 6 C s 213 -3.502266 8 C s
374 3.446630 14 N py 132 -3.028672 5 C py
Vector 104 Occ=0.000000D+00 E= 3.533613D-01
MO Center= -4.1D-01, -3.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.366179 10 C s 220 8.709001 8 C pz
307 -8.214005 11 C pz 104 -7.527661 4 C pz
43 6.324037 2 N s 336 5.660751 12 C pz
133 4.316545 5 C pz 306 3.803435 11 C py
271 3.674868 10 C s 305 -3.476179 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621269D-01
MO Center= -1.3D-01, -4.0D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.658129 8 C pz 275 12.955411 10 C s
131 11.047318 5 C px 307 -10.962069 11 C pz
132 10.063836 5 C py 101 -9.503219 4 C s
130 -8.911953 5 C s 162 8.907576 6 C pz
160 8.857626 6 C px 217 7.898553 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687600D-01
MO Center= -1.4D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.168846 5 C px 217 9.525343 8 C s
372 -7.121685 14 N s 132 6.680679 5 C py
220 6.631609 8 C pz 162 6.469619 6 C pz
101 -6.213446 4 C s 307 -5.988083 11 C pz
103 5.930602 4 C py 305 -5.912239 11 C px
Vector 107 Occ=0.000000D+00 E= 3.723482D-01
MO Center= -2.2D-01, 1.1D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.692280 14 N s 14 -4.092821 1 O s
46 4.055957 2 N pz 336 3.957642 12 C pz
133 3.774657 5 C pz 45 -3.646869 2 N py
104 -3.532250 4 C pz 307 3.534545 11 C pz
132 -3.223542 5 C py 72 3.197083 3 O s
Vector 108 Occ=0.000000D+00 E= 3.791769D-01
MO Center= 1.9D-01, 5.5D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.090942 12 C pz 131 -7.343180 5 C px
217 -6.948905 8 C s 103 -6.114259 4 C py
334 5.875774 12 C px 101 5.111484 4 C s
374 4.958594 14 N py 219 4.912456 8 C py
220 -4.924765 8 C pz 130 4.579850 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812495D-01
MO Center= 5.8D-01, -1.9D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.807379 5 C px 220 13.739126 8 C pz
217 11.699389 8 C s 162 9.949453 6 C pz
132 9.830589 5 C py 306 -8.697801 11 C py
104 -8.588046 4 C pz 160 8.012439 6 C px
161 -8.035466 6 C py 101 -7.735511 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851689D-01
MO Center= -4.9D-01, -2.7D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.989799 5 C px 220 9.444654 8 C pz
130 -9.112972 5 C s 162 8.795866 6 C pz
217 8.708185 8 C s 336 -8.580910 12 C pz
275 -8.278696 10 C s 160 8.184786 6 C px
218 -7.985168 8 C px 132 7.438674 5 C py
Vector 111 Occ=0.000000D+00 E= 3.922811D-01
MO Center= 1.2D-02, -3.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.129716 10 C s 217 -7.667988 8 C s
219 7.565348 8 C py 132 -6.908341 5 C py
305 5.559940 11 C px 159 -4.400685 6 C s
162 -4.343002 6 C pz 307 4.292958 11 C pz
131 -3.950505 5 C px 459 3.944543 18 H s
Vector 112 Occ=0.000000D+00 E= 3.940276D-01
MO Center= 2.0D-01, 6.3D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.967186 6 C py 219 8.505813 8 C py
130 8.378793 5 C s 220 -8.080096 8 C pz
104 7.297785 4 C pz 101 6.767841 4 C s
307 5.533300 11 C pz 43 -5.491877 2 N s
162 -5.492820 6 C pz 372 -5.057973 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968298D-01
MO Center= 2.3D-01, 3.8D-01, 9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.986950 10 C s 220 9.648699 8 C pz
219 8.640581 8 C py 132 5.234838 5 C py
335 4.857663 12 C py 307 -4.822010 11 C pz
306 -4.223345 11 C py 130 -4.072526 5 C s
162 3.742856 6 C pz 104 -3.601266 4 C pz
Vector 114 Occ=0.000000D+00 E= 4.016505D-01
MO Center= -2.1D-01, -1.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.055256 10 C s 220 10.317056 8 C pz
218 -9.102371 8 C px 335 -8.973926 12 C py
161 -8.160975 6 C py 162 7.870167 6 C pz
130 -7.804936 5 C s 334 -7.745944 12 C px
305 7.163101 11 C px 352 7.154782 13 H s
Vector 115 Occ=0.000000D+00 E= 4.161153D-01
MO Center= -6.6D-01, -2.8D-01, 7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.808892 11 C pz 220 15.725686 8 C pz
103 12.483841 4 C py 217 11.744093 8 C s
372 -10.064263 14 N s 130 -9.961460 5 C s
104 -9.451006 4 C pz 162 9.447346 6 C pz
101 -8.977978 4 C s 160 8.669080 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180172D-01
MO Center= 2.4D-01, 1.1D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.057591 10 C s 335 5.454490 12 C py
336 -5.214659 12 C pz 104 4.968893 4 C pz
133 -4.928624 5 C pz 305 4.441240 11 C px
352 -4.171453 13 H s 271 3.541856 10 C s
155 3.292049 6 C s 449 3.276877 17 H s
Vector 117 Occ=0.000000D+00 E= 4.225981D-01
MO Center= -2.8D-01, -4.8D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.571220 6 C py 459 7.660902 18 H s
307 -7.516982 11 C pz 217 -6.537028 8 C s
305 5.807604 11 C px 14 5.588272 1 O s
45 5.483342 2 N py 306 5.225037 11 C py
46 -4.829049 2 N pz 162 -4.721079 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.239950D-01
MO Center= -8.1D-01, -7.3D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.268961 6 C py 220 7.437754 8 C pz
103 7.376637 4 C py 307 -6.421759 11 C pz
217 5.693166 8 C s 459 5.707844 18 H s
372 -5.223786 14 N s 131 5.163935 5 C px
335 -4.717480 12 C py 133 4.692048 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336664D-01
MO Center= -2.6D-01, -1.9D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.625052 14 N py 217 7.570847 8 C s
104 -6.901886 4 C pz 131 6.336758 5 C px
219 -6.302303 8 C py 133 6.242517 5 C pz
306 -6.229421 11 C py 430 6.210061 16 O s
401 -6.128454 15 O s 449 -4.593619 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386434D-01
MO Center= 2.5D-01, -3.3D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.086533 5 C py 220 8.150397 8 C pz
217 6.205689 8 C s 449 6.106572 17 H s
162 6.074043 6 C pz 336 -5.575709 12 C pz
160 5.279145 6 C px 161 -5.217592 6 C py
126 -4.975909 5 C s 102 4.842217 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430563D-01
MO Center= -2.4D-01, 3.6D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.887052 12 C py 306 -8.300725 11 C py
219 7.882249 8 C py 46 -5.726771 2 N pz
72 -4.324423 3 O s 45 4.150819 2 N py
329 4.122317 12 C s 275 4.071946 10 C s
104 3.942481 4 C pz 14 3.703352 1 O s
Vector 122 Occ=0.000000D+00 E= 4.452247D-01
MO Center= -1.0D-01, 1.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.489313 6 C pz 132 10.274897 5 C py
131 8.989315 5 C px 219 -8.658299 8 C py
217 7.635063 8 C s 220 7.415355 8 C pz
130 -6.277550 5 C s 305 -5.939908 11 C px
101 -5.788214 4 C s 104 -5.712338 4 C pz
Vector 123 Occ=0.000000D+00 E= 4.511982D-01
MO Center= -3.4D-02, -3.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.324129 4 C pz 220 -8.825334 8 C pz
133 -7.200154 5 C pz 372 -7.189139 14 N s
219 6.961897 8 C py 374 6.804744 14 N py
336 -6.414460 12 C pz 335 5.501280 12 C py
430 5.442251 16 O s 306 -5.205061 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527141D-01
MO Center= -1.1D+00, -1.3D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.410557 10 C s 218 9.146683 8 C px
220 -7.073539 8 C pz 160 -6.804807 6 C px
375 5.735620 14 N pz 305 -5.470235 11 C px
130 4.909186 5 C s 372 -4.709333 14 N s
307 -4.636060 11 C pz 430 4.424836 16 O s
Vector 125 Occ=0.000000D+00 E= 4.585715D-01
MO Center= -1.6D+00, -7.3D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.792366 8 C pz 307 -9.622081 11 C pz
217 7.402763 8 C s 159 7.026857 6 C s
188 -4.871963 7 O s 131 4.617743 5 C px
213 4.174223 8 C s 248 -4.037596 9 O py
499 -4.015826 22 H s 373 -3.960733 14 N px
Vector 126 Occ=0.000000D+00 E= 4.639815D-01
MO Center= -5.5D-01, 5.2D-02, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.857569 8 C pz 43 8.281701 2 N s
307 -8.180066 11 C pz 14 -6.018324 1 O s
162 -5.601736 6 C pz 372 -5.158451 14 N s
102 5.012940 4 C px 104 -4.789457 4 C pz
375 4.280148 14 N pz 335 4.083373 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672478D-01
MO Center= 2.6D-01, -4.2D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.105931 8 C s 103 14.034096 4 C py
219 -12.858754 8 C py 131 12.159849 5 C px
162 10.532694 6 C pz 220 9.028756 8 C pz
130 -8.970558 5 C s 101 -8.000115 4 C s
159 7.723020 6 C s 45 -7.681269 2 N py
Vector 128 Occ=0.000000D+00 E= 4.743395D-01
MO Center= -6.0D-02, -3.8D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.251578 5 C px 43 10.147736 2 N s
162 8.632372 6 C pz 336 -7.059386 12 C pz
217 7.005071 8 C s 72 -5.840965 3 O s
133 5.324002 5 C pz 449 -5.325050 17 H s
219 -4.993581 8 C py 102 -4.857506 4 C px
Vector 129 Occ=0.000000D+00 E= 4.777605D-01
MO Center= -2.0D-01, -2.8D-02, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.615137 8 C pz 131 8.861994 5 C px
217 7.295593 8 C s 372 -7.135180 14 N s
43 6.972295 2 N s 101 -6.335262 4 C s
130 -5.554589 5 C s 375 -5.365795 14 N pz
103 5.154157 4 C py 132 4.958009 5 C py
Vector 130 Occ=0.000000D+00 E= 4.813888D-01
MO Center= 1.2D-01, 4.2D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.837339 8 C pz 104 -11.600366 4 C pz
131 9.870060 5 C px 372 9.266599 14 N s
307 -9.012188 11 C pz 217 8.192394 8 C s
130 -6.939939 5 C s 132 6.795305 5 C py
162 6.770588 6 C pz 160 6.578541 6 C px
Vector 131 Occ=0.000000D+00 E= 4.865598D-01
MO Center= -8.6D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.295050 14 N s 43 7.930308 2 N s
430 -6.061536 16 O s 161 5.658608 6 C py
220 -5.574746 8 C pz 307 5.340882 11 C pz
459 4.273922 18 H s 219 -4.151794 8 C py
335 4.015189 12 C py 218 -3.929144 8 C px
Vector 132 Occ=0.000000D+00 E= 4.928626D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.890976 6 C px 131 14.772157 5 C px
217 13.674629 8 C s 220 12.244992 8 C pz
132 11.925604 5 C py 101 -10.427826 4 C s
133 9.806747 5 C pz 130 -9.545449 5 C s
162 9.575600 6 C pz 334 -9.495830 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992558D-01
MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.674556 14 N s 162 -7.989435 6 C pz
220 -7.947405 8 C pz 218 7.776089 8 C px
188 7.293860 7 O s 217 -7.153449 8 C s
307 6.595675 11 C pz 401 -6.464325 15 O s
430 -6.225661 16 O s 132 -5.922214 5 C py
Vector 134 Occ=0.000000D+00 E= 5.042721D-01
MO Center= 9.4D-03, 5.3D-03, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.065261 14 N s 43 12.989952 2 N s
217 -8.882098 8 C s 103 -8.730837 4 C py
72 -8.088818 3 O s 131 -8.036606 5 C px
160 -7.919267 6 C px 430 -6.901025 16 O s
130 6.011252 5 C s 162 -5.902782 6 C pz
center of mass
--------------
x = -0.11390469 y = -0.08108106 z = 0.03854499
moments of inertia (a.u.)
------------------
4221.000073884190 -835.060962659649 -1138.856734240870
-835.060962659649 4203.192959042804 -245.826136902403
-1138.856734240870 -245.826136902403 2945.575361865090
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.096230 7.877401 7.877401 -15.658572
1 0 1 0 -0.969253 8.982786 8.982786 -18.934825
1 0 0 1 -0.621219 -1.740426 -1.740426 2.859632
2 2 0 0 -83.658914 -416.800907 -416.800907 749.942901
2 1 1 0 -8.183602 -222.028157 -222.028157 435.872712
2 1 0 1 -9.487583 -290.768898 -290.768898 572.050213
2 0 2 0 -73.985371 -443.162019 -443.162019 812.338666
2 0 1 1 3.318445 -70.758244 -70.758244 144.834933
2 0 0 2 -90.494029 -753.277239 -753.277239 1416.060450
Line search:
step= 1.00 grad=-1.4D-06 hess= 1.0D-06 energy= -831.899557 mode=accept
new step= 1.00 predicted energy= -831.899557
--------
Step 30
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30455600 0.37505002 3.03547810
2 N 7.0000 1.88160171 0.98061086 2.04841009
3 O 8.0000 2.31282128 2.08614739 1.71160265
4 C 6.0000 0.82403595 0.35958052 1.24436949
5 C 6.0000 0.31197684 -0.86044605 1.64826714
6 C 6.0000 -0.90875901 -1.37645474 1.00036527
7 O 8.0000 -2.17224809 -0.96533149 1.71004652
8 C 6.0000 -0.91692750 -0.97911687 -0.42975608
9 O 8.0000 -1.63630882 -1.77976522 -1.29287342
10 C 6.0000 -0.86628402 -2.75514913 -1.99087353
11 C 6.0000 -0.37182859 0.24736099 -0.79251733
12 C 6.0000 0.44027314 1.00466792 0.06737279
13 H 1.0000 0.79690613 1.97937993 -0.20467224
14 N 7.0000 -0.60644117 0.81265877 -2.11980499
15 O 8.0000 -0.73173703 2.03582017 -2.21046229
16 O 8.0000 -0.65889029 0.05898081 -3.09136834
17 H 1.0000 0.74356595 -1.37988347 2.48713474
18 H 1.0000 -0.98629499 -2.46014580 1.08375947
19 H 1.0000 -2.12616666 -0.00683754 1.78924104
20 H 1.0000 -1.56643481 -3.32101219 -2.60467031
21 H 1.0000 -0.37142787 -3.43476551 -1.28999208
22 H 1.0000 -0.12289699 -2.27937073 -2.63053616
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.1249418068
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.6585722699 -18.9348248779 2.8596324757
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.75006E-07
Largest S eigenvalue : 6.11080E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.75D-07 1.54D-06 2.25D-06 5.55D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3863.0
Time prior to 1st pass: 3863.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995575166 -1.86D+03 1.06D-06 6.05D-08 3872.8
d= 0,ls=0.0,diis 2 -831.8995574945 2.21D-08 2.38D-06 2.52D-07 3882.6
Total DFT energy = -831.899557494471
One electron energy = -3196.911862021348
Coulomb energy = 1441.996476430862
Exchange-Corr. energy = -106.109113710774
Nuclear repulsion energy = 1029.124941806788
Numeric. integr. density = 112.000030468127
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004190D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565190 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107855D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389645 14 N s 422 0.269971 16 O s
393 0.265285 15 O s 368 0.164128 14 N s
426 0.158782 16 O s 397 0.152011 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101991D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390566 2 N s 6 0.268360 1 O s
64 0.266739 3 O s 10 0.157671 1 O s
68 0.155808 3 O s 39 0.150552 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397963D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.440990 9 O s 242 0.278211 9 O s
393 -0.179051 15 O s 422 0.155745 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304966D-01
MO Center= -8.2D-01, 3.5D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.323579 16 O s 393 0.312726 15 O s
238 0.236009 9 O s 426 -0.232216 16 O s
397 0.220214 15 O s 366 0.165902 14 N py
242 0.156663 9 O s
Vector 20 Occ=2.000000D+00 E=-9.266072D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356866 1 O s 64 -0.358081 3 O s
10 0.264109 1 O s 68 -0.264947 3 O s
37 -0.164489 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708468D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503086 7 O s 184 0.348027 7 O s
176 -0.170750 7 O s 151 0.168420 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489522D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251252 11 C s 93 0.241345 4 C s
325 0.212235 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938494D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248503 4 C s 296 -0.242517 11 C s
372 0.157765 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439458D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267305 6 C s 209 0.203659 8 C s
122 0.161208 5 C s
Vector 25 Occ=2.000000D+00 E=-6.001044D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351398 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759331D-01
MO Center= 8.6D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286866 12 C s 364 -0.221152 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361881D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211050 5 C s 209 0.207102 8 C s
267 0.199148 10 C s 35 0.194760 2 N s
238 -0.163783 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008060D-01
MO Center= -4.7D-01, -4.2D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249869 6 C s 325 0.171897 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587626D-01
MO Center= 4.5D-02, 4.3D-01, -8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217939 16 O s 422 0.200663 16 O s
364 -0.195490 14 N s 397 0.168483 15 O s
393 0.159032 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449557D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191282 1 O s 68 0.181639 3 O s
6 0.174658 1 O s 64 0.165306 3 O s
35 -0.161839 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170727D-01
MO Center= -5.7D-01, 3.0D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272294 14 N px 361 0.179203 14 N px
220 0.176428 8 C pz 369 0.172244 14 N px
Vector 32 Occ=2.000000D+00 E=-4.088542D-01
MO Center= 1.9D+00, 1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229325 2 N px 38 -0.193682 2 N pz
32 0.150539 2 N px
Vector 33 Occ=2.000000D+00 E=-4.042000D-01
MO Center= -4.3D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143036 9 O pz 240 0.139173 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015704D-01
MO Center= 3.3D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215840 15 O s 366 0.197448 14 N py
395 -0.184793 15 O py 426 0.182490 16 O s
393 -0.179363 15 O s 425 -0.156861 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929816D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224607 1 O s 68 -0.196273 3 O s
6 0.179817 1 O s 9 0.161447 1 O pz
37 0.158084 2 N py 64 -0.156132 3 O s
38 -0.153387 2 N pz 66 -0.153685 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815325D-01
MO Center= 2.9D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188280 4 C s
Vector 37 Occ=2.000000D+00 E=-3.680911D-01
MO Center= -1.1D+00, -7.8D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211780 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552362D-01
MO Center= -5.3D-01, -1.2D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160357 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494367D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192263 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186964D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.149931 10 C py
Vector 41 Occ=2.000000D+00 E=-3.077380D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184453 6 C py 181 0.160467 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016125D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.146757 12 C py 123 0.133738 5 C px
209 0.133627 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629105D-01
MO Center= -8.6D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166551 17 H s 125 0.155194 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441769D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243331 9 O px 243 0.213518 9 O px
235 0.167886 9 O px 268 -0.159573 10 C px
477 0.157574 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354349D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178514 7 O py 184 -0.175309 7 O s
457 0.154270 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171989D-01
MO Center= -3.5D-01, 6.9D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144881 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020810D-01
MO Center= -5.5D-01, 6.4D-01, -2.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224061 15 O px 398 0.202274 15 O px
425 0.178329 16 O pz 423 -0.162365 16 O px
396 0.158580 15 O pz 429 0.157417 16 O pz
390 0.154609 15 O px
Vector 48 Occ=2.000000D+00 E=-1.975082D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245950 16 O px 372 0.237462 14 N s
427 -0.224733 16 O px 394 0.208958 15 O px
398 0.191672 15 O px 307 0.182496 11 C pz
419 -0.169401 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948280D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237262 3 O px 69 0.216925 3 O px
7 -0.201856 1 O px 9 0.183936 1 O pz
11 -0.184398 1 O px 13 0.165887 1 O pz
67 -0.165252 3 O pz 61 0.163239 3 O px
71 -0.150491 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923365D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187918 3 O pz 7 0.182216 1 O px
71 0.180077 3 O pz 11 0.164314 1 O px
43 0.163930 2 N s 65 0.161415 3 O px
396 0.154691 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795082D-01
MO Center= -7.2D-01, 2.4D-01, -1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.236137 16 O py 396 0.227944 15 O pz
400 0.215303 15 O pz 428 0.212567 16 O py
420 0.165448 16 O py 392 0.157554 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.752082D-01
MO Center= -1.1D+00, -5.7D-01, -6.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.176992 8 C py 162 0.172901 6 C pz
183 0.170751 7 O pz 396 0.170085 15 O pz
187 0.160351 7 O pz 400 0.159118 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716391D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261536 1 O py 67 -0.255896 3 O pz
12 0.237287 1 O py 71 -0.234783 3 O pz
4 0.182845 1 O py 131 -0.181725 5 C px
63 -0.178035 3 O pz 7 0.176965 1 O px
11 0.171104 1 O px 65 -0.163056 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441848D-01
MO Center= -1.4D+00, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.254264 7 O pz 187 0.249117 7 O pz
241 -0.198338 9 O pz 245 -0.197554 9 O pz
179 0.177129 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.309318D-01
MO Center= -1.1D-01, -5.2D-02, 9.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180815 11 C px
Vector 56 Occ=2.000000D+00 E=-4.967083D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182539 8 C px 214 0.181646 8 C px
330 -0.182413 12 C px 326 -0.176222 12 C px
219 -0.152042 8 C py
Vector 57 Occ=0.000000D+00 E= 3.324452D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.282381 8 C pz 40 -0.246715 2 N px
161 0.230573 6 C py 36 -0.211973 2 N px
42 0.202885 2 N pz 38 0.173168 2 N pz
69 0.164765 3 O px 162 0.164911 6 C pz
11 0.161067 1 O px 41 0.156402 2 N py
Vector 58 Occ=0.000000D+00 E= 3.637992D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.356447 14 N px 275 0.316208 10 C s
365 0.304649 14 N px 372 -0.257203 14 N s
427 -0.238231 16 O px 398 -0.235534 15 O px
271 0.227422 10 C s 499 -0.214672 22 H s
307 -0.208941 11 C pz 423 -0.209637 16 O px
Vector 59 Occ=0.000000D+00 E= 8.278915D-02
MO Center= -6.6D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312532 10 C s 479 -2.060977 20 H s
220 1.750954 8 C pz 489 -1.675885 21 H s
219 1.305251 8 C py 499 -1.289594 22 H s
161 -1.150493 6 C py 459 -1.131173 18 H s
271 0.909570 10 C s 372 -0.849750 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034628D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.819450 17 H s 133 -2.766417 5 C pz
479 -2.411986 20 H s 459 2.294523 18 H s
131 -2.175089 5 C px 275 2.011693 10 C s
161 1.813983 6 C py 102 1.800453 4 C px
217 -1.510968 8 C s 43 -1.401577 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103788D-01
MO Center= -1.3D+00, -3.0D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.007894 13 H s 161 2.817344 6 C py
459 2.408208 18 H s 335 2.339350 12 C py
479 -2.183230 20 H s 489 2.101439 21 H s
469 -1.825098 19 H s 133 -1.252157 5 C pz
449 1.172445 17 H s 131 -1.066838 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165437D-01
MO Center= -3.8D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.393349 10 C s 459 3.744211 18 H s
479 3.465068 20 H s 499 -3.422013 22 H s
219 2.993033 8 C py 335 2.960882 12 C py
352 -2.971686 13 H s 217 -2.510306 8 C s
489 -2.468859 21 H s 103 -2.001927 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281136D-01
MO Center= -4.5D-01, 1.0D-01, 3.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.233477 13 H s 335 -3.193909 12 C py
275 2.973308 10 C s 220 2.878446 8 C pz
479 2.597453 20 H s 449 2.554358 17 H s
489 -2.336886 21 H s 307 -2.318343 11 C pz
469 -2.006932 19 H s 333 -1.858078 12 C s
Vector 64 Occ=0.000000D+00 E= 1.299933D-01
MO Center= 6.0D-01, -1.4D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.468749 17 H s 133 -5.272868 5 C pz
459 -4.760370 18 H s 352 -4.486301 13 H s
131 -4.393105 5 C px 161 -4.192066 6 C py
335 3.805291 12 C py 219 2.760474 8 C py
132 2.102879 5 C py 104 1.978688 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.376995D-01
MO Center= 2.5D-01, -9.7D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.520828 18 H s 499 3.239973 22 H s
489 -2.685698 21 H s 352 -2.376946 13 H s
161 2.258695 6 C py 335 1.682426 12 C py
278 1.173322 10 C pz 449 -1.077313 17 H s
334 0.891826 12 C px 131 0.871450 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415051D-01
MO Center= -2.6D-01, -8.7D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.904356 18 H s 161 3.060105 6 C py
499 2.414915 22 H s 104 -2.280527 4 C pz
307 -1.800511 11 C pz 489 -1.786233 21 H s
479 -1.564185 20 H s 219 -1.495402 8 C py
305 -1.410697 11 C px 372 -1.342516 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473679D-01
MO Center= -1.0D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.945093 18 H s 219 4.797034 8 C py
43 -3.881375 2 N s 275 3.844470 10 C s
217 -3.135578 8 C s 130 3.037600 5 C s
131 -3.038393 5 C px 104 2.997103 4 C pz
277 2.970017 10 C py 372 -2.911398 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630358D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.707031 2 N s 459 -4.695711 18 H s
102 -4.484353 4 C px 104 -4.245151 4 C pz
161 -3.857113 6 C py 307 -3.531837 11 C pz
449 3.525219 17 H s 489 2.899879 21 H s
372 -2.197203 14 N s 499 -2.192127 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800002D-01
MO Center= -2.4D-01, -1.8D+00, 1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.815330 18 H s 449 -3.453261 17 H s
160 3.374103 6 C px 131 3.142382 5 C px
133 2.294310 5 C pz 372 2.110274 14 N s
307 2.076988 11 C pz 103 1.986089 4 C py
499 -1.985034 22 H s 335 -1.862385 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811489D-01
MO Center= 4.7D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.316303 6 C py 372 -4.012737 14 N s
307 -3.593096 11 C pz 479 3.470760 20 H s
489 -3.064414 21 H s 459 2.722020 18 H s
276 2.610286 10 C px 430 2.090338 16 O s
306 2.072102 11 C py 275 1.947790 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870582D-01
MO Center= -8.8D-02, 8.9D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.092231 11 C pz 372 5.924261 14 N s
217 -4.360942 8 C s 459 -4.229249 18 H s
161 -4.093961 6 C py 103 -3.706677 4 C py
352 3.617732 13 H s 304 -3.273805 11 C s
159 -2.912835 6 C s 277 2.663428 10 C py
Vector 72 Occ=0.000000D+00 E= 1.901978D-01
MO Center= -3.1D-01, -1.2D+00, 5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.651797 10 C s 161 -5.637356 6 C py
220 4.962937 8 C pz 459 -4.985531 18 H s
219 3.864539 8 C py 278 2.682442 10 C pz
132 2.492868 5 C py 130 -2.432261 5 C s
306 -2.337935 11 C py 102 -2.201200 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979832D-01
MO Center= -8.0D-01, 5.2D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.856551 2 N s 220 -5.014859 8 C pz
275 -4.622517 10 C s 307 4.170212 11 C pz
372 3.985616 14 N s 103 -2.887223 4 C py
217 -2.892188 8 C s 102 -2.752209 4 C px
72 -2.596806 3 O s 160 -2.529572 6 C px
Vector 74 Occ=0.000000D+00 E= 2.007033D-01
MO Center= -1.1D+00, -8.8D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.155220 8 C pz 489 4.213272 21 H s
162 3.974957 6 C pz 130 -3.662574 5 C s
131 3.452209 5 C px 101 -3.385595 4 C s
372 3.335490 14 N s 103 2.799445 4 C py
277 2.694386 10 C py 217 2.668084 8 C s
Vector 75 Occ=0.000000D+00 E= 2.009078D-01
MO Center= -4.0D-02, -2.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.246657 10 C s 161 -6.994053 6 C py
459 -6.507006 18 H s 219 6.076593 8 C py
220 5.280793 8 C pz 43 5.057724 2 N s
102 -3.618172 4 C px 499 -3.636258 22 H s
103 -2.797321 4 C py 277 2.397310 10 C py
Vector 76 Occ=0.000000D+00 E= 2.098711D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.890766 6 C pz 217 6.646219 8 C s
459 -4.514850 18 H s 131 4.480849 5 C px
275 -4.033066 10 C s 306 -3.690698 11 C py
159 3.583904 6 C s 336 -2.913501 12 C pz
489 2.795062 21 H s 102 -2.717498 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148209D-01
MO Center= -4.9D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.424593 10 C s 372 -6.809484 14 N s
307 -6.502748 11 C pz 161 4.742542 6 C py
220 4.731198 8 C pz 479 -4.714217 20 H s
132 4.137030 5 C py 401 4.083032 15 O s
104 -3.743416 4 C pz 101 -3.713112 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196585D-01
MO Center= -3.2D-02, 2.4D-02, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.182398 10 C s 401 -4.725940 15 O s
372 3.541909 14 N s 499 -3.368669 22 H s
334 -3.337844 12 C px 132 3.304026 5 C py
102 3.022075 4 C px 305 2.958234 11 C px
374 2.734844 14 N py 489 -2.531933 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211224D-01
MO Center= -5.5D-01, -5.5D-01, 4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.149769 14 N s 43 6.964343 2 N s
307 -6.654178 11 C pz 104 -6.473919 4 C pz
219 5.582108 8 C py 160 5.442952 6 C px
220 4.698823 8 C pz 479 3.488614 20 H s
275 3.416620 10 C s 336 3.345285 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286457D-01
MO Center= 3.2D-01, -7.6D-01, 1.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.864147 8 C py 275 10.542642 10 C s
217 -9.771327 8 C s 131 -7.748500 5 C px
335 7.587312 12 C py 103 -6.639559 4 C py
162 -6.588131 6 C pz 305 6.387263 11 C px
352 -5.445389 13 H s 133 -5.416398 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336511D-01
MO Center= 2.1D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.104751 10 C s 217 8.011986 8 C s
132 7.369308 5 C py 220 6.739067 8 C pz
131 6.140309 5 C px 104 -6.025482 4 C pz
219 -5.773242 8 C py 130 -5.410538 5 C s
159 5.129636 6 C s 305 -5.009818 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395917D-01
MO Center= 2.3D-01, 3.0D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.500763 2 N s 220 6.064050 8 C pz
102 -5.908490 4 C px 131 5.694977 5 C px
161 4.135573 6 C py 101 -3.830928 4 C s
72 -3.802332 3 O s 14 -3.660937 1 O s
104 -3.647289 4 C pz 218 3.406377 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412701D-01
MO Center= 5.6D-02, 5.5D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.378946 12 C py 352 -8.228536 13 H s
43 6.369118 2 N s 218 5.488823 8 C px
275 -3.711120 10 C s 499 3.586747 22 H s
161 3.502484 6 C py 306 -3.330058 11 C py
334 3.265039 12 C px 305 -3.233103 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443098D-01
MO Center= -1.2D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.653519 10 C s 449 6.482944 17 H s
459 -5.784250 18 H s 217 -5.526637 8 C s
161 -4.821507 6 C py 103 -4.404294 4 C py
306 4.142530 11 C py 133 -4.091293 5 C pz
131 -3.820838 5 C px 132 3.834167 5 C py
Vector 85 Occ=0.000000D+00 E= 2.517008D-01
MO Center= -7.6D-01, -7.6D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.014185 6 C pz 160 6.946887 6 C px
130 -6.321020 5 C s 335 -5.525692 12 C py
430 5.121144 16 O s 103 5.083063 4 C py
218 -4.521841 8 C px 219 -4.488965 8 C py
217 4.425079 8 C s 352 4.165724 13 H s
Vector 86 Occ=0.000000D+00 E= 2.525183D-01
MO Center= 1.3D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.882421 5 C pz 449 -10.027265 17 H s
459 8.710759 18 H s 43 6.762586 2 N s
161 6.527266 6 C py 131 6.209775 5 C px
104 -5.992513 4 C pz 275 5.613120 10 C s
220 3.311639 8 C pz 160 2.744963 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587907D-01
MO Center= 7.4D-02, -3.7D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.620896 6 C pz 131 10.467393 5 C px
220 9.543546 8 C pz 217 8.877223 8 C s
159 6.689154 6 C s 130 -6.557703 5 C s
104 -6.092508 4 C pz 459 -6.004692 18 H s
101 -5.962434 4 C s 103 5.904776 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678069D-01
MO Center= -3.4D-01, 6.9D-02, 3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.284704 5 C px 305 -9.418012 11 C px
162 7.557311 6 C pz 102 -7.486447 4 C px
132 6.236063 5 C py 372 -5.384710 14 N s
217 5.281384 8 C s 101 -4.542422 4 C s
219 -4.493670 8 C py 130 -4.400152 5 C s
Vector 89 Occ=0.000000D+00 E= 2.683033D-01
MO Center= -4.1D-01, -8.6D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.770767 14 N s 160 7.971201 6 C px
162 7.103657 6 C pz 218 -6.236977 8 C px
130 -6.010848 5 C s 430 -5.755318 16 O s
489 -5.688146 21 H s 459 5.133294 18 H s
217 4.984118 8 C s 161 4.698235 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774183D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.580535 6 C pz 336 -7.748879 12 C pz
131 7.671366 5 C px 217 5.854027 8 C s
307 4.823895 11 C pz 219 -4.613656 8 C py
132 4.362632 5 C py 102 -4.118375 4 C px
352 -4.023161 13 H s 103 3.908604 4 C py
Vector 91 Occ=0.000000D+00 E= 2.827976D-01
MO Center= 2.5D-01, -1.0D+00, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.585366 5 C py 14 6.754586 1 O s
336 -5.947550 12 C pz 45 5.870322 2 N py
334 -5.722467 12 C px 46 -5.344170 2 N pz
162 5.086664 6 C pz 218 -4.838568 8 C px
72 -4.525173 3 O s 160 4.394126 6 C px
Vector 92 Occ=0.000000D+00 E= 2.855887D-01
MO Center= -2.3D-01, -9.3D-02, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.249857 14 N s 220 -11.858115 8 C pz
307 10.892547 11 C pz 132 -6.677306 5 C py
217 -6.356921 8 C s 131 -6.298355 5 C px
159 -6.011043 6 C s 162 -5.266018 6 C pz
72 5.103905 3 O s 45 -4.815244 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867118D-01
MO Center= 1.4D-01, 3.6D-02, 5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.061014 5 C px 217 21.105456 8 C s
220 19.474262 8 C pz 104 -18.319872 4 C pz
132 18.394457 5 C py 162 17.780467 6 C pz
160 17.382031 6 C px 307 -16.710159 11 C pz
130 -15.759268 5 C s 101 -15.149192 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912559D-01
MO Center= 4.5D-01, 2.0D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.183753 2 N s 102 -8.961629 4 C px
161 -8.150000 6 C py 219 8.133137 8 C py
372 6.680234 14 N s 306 -5.977744 11 C py
103 -5.612591 4 C py 14 -5.486691 1 O s
104 -5.199350 4 C pz 335 5.135061 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957439D-01
MO Center= -2.1D-01, 7.0D-02, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.017729 11 C pz 103 -10.818655 4 C py
161 -8.503665 6 C py 220 -8.260737 8 C pz
372 7.876395 14 N s 217 -7.667478 8 C s
219 7.656952 8 C py 45 6.821299 2 N py
72 -6.743675 3 O s 104 5.999166 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026010D-01
MO Center= 2.1D-02, -6.4D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.872450 2 N s 220 -10.167289 8 C pz
219 -9.093133 8 C py 372 -8.854080 14 N s
102 -8.780570 4 C px 306 7.693690 11 C py
275 -7.489829 10 C s 104 -6.975087 4 C pz
14 -6.767851 1 O s 307 -6.555490 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071206D-01
MO Center= -2.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.736980 5 C px 372 13.349092 14 N s
307 11.772107 11 C pz 162 10.891068 6 C pz
219 -8.396730 8 C py 336 -8.271379 12 C pz
130 -8.147184 5 C s 217 8.002824 8 C s
43 6.829439 2 N s 101 -6.665557 4 C s
Vector 98 Occ=0.000000D+00 E= 3.142346D-01
MO Center= 4.6D-01, -4.6D-01, -9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.448948 8 C py 307 6.955339 11 C pz
372 6.730601 14 N s 161 -5.925955 6 C py
217 -5.600473 8 C s 131 -5.340929 5 C px
306 -5.146613 11 C py 275 4.736592 10 C s
159 -4.593374 6 C s 103 -4.538793 4 C py
Vector 99 Occ=0.000000D+00 E= 3.247712D-01
MO Center= 3.1D-01, 8.6D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.193146 2 N s 104 -6.111726 4 C pz
220 5.782088 8 C pz 372 -5.395404 14 N s
162 4.846031 6 C pz 102 -4.659193 4 C px
307 -4.293262 11 C pz 459 -3.872258 18 H s
97 -3.797592 4 C s 130 -3.617062 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305423D-01
MO Center= -5.1D-01, -5.6D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.707211 10 C s 219 10.726616 8 C py
162 -7.393335 6 C pz 336 7.183518 12 C pz
43 -6.956978 2 N s 307 -6.866747 11 C pz
217 -6.139468 8 C s 160 -5.844229 6 C px
220 5.673954 8 C pz 130 5.563594 5 C s
Vector 101 Occ=0.000000D+00 E= 3.350851D-01
MO Center= 1.7D-01, -5.6D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.930281 8 C s 219 -18.126973 8 C py
103 15.039907 4 C py 43 -13.598346 2 N s
162 13.588227 6 C pz 131 12.332137 5 C px
160 12.087018 6 C px 130 -11.160248 5 C s
372 10.662065 14 N s 161 10.258357 6 C py
Vector 102 Occ=0.000000D+00 E= 3.404974D-01
MO Center= 3.9D-01, 3.4D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.359650 8 C s 104 10.171807 4 C pz
131 -9.992388 5 C px 162 -9.023793 6 C pz
372 8.955558 14 N s 219 8.708210 8 C py
220 -7.943370 8 C pz 307 7.629949 11 C pz
132 -7.213070 5 C py 130 6.942798 5 C s
Vector 103 Occ=0.000000D+00 E= 3.455468D-01
MO Center= -5.4D-01, -6.2D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.764456 14 N s 43 7.086594 2 N s
401 -5.661964 15 O s 307 5.350803 11 C pz
304 -3.792495 11 C s 306 -3.646064 11 C py
159 -3.491911 6 C s 213 -3.502829 8 C s
374 3.448189 14 N py 102 -3.016775 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533574D-01
MO Center= -4.1D-01, -3.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.370542 10 C s 220 8.715451 8 C pz
307 -8.217100 11 C pz 104 -7.530557 4 C pz
43 6.328239 2 N s 336 5.660502 12 C pz
133 4.315672 5 C pz 306 3.802221 11 C py
271 3.674650 10 C s 305 -3.474583 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621223D-01
MO Center= -1.3D-01, -3.9D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.659238 8 C pz 275 12.951045 10 C s
131 11.051614 5 C px 307 -10.962533 11 C pz
132 10.066275 5 C py 101 -9.505351 4 C s
130 -8.914797 5 C s 162 8.912109 6 C pz
160 8.860073 6 C px 217 7.902853 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687575D-01
MO Center= -1.4D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.166817 5 C px 217 9.523722 8 C s
372 -7.120008 14 N s 132 6.678614 5 C py
220 6.629003 8 C pz 162 6.467902 6 C pz
101 -6.212504 4 C s 307 -5.988270 11 C pz
103 5.930497 4 C py 305 -5.913794 11 C px
Vector 107 Occ=0.000000D+00 E= 3.723457D-01
MO Center= -2.2D-01, 1.1D-01, -1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.690118 14 N s 14 -4.093467 1 O s
46 4.057211 2 N pz 336 3.962302 12 C pz
133 3.775484 5 C pz 45 -3.646770 2 N py
104 -3.538040 4 C pz 307 3.527811 11 C pz
132 -3.218800 5 C py 72 3.196784 3 O s
Vector 108 Occ=0.000000D+00 E= 3.791762D-01
MO Center= 1.9D-01, 5.5D-02, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.091867 12 C pz 131 -7.317683 5 C px
217 -6.930081 8 C s 103 -6.109277 4 C py
334 5.875545 12 C px 101 5.102032 4 C s
374 4.967502 14 N py 219 4.919422 8 C py
220 -4.906544 8 C pz 130 4.572171 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812514D-01
MO Center= 5.8D-01, -1.9D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.829095 5 C px 220 13.755689 8 C pz
217 11.722037 8 C s 162 9.965176 6 C pz
132 9.838568 5 C py 306 -8.702557 11 C py
104 -8.587446 4 C pz 160 8.021797 6 C px
161 -8.033080 6 C py 101 -7.751264 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851664D-01
MO Center= -4.9D-01, -2.7D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.977839 5 C px 220 9.433139 8 C pz
130 -9.106327 5 C s 162 8.788056 6 C pz
217 8.699830 8 C s 336 -8.577833 12 C pz
275 -8.283508 10 C s 160 8.178357 6 C px
218 -7.980736 8 C px 132 7.432696 5 C py
Vector 111 Occ=0.000000D+00 E= 3.922834D-01
MO Center= 1.2D-02, -3.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.147505 10 C s 217 -7.662213 8 C s
219 7.576440 8 C py 132 -6.896380 5 C py
305 5.569490 11 C px 159 -4.396391 6 C s
162 -4.332360 6 C pz 307 4.293190 11 C pz
131 -3.938071 5 C px 459 3.932989 18 H s
Vector 112 Occ=0.000000D+00 E= 3.940288D-01
MO Center= 2.0D-01, 6.3D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.973490 6 C py 219 8.492211 8 C py
130 8.368284 5 C s 220 -8.069966 8 C pz
104 7.294308 4 C pz 101 6.759028 4 C s
307 5.531284 11 C pz 43 -5.486885 2 N s
162 -5.481679 6 C pz 372 -5.058309 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968298D-01
MO Center= 2.3D-01, 3.8D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.985794 10 C s 220 9.644152 8 C pz
219 8.643476 8 C py 132 5.235266 5 C py
335 4.853507 12 C py 307 -4.816637 11 C pz
306 -4.223842 11 C py 130 -4.070267 5 C s
162 3.742283 6 C pz 305 3.620907 11 C px
Vector 114 Occ=0.000000D+00 E= 4.016426D-01
MO Center= -2.1D-01, -1.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.043377 10 C s 220 10.322528 8 C pz
218 -9.102124 8 C px 335 -8.975091 12 C py
161 -8.161415 6 C py 162 7.875373 6 C pz
130 -7.810771 5 C s 334 -7.748410 12 C px
305 7.158997 11 C px 352 7.155984 13 H s
Vector 115 Occ=0.000000D+00 E= 4.161131D-01
MO Center= -6.6D-01, -2.8D-01, 7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.806880 11 C pz 220 15.724857 8 C pz
103 12.481770 4 C py 217 11.742258 8 C s
372 -10.064578 14 N s 130 -9.961605 5 C s
104 -9.446548 4 C pz 162 9.448035 6 C pz
101 -8.976995 4 C s 160 8.669651 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180182D-01
MO Center= 2.4D-01, 1.1D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.054259 10 C s 335 5.461402 12 C py
336 -5.213451 12 C pz 104 4.971538 4 C pz
133 -4.928798 5 C pz 305 4.441018 11 C px
352 -4.175641 13 H s 271 3.541921 10 C s
155 3.290446 6 C s 449 3.275835 17 H s
Vector 117 Occ=0.000000D+00 E= 4.225983D-01
MO Center= -2.8D-01, -4.8D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.587902 6 C py 459 7.671662 18 H s
307 -7.531344 11 C pz 217 -6.525356 8 C s
305 5.803436 11 C px 14 5.582480 1 O s
45 5.474987 2 N py 306 5.225767 11 C py
46 -4.826309 2 N pz 162 -4.719476 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.239888D-01
MO Center= -8.1D-01, -7.3D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.246985 6 C py 220 7.435011 8 C pz
103 7.384176 4 C py 307 -6.407672 11 C pz
217 5.707267 8 C s 459 5.691968 18 H s
372 -5.220274 14 N s 131 5.169404 5 C px
335 -4.716685 12 C py 133 4.691341 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336654D-01
MO Center= -2.6D-01, -1.9D-01, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.624049 14 N py 217 7.580331 8 C s
104 -6.903739 4 C pz 131 6.340687 5 C px
219 -6.306920 8 C py 133 6.237779 5 C pz
306 -6.232683 11 C py 430 6.208651 16 O s
401 -6.129385 15 O s 449 -4.587934 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386454D-01
MO Center= 2.5D-01, -3.3D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.088151 5 C py 220 8.149426 8 C pz
217 6.197556 8 C s 449 6.111525 17 H s
162 6.070518 6 C pz 336 -5.578441 12 C pz
160 5.277553 6 C px 161 -5.223464 6 C py
126 -4.979020 5 C s 102 4.843533 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430551D-01
MO Center= -2.4D-01, 3.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.887646 12 C py 306 -8.303478 11 C py
219 7.876342 8 C py 46 -5.728846 2 N pz
72 -4.326500 3 O s 45 4.152397 2 N py
329 4.123909 12 C s 275 4.067906 10 C s
104 3.937661 4 C pz 14 3.703896 1 O s
Vector 122 Occ=0.000000D+00 E= 4.452226D-01
MO Center= -1.0D-01, 1.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.490142 6 C pz 132 10.276598 5 C py
131 8.992223 5 C px 219 -8.667735 8 C py
217 7.635018 8 C s 220 7.419754 8 C pz
130 -6.280433 5 C s 305 -5.942289 11 C px
101 -5.789322 4 C s 104 -5.718945 4 C pz
Vector 123 Occ=0.000000D+00 E= 4.511964D-01
MO Center= -3.4D-02, -3.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.325476 4 C pz 220 -8.827149 8 C pz
133 -7.204628 5 C pz 372 -7.188554 14 N s
219 6.959548 8 C py 374 6.799644 14 N py
336 -6.410932 12 C pz 335 5.501265 12 C py
430 5.441262 16 O s 306 -5.198234 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527057D-01
MO Center= -1.1D+00, -1.3D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.408583 10 C s 218 9.147624 8 C px
220 -7.073895 8 C pz 160 -6.803700 6 C px
375 5.734183 14 N pz 305 -5.472523 11 C px
130 4.909550 5 C s 372 -4.706838 14 N s
307 -4.633739 11 C pz 430 4.424415 16 O s
Vector 125 Occ=0.000000D+00 E= 4.585618D-01
MO Center= -1.6D+00, -7.3D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.792615 8 C pz 307 -9.624219 11 C pz
217 7.400597 8 C s 159 7.026728 6 C s
188 -4.872177 7 O s 131 4.615361 5 C px
213 4.176236 8 C s 248 -4.036811 9 O py
499 -4.015729 22 H s 373 -3.961381 14 N px
Vector 126 Occ=0.000000D+00 E= 4.639772D-01
MO Center= -5.5D-01, 5.2D-02, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.864618 8 C pz 43 8.283860 2 N s
307 -8.182566 11 C pz 14 -6.020014 1 O s
162 -5.593525 6 C pz 372 -5.157880 14 N s
102 5.012610 4 C px 104 -4.792591 4 C pz
375 4.279183 14 N pz 335 4.081028 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672473D-01
MO Center= 2.6D-01, -4.2D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.105091 8 C s 103 14.034089 4 C py
219 -12.859186 8 C py 131 12.161151 5 C px
162 10.535280 6 C pz 220 9.025788 8 C pz
130 -8.968206 5 C s 101 -7.998426 4 C s
159 7.723504 6 C s 45 -7.681212 2 N py
Vector 128 Occ=0.000000D+00 E= 4.743413D-01
MO Center= -6.0D-02, -3.8D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.241596 5 C px 43 10.140315 2 N s
162 8.628508 6 C pz 336 -7.058523 12 C pz
217 6.995343 8 C s 72 -5.837488 3 O s
133 5.317150 5 C pz 449 -5.323598 17 H s
219 -4.992739 8 C py 102 -4.855946 4 C px
Vector 129 Occ=0.000000D+00 E= 4.777541D-01
MO Center= -2.0D-01, -2.9D-02, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.625054 8 C pz 131 8.873195 5 C px
217 7.301887 8 C s 372 -7.141184 14 N s
43 6.980218 2 N s 101 -6.339524 4 C s
130 -5.557199 5 C s 375 -5.365607 14 N pz
103 5.157200 4 C py 132 4.960272 5 C py
Vector 130 Occ=0.000000D+00 E= 4.813846D-01
MO Center= 1.2D-01, 4.2D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.829956 8 C pz 104 -11.597817 4 C pz
131 9.867919 5 C px 372 9.270348 14 N s
307 -9.007841 11 C pz 217 8.188579 8 C s
130 -6.936622 5 C s 132 6.794038 5 C py
162 6.773004 6 C pz 160 6.579025 6 C px
Vector 131 Occ=0.000000D+00 E= 4.865596D-01
MO Center= -8.5D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.291169 14 N s 43 7.940080 2 N s
430 -6.063704 16 O s 161 5.656921 6 C py
220 -5.572522 8 C pz 307 5.345536 11 C pz
459 4.275392 18 H s 219 -4.148414 8 C py
335 4.017562 12 C py 218 -3.923338 8 C px
Vector 132 Occ=0.000000D+00 E= 4.928651D-01
MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.889137 6 C px 131 14.776446 5 C px
217 13.676882 8 C s 220 12.244746 8 C pz
132 11.925557 5 C py 101 -10.429272 4 C s
133 9.810051 5 C pz 130 -9.546291 5 C s
162 9.577322 6 C pz 334 -9.496040 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992476D-01
MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.658116 14 N s 162 -7.991530 6 C pz
220 -7.946410 8 C pz 218 7.782386 8 C px
188 7.294010 7 O s 217 -7.154284 8 C s
307 6.588549 11 C pz 401 -6.456373 15 O s
430 -6.220864 16 O s 132 -5.924624 5 C py
Vector 134 Occ=0.000000D+00 E= 5.042679D-01
MO Center= 9.4D-03, 5.3D-03, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.077415 14 N s 43 12.989133 2 N s
217 -8.888950 8 C s 103 -8.734235 4 C py
72 -8.086587 3 O s 131 -8.043157 5 C px
160 -7.924985 6 C px 430 -6.906356 16 O s
130 6.015761 5 C s 162 -5.909692 6 C pz
center of mass
--------------
x = -0.11390469 y = -0.08108106 z = 0.03854499
moments of inertia (a.u.)
------------------
4221.000073884190 -835.060962659649 -1138.856734240870
-835.060962659649 4203.192959042804 -245.826136902403
-1138.856734240870 -245.826136902403 2945.575361865090
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.097447 7.878010 7.878010 -15.658572
1 0 1 0 -0.968521 8.983152 8.983152 -18.934825
1 0 0 1 -0.619831 -1.739732 -1.739732 2.859632
2 2 0 0 -83.661513 -416.802207 -416.802207 749.942901
2 1 1 0 -8.185216 -222.028964 -222.028964 435.872712
2 1 0 1 -9.488939 -290.769576 -290.769576 572.050213
2 0 2 0 -73.981622 -443.160144 -443.160144 812.338666
2 0 1 1 3.316451 -70.759241 -70.759241 144.834933
2 0 0 2 -90.493608 -753.277029 -753.277029 1416.060450
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.354979 0.708742 5.736222 -0.000130 0.000149 -0.000277
2 N 3.555712 1.853086 3.870934 0.000082 -0.000207 0.000281
3 O 4.370598 3.942247 3.234460 0.000001 0.000037 -0.000018
4 C 1.557202 0.679509 2.351517 -0.000050 -0.000001 0.000182
5 C 0.589551 -1.626007 3.114773 0.000119 -0.000091 -0.000072
6 C -1.717306 -2.601122 1.890416 0.000114 -0.000025 0.000024
7 O -4.104954 -1.824212 3.231519 -0.000044 -0.000060 -0.000059
8 C -1.732742 -1.850263 -0.812121 -0.000190 -0.000046 0.000009
9 O -3.092175 -3.363269 -2.443177 0.000092 -0.000017 -0.000018
10 C -1.637039 -5.206477 -3.762205 -0.000028 0.000081 0.000049
11 C -0.702654 0.467444 -1.497641 0.000143 -0.000068 -0.000103
12 C 0.831996 1.898547 0.127316 -0.000023 -0.000010 0.000007
13 H 1.505934 3.740486 -0.386774 0.000101 0.000101 -0.000016
14 N -1.146008 1.535702 -4.005851 -0.000090 -0.000420 -0.000081
15 O -1.382782 3.847142 -4.177168 -0.000036 0.000353 -0.000055
16 O -1.245122 0.111458 -5.841839 0.000016 0.000112 0.000099
17 H 1.405136 -2.607602 4.700003 -0.000083 0.000060 -0.000025
18 H -1.863827 -4.649001 2.048008 0.000006 0.000024 0.000044
19 H -4.017872 -0.012921 3.381175 0.000020 0.000065 0.000041
20 H -2.960133 -6.275803 -4.922113 0.000015 -0.000011 0.000002
21 H -0.701897 -6.490766 -2.437732 -0.000017 -0.000005 -0.000018
22 H -0.232242 -4.307386 -4.970993 -0.000017 -0.000020 0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 17.36 |
----------------------------------------
| WALL | 0.01 | 19.92 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -831.89955749 -3.8D-07 0.00036 0.00006 0.00254 0.00847 4084.1
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 1.23284 -0.00034
2 Stretch 2 3 1.23353 0.00004
3 Stretch 2 4 1.46649 -0.00005
4 Stretch 4 5 1.38340 -0.00002
5 Stretch 4 12 1.39597 0.00008
6 Stretch 5 6 1.47521 -0.00003
7 Stretch 5 17 1.07693 -0.00008
8 Stretch 6 7 1.50634 0.00001
9 Stretch 6 8 1.48432 0.00003
10 Stretch 6 18 1.08966 -0.00002
11 Stretch 7 19 0.96286 0.00007
12 Stretch 8 9 1.37968 -0.00005
13 Stretch 8 11 1.39032 0.00006
14 Stretch 9 10 1.42531 -0.00008
15 Stretch 10 20 1.08957 -0.00000
16 Stretch 10 21 1.09453 -0.00002
17 Stretch 10 22 1.09003 -0.00003
18 Stretch 11 12 1.40443 0.00010
19 Stretch 11 14 1.46161 0.00007
20 Stretch 12 13 1.07297 0.00013
21 Stretch 14 15 1.23290 0.00036
22 Stretch 14 16 1.23074 -0.00015
23 Bend 1 2 3 122.60896 0.00002
24 Bend 1 2 4 118.57906 -0.00001
25 Bend 2 4 5 118.70661 -0.00001
26 Bend 2 4 12 117.69912 -0.00000
27 Bend 3 2 4 118.81198 -0.00000
28 Bend 4 5 6 119.11385 0.00003
29 Bend 4 5 17 120.29484 -0.00001
30 Bend 4 12 11 115.21462 -0.00003
31 Bend 4 12 13 122.83281 -0.00001
32 Bend 5 4 12 123.50022 0.00001
33 Bend 5 6 7 113.06074 -0.00001
34 Bend 5 6 8 109.51644 0.00004
35 Bend 5 6 18 111.90948 -0.00002
36 Bend 6 5 17 120.33273 -0.00003
37 Bend 6 7 19 105.68189 0.00000
38 Bend 6 8 9 116.76137 0.00000
39 Bend 6 8 11 119.03750 0.00000
40 Bend 7 6 8 112.10162 -0.00003
41 Bend 7 6 18 100.11896 0.00000
42 Bend 8 6 18 109.85080 0.00000
43 Bend 8 9 10 114.94810 0.00001
44 Bend 8 11 12 122.86351 -0.00005
45 Bend 8 11 14 121.01053 -0.00000
46 Bend 9 8 11 123.58190 0.00000
47 Bend 9 10 20 106.50622 0.00001
48 Bend 9 10 21 110.82905 0.00000
49 Bend 9 10 22 110.92393 0.00001
50 Bend 11 12 13 121.78988 0.00004
51 Bend 11 14 15 117.82655 0.00001
52 Bend 11 14 16 119.13461 0.00001
53 Bend 12 11 14 116.12083 0.00005
54 Bend 15 14 16 123.03585 -0.00002
55 Bend 20 10 21 109.19532 -0.00001
56 Bend 20 10 22 109.53261 -0.00001
57 Bend 21 10 22 109.78305 -0.00000
58 Torsion 1 2 4 5 2.06129 0.00000
59 Torsion 1 2 4 12 -174.53735 0.00000
60 Torsion 2 4 5 6 168.91580 -0.00001
61 Torsion 2 4 5 17 -5.26288 0.00002
62 Torsion 2 4 12 11 167.82465 0.00002
63 Torsion 2 4 12 13 -7.61056 0.00000
64 Torsion 3 2 4 5 -177.95098 0.00000
65 Torsion 3 2 4 12 5.45038 0.00000
66 Torsion 4 5 6 7 -91.19330 0.00002
67 Torsion 4 5 6 8 34.59202 0.00001
68 Torsion 4 5 6 18 156.65629 0.00003
69 Torsion 4 12 11 8 8.77838 -0.00002
70 Torsion 4 12 11 14 -170.40415 -0.00004
71 Torsion 5 4 12 11 -8.59753 0.00002
72 Torsion 5 4 12 13 175.96726 0.00001
73 Torsion 5 6 7 19 53.26759 0.00000
74 Torsion 5 6 8 9 154.37033 0.00000
75 Torsion 5 6 8 11 -34.32434 0.00001
76 Torsion 6 5 4 12 -14.69597 -0.00001
77 Torsion 6 8 9 10 -96.79240 0.00002
78 Torsion 6 8 11 12 14.13866 -0.00002
79 Torsion 6 8 11 14 -166.71772 0.00001
80 Torsion 7 6 5 17 82.98313 -0.00001
81 Torsion 7 6 8 9 -79.29653 0.00000
82 Torsion 7 6 8 11 92.00879 0.00001
83 Torsion 8 6 5 17 -151.23156 -0.00002
84 Torsion 8 6 7 19 -71.11889 -0.00002
85 Torsion 8 9 10 20 178.48411 -0.00000
86 Torsion 8 9 10 21 59.82234 0.00001
87 Torsion 8 9 10 22 -62.39634 -0.00000
88 Torsion 8 11 12 13 -175.73405 -0.00000
89 Torsion 8 11 14 15 144.10732 -0.00001
90 Torsion 8 11 14 16 -36.50208 -0.00002
91 Torsion 9 8 6 18 31.08161 -0.00001
92 Torsion 9 8 11 12 -175.18543 -0.00001
93 Torsion 9 8 11 14 3.95819 0.00002
94 Torsion 10 9 8 11 92.33592 0.00001
95 Torsion 11 8 6 18 -157.61306 0.00000
96 Torsion 12 4 5 17 171.12535 0.00002
97 Torsion 12 11 14 15 -36.69382 0.00001
98 Torsion 12 11 14 16 142.69677 0.00001
99 Torsion 13 12 11 14 5.08342 -0.00003
100 Torsion 17 5 6 18 -29.16728 0.00000
101 Torsion 18 6 7 19 172.47256 -0.00002
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.75530E-07
Largest S eigenvalue : 6.11084E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.76D-07 1.54D-06 2.24D-06 5.55D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3905.1
Time prior to 1st pass: 3905.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995570364 -1.86D+03 1.11D-05 6.53D-06 3914.9
d= 0,ls=0.0,diis 2 -831.8995570131 2.33D-08 1.51D-05 8.84D-06 3924.6
d= 0,ls=0.0,diis 3 -831.8995505460 6.47D-06 1.10D-05 6.40D-05 3934.4
d= 0,ls=0.0,diis 4 -831.8995579937 -7.45D-06 9.67D-07 6.41D-07 3944.2
d= 0,ls=0.0,diis 5 -831.8995580529 -5.91D-08 3.55D-07 3.04D-08 3954.0
Total DFT energy = -831.899558052874
One electron energy = -3196.928526074320
Coulomb energy = 1442.005228037853
Exchange-Corr. energy = -106.109222707822
Nuclear repulsion energy = 1029.132962691414
Numeric. integr. density = 112.000030043311
Total iterative time = 48.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004206D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107886D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389623 14 N s 422 0.269780 16 O s
393 0.265483 15 O s 368 0.164133 14 N s
426 0.158673 16 O s 397 0.152143 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101893D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390571 2 N s 6 0.268110 1 O s
64 0.267006 3 O s 10 0.157493 1 O s
68 0.155996 3 O s 39 0.150537 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397028D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.439041 9 O s 242 0.276927 9 O s
393 -0.181489 15 O s 422 0.158417 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304913D-01
MO Center= -8.3D-01, 3.3D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.322429 16 O s 393 0.311145 15 O s
238 0.239533 9 O s 426 -0.231492 16 O s
397 0.219155 15 O s 366 0.165167 14 N py
242 0.158925 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265230D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357083 1 O s 64 -0.357918 3 O s
10 0.264233 1 O s 68 -0.264855 3 O s
37 -0.164449 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708817D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503065 7 O s 184 0.347993 7 O s
176 -0.170744 7 O s 151 0.168402 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489927D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251131 11 C s 93 0.241462 4 C s
325 0.212312 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938563D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248423 4 C s 296 -0.242642 11 C s
372 0.157869 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439579D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267380 6 C s 209 0.203569 8 C s
122 0.161359 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000688D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351415 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759504D-01
MO Center= 8.5D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286785 12 C s 364 -0.221170 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361961D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211065 5 C s 209 0.207009 8 C s
267 0.199216 10 C s 35 0.194766 2 N s
238 -0.163781 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008268D-01
MO Center= -4.7D-01, -4.2D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249872 6 C s 325 0.171889 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587649D-01
MO Center= 4.3D-02, 4.3D-01, -8.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218008 16 O s 422 0.200744 16 O s
364 -0.195613 14 N s 397 0.168693 15 O s
393 0.159207 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449490D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191319 1 O s 68 0.181881 3 O s
6 0.174704 1 O s 64 0.165512 3 O s
35 -0.162017 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170719D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272513 14 N px 361 0.179347 14 N px
220 0.176462 8 C pz 369 0.172372 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087978D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229219 2 N px 38 -0.193752 2 N pz
32 0.150468 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041549D-01
MO Center= -4.4D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143018 9 O pz 240 0.138881 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015725D-01
MO Center= 6.2D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215261 15 O s 366 0.197139 14 N py
395 -0.184407 15 O py 426 0.181949 16 O s
393 -0.178908 15 O s 425 -0.156481 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929661D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224784 1 O s 68 -0.196091 3 O s
6 0.179978 1 O s 9 0.161479 1 O pz
37 0.158019 2 N py 64 -0.155968 3 O s
38 -0.153505 2 N pz 66 -0.153561 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815464D-01
MO Center= 3.0D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188335 4 C s
Vector 37 Occ=2.000000D+00 E=-3.681144D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211950 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552152D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160066 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493947D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192345 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186842D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150134 10 C py
Vector 41 Occ=2.000000D+00 E=-3.077637D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184369 6 C py 181 0.160432 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016180D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.146851 12 C py 123 0.133670 5 C px
209 0.133582 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629372D-01
MO Center= -8.7D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166556 17 H s 125 0.155215 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441392D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243334 9 O px 243 0.213525 9 O px
235 0.167887 9 O px 268 -0.159539 10 C px
477 0.157539 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354400D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178510 7 O py 184 -0.175346 7 O s
457 0.154256 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172172D-01
MO Center= -3.5D-01, 6.9D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144901 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020739D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224707 15 O px 398 0.202874 15 O px
425 0.177917 16 O pz 423 -0.163367 16 O px
396 0.158412 15 O pz 429 0.157017 16 O pz
390 0.155050 15 O px
Vector 48 Occ=2.000000D+00 E=-1.975089D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245363 16 O px 372 0.237408 14 N s
427 -0.224191 16 O px 394 0.208268 15 O px
398 0.191042 15 O px 307 0.182296 11 C pz
419 -0.168998 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948113D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237167 3 O px 69 0.216842 3 O px
7 -0.201801 1 O px 9 0.184085 1 O pz
11 -0.184347 1 O px 13 0.166026 1 O pz
67 -0.165235 3 O pz 61 0.163175 3 O px
71 -0.150479 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923507D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188315 3 O pz 7 0.182070 1 O px
71 0.180428 3 O pz 11 0.164164 1 O px
43 0.164012 2 N s 65 0.161586 3 O px
396 0.154915 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795118D-01
MO Center= -7.1D-01, 2.4D-01, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.236704 16 O py 396 0.228291 15 O pz
400 0.215628 15 O pz 428 0.213090 16 O py
420 0.165847 16 O py 392 0.157790 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751952D-01
MO Center= -1.1D+00, -5.8D-01, -6.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.177588 8 C py 162 0.173428 6 C pz
183 0.171371 7 O pz 396 0.168952 15 O pz
187 0.160947 7 O pz 400 0.158052 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716237D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261772 1 O py 67 -0.255499 3 O pz
12 0.237525 1 O py 71 -0.234404 3 O pz
4 0.183011 1 O py 131 -0.181846 5 C px
7 0.177386 1 O px 63 -0.177758 3 O pz
11 0.171495 1 O px 65 -0.162788 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441572D-01
MO Center= -1.4D+00, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.254232 7 O pz 187 0.249096 7 O pz
241 -0.198451 9 O pz 245 -0.197668 9 O pz
179 0.177105 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.309374D-01
MO Center= -1.1D-01, -5.2D-02, 9.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180876 11 C px
Vector 56 Occ=2.000000D+00 E=-4.970079D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182565 8 C px 214 0.181669 8 C px
330 -0.182408 12 C px 326 -0.176180 12 C px
219 -0.152022 8 C py
Vector 57 Occ=0.000000D+00 E= 3.322293D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.281403 8 C pz 40 -0.247018 2 N px
161 0.230505 6 C py 36 -0.212261 2 N px
42 0.203376 2 N pz 38 0.173577 2 N pz
69 0.165007 3 O px 162 0.164601 6 C pz
11 0.161211 1 O px 41 0.156690 2 N py
Vector 58 Occ=0.000000D+00 E= 3.640315D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.357399 14 N px 275 0.316564 10 C s
365 0.305433 14 N px 372 -0.257415 14 N s
427 -0.238845 16 O px 398 -0.236121 15 O px
271 0.227704 10 C s 499 -0.215513 22 H s
423 -0.210164 16 O px 307 -0.208832 11 C pz
Vector 59 Occ=0.000000D+00 E= 8.280040D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312052 10 C s 479 -2.061277 20 H s
220 1.752545 8 C pz 489 -1.675513 21 H s
219 1.303816 8 C py 499 -1.289353 22 H s
161 -1.149962 6 C py 459 -1.131841 18 H s
271 0.909003 10 C s 372 -0.849869 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034643D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.818268 17 H s 133 -2.764238 5 C pz
479 -2.410511 20 H s 459 2.290594 18 H s
131 -2.175602 5 C px 275 2.013497 10 C s
102 1.801000 4 C px 161 1.808765 6 C py
217 -1.510865 8 C s 43 -1.401277 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103730D-01
MO Center= -1.3D+00, -3.0D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.009030 13 H s 161 2.819170 6 C py
459 2.411670 18 H s 335 2.341046 12 C py
479 -2.182903 20 H s 489 2.099324 21 H s
469 -1.825357 19 H s 133 -1.256559 5 C pz
449 1.178639 17 H s 131 -1.071801 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165486D-01
MO Center= -3.8D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.391740 10 C s 459 3.744525 18 H s
479 3.464961 20 H s 499 -3.420786 22 H s
219 2.988870 8 C py 335 2.960050 12 C py
352 -2.972453 13 H s 217 -2.504845 8 C s
489 -2.470235 21 H s 103 -1.998345 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281115D-01
MO Center= -4.5D-01, 1.1D-01, 3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.243392 13 H s 335 -3.201131 12 C py
275 2.974896 10 C s 220 2.884493 8 C pz
479 2.597083 20 H s 449 2.539041 17 H s
489 -2.335987 21 H s 307 -2.322516 11 C pz
469 -2.006580 19 H s 333 -1.860238 12 C s
Vector 64 Occ=0.000000D+00 E= 1.299964D-01
MO Center= 6.0D-01, -1.5D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.473286 17 H s 133 -5.272924 5 C pz
459 -4.761247 18 H s 352 -4.477798 13 H s
131 -4.394712 5 C px 161 -4.191888 6 C py
335 3.798729 12 C py 219 2.758186 8 C py
132 2.107548 5 C py 104 1.977266 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377121D-01
MO Center= 2.5D-01, -9.7D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.522511 18 H s 499 3.246897 22 H s
489 -2.686458 21 H s 352 -2.377097 13 H s
161 2.260535 6 C py 335 1.681976 12 C py
278 1.171552 10 C pz 449 -1.078363 17 H s
334 0.893428 12 C px 131 0.871117 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415157D-01
MO Center= -2.6D-01, -8.7D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.899719 18 H s 161 3.057537 6 C py
499 2.414067 22 H s 104 -2.277815 4 C pz
307 -1.797456 11 C pz 489 -1.784149 21 H s
479 -1.563728 20 H s 219 -1.494926 8 C py
305 -1.411961 11 C px 372 -1.341958 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473603D-01
MO Center= -1.0D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.940679 18 H s 219 4.796039 8 C py
43 -3.878244 2 N s 275 3.847269 10 C s
217 -3.134235 8 C s 130 3.035636 5 C s
131 -3.037307 5 C px 104 2.992057 4 C pz
277 2.969780 10 C py 372 -2.912446 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630336D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.707509 2 N s 459 -4.694491 18 H s
102 -4.485310 4 C px 104 -4.245011 4 C pz
161 -3.857019 6 C py 307 -3.533790 11 C pz
449 3.525093 17 H s 489 2.897696 21 H s
372 -2.199048 14 N s 499 -2.191576 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800115D-01
MO Center= -2.4D-01, -1.8D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.813127 18 H s 449 -3.451217 17 H s
160 3.377726 6 C px 131 3.147234 5 C px
133 2.293405 5 C pz 372 2.107271 14 N s
307 2.074442 11 C pz 103 1.991804 4 C py
499 -1.983313 22 H s 335 -1.863613 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811587D-01
MO Center= 4.8D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.311227 6 C py 372 -4.005424 14 N s
307 -3.588032 11 C pz 479 3.474696 20 H s
489 -3.063974 21 H s 459 2.720516 18 H s
276 2.614018 10 C px 430 2.086568 16 O s
306 2.071757 11 C py 275 1.956512 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870585D-01
MO Center= -8.9D-02, 8.6D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.091605 11 C pz 372 5.927858 14 N s
217 -4.352626 8 C s 459 -4.222385 18 H s
161 -4.087637 6 C py 103 -3.700506 4 C py
352 3.613902 13 H s 304 -3.272759 11 C s
159 -2.906577 6 C s 277 2.665267 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902010D-01
MO Center= -3.1D-01, -1.2D+00, 5.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.641709 10 C s 161 -5.634683 6 C py
220 4.962663 8 C pz 459 -4.986618 18 H s
219 3.861072 8 C py 278 2.684065 10 C pz
132 2.492419 5 C py 130 -2.437284 5 C s
306 -2.340488 11 C py 102 -2.197729 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979620D-01
MO Center= -8.0D-01, 5.3D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.863279 2 N s 220 -5.005130 8 C pz
275 -4.592113 10 C s 307 4.172631 11 C pz
372 3.992634 14 N s 103 -2.894625 4 C py
217 -2.901512 8 C s 102 -2.758198 4 C px
72 -2.601472 3 O s 160 -2.535433 6 C px
Vector 74 Occ=0.000000D+00 E= 2.007009D-01
MO Center= -1.1D+00, -8.4D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.268293 8 C pz 489 4.174608 21 H s
162 3.964708 6 C pz 130 -3.625643 5 C s
131 3.498655 5 C px 101 -3.369291 4 C s
372 3.320797 14 N s 103 2.743125 4 C py
277 2.743753 10 C py 217 2.627125 8 C s
Vector 75 Occ=0.000000D+00 E= 2.009064D-01
MO Center= -3.4D-02, -2.4D+00, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.271185 10 C s 161 -7.033314 6 C py
459 -6.505402 18 H s 219 6.074562 8 C py
220 5.140364 8 C pz 43 5.082793 2 N s
102 -3.642949 4 C px 499 -3.613490 22 H s
103 -2.846121 4 C py 217 -2.366617 8 C s
Vector 76 Occ=0.000000D+00 E= 2.098575D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.895711 6 C pz 217 6.657157 8 C s
131 4.489321 5 C px 459 -4.509949 18 H s
275 -4.034434 10 C s 306 -3.691625 11 C py
159 3.585428 6 C s 336 -2.914641 12 C pz
489 2.795497 21 H s 102 -2.717023 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148365D-01
MO Center= -4.9D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.435177 10 C s 372 -6.813383 14 N s
307 -6.509959 11 C pz 161 4.745238 6 C py
220 4.738835 8 C pz 479 -4.714538 20 H s
132 4.139334 5 C py 401 4.084813 15 O s
104 -3.745574 4 C pz 101 -3.715323 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196579D-01
MO Center= -3.2D-02, 3.0D-02, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.154557 10 C s 401 -4.742520 15 O s
372 3.589014 14 N s 499 -3.363350 22 H s
334 -3.345817 12 C px 132 3.295503 5 C py
102 3.026474 4 C px 305 2.952102 11 C px
374 2.735126 14 N py 489 -2.510749 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211221D-01
MO Center= -5.5D-01, -5.5D-01, 4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.116923 14 N s 43 6.941357 2 N s
307 -6.651602 11 C pz 104 -6.464340 4 C pz
219 5.569402 8 C py 160 5.459595 6 C px
220 4.706736 8 C pz 479 3.502395 20 H s
275 3.447926 10 C s 336 3.339172 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286483D-01
MO Center= 3.2D-01, -7.7D-01, 1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.866941 8 C py 275 10.545340 10 C s
217 -9.762321 8 C s 131 -7.742867 5 C px
335 7.584681 12 C py 103 -6.637282 4 C py
162 -6.583783 6 C pz 305 6.391752 11 C px
352 -5.443180 13 H s 133 -5.404706 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336582D-01
MO Center= 2.1D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.108165 10 C s 217 8.017566 8 C s
132 7.374119 5 C py 220 6.742700 8 C pz
131 6.145845 5 C px 104 -6.030985 4 C pz
219 -5.783166 8 C py 130 -5.414823 5 C s
159 5.127653 6 C s 305 -5.020527 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395973D-01
MO Center= 2.3D-01, 2.9D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.523255 2 N s 220 6.061705 8 C pz
102 -5.910405 4 C px 131 5.689077 5 C px
161 4.142152 6 C py 72 -3.817088 3 O s
101 -3.832750 4 C s 14 -3.660020 1 O s
104 -3.654452 4 C pz 218 3.423755 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412872D-01
MO Center= 5.9D-02, 5.5D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.400797 12 C py 352 -8.247129 13 H s
43 6.307306 2 N s 218 5.475944 8 C px
275 -3.707520 10 C s 499 3.592060 22 H s
161 3.483523 6 C py 306 -3.331780 11 C py
334 3.266913 12 C px 305 -3.207599 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443074D-01
MO Center= -1.2D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.658322 10 C s 449 6.480830 17 H s
459 -5.787032 18 H s 217 -5.517166 8 C s
161 -4.823541 6 C py 103 -4.400237 4 C py
306 4.137349 11 C py 133 -4.089216 5 C pz
132 3.843859 5 C py 131 -3.817529 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517069D-01
MO Center= -7.6D-01, -7.7D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.994315 6 C pz 160 6.957853 6 C px
130 -6.310436 5 C s 335 -5.515944 12 C py
430 5.133891 16 O s 103 5.064097 4 C py
218 -4.521913 8 C px 219 -4.489750 8 C py
217 4.418893 8 C s 352 4.162357 13 H s
Vector 86 Occ=0.000000D+00 E= 2.525136D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.881185 5 C pz 449 -10.019657 17 H s
459 8.708271 18 H s 43 6.762233 2 N s
161 6.520447 6 C py 131 6.192913 5 C px
104 -5.983914 4 C pz 275 5.596819 10 C s
220 3.302634 8 C pz 336 2.748591 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.587702D-01
MO Center= 7.4D-02, -3.7D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.609894 6 C pz 131 10.472599 5 C px
220 9.544014 8 C pz 217 8.870077 8 C s
159 6.682496 6 C s 130 -6.552744 5 C s
104 -6.089275 4 C pz 459 -5.998849 18 H s
101 -5.961106 4 C s 103 5.905220 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678084D-01
MO Center= -3.4D-01, 7.0D-02, 4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.268586 5 C px 305 -9.430116 11 C px
102 -7.497324 4 C px 162 7.514989 6 C pz
132 6.217803 5 C py 372 -5.476838 14 N s
217 5.255493 8 C s 101 -4.521413 4 C s
219 -4.476365 8 C py 130 -4.364201 5 C s
Vector 89 Occ=0.000000D+00 E= 2.683002D-01
MO Center= -4.1D-01, -8.6D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.722797 14 N s 160 7.990218 6 C px
162 7.174705 6 C pz 218 -6.213410 8 C px
130 -6.049633 5 C s 430 -5.748472 16 O s
489 -5.700527 21 H s 459 5.131787 18 H s
217 5.031095 8 C s 161 4.684260 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774360D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.595173 6 C pz 336 -7.750311 12 C pz
131 7.693984 5 C px 217 5.872424 8 C s
307 4.804032 11 C pz 219 -4.643256 8 C py
132 4.372944 5 C py 102 -4.126086 4 C px
352 -4.018432 13 H s 103 3.918397 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828083D-01
MO Center= 2.5D-01, -1.0D+00, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.620224 5 C py 14 6.760653 1 O s
336 -5.956102 12 C pz 45 5.883797 2 N py
334 -5.742907 12 C px 46 -5.351870 2 N pz
162 5.116101 6 C pz 218 -4.860933 8 C px
72 -4.540628 3 O s 160 4.425279 6 C px
Vector 92 Occ=0.000000D+00 E= 2.855795D-01
MO Center= -2.5D-01, -8.1D-02, 1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.046380 14 N s 220 -11.412319 8 C pz
307 10.505932 11 C pz 132 -6.242505 5 C py
217 -5.863372 8 C s 131 -5.804851 5 C px
159 -5.774185 6 C s 72 4.991715 3 O s
162 -4.843912 6 C pz 45 -4.756227 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867239D-01
MO Center= 1.6D-01, 2.6D-02, 4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.193813 5 C px 217 21.233984 8 C s
220 19.757609 8 C pz 132 18.519109 5 C py
104 -18.389759 4 C pz 162 17.879505 6 C pz
160 17.474382 6 C px 307 -16.988935 11 C pz
130 -15.791374 5 C s 101 -15.249962 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912441D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.175233 2 N s 102 -8.962311 4 C px
161 -8.183000 6 C py 219 8.160949 8 C py
372 6.734170 14 N s 306 -5.964517 11 C py
103 -5.646635 4 C py 14 -5.473248 1 O s
104 -5.157639 4 C pz 459 -5.164516 18 H s
Vector 95 Occ=0.000000D+00 E= 2.957421D-01
MO Center= -2.1D-01, 7.2D-02, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.003037 11 C pz 103 -10.790205 4 C py
161 -8.473951 6 C py 220 -8.247642 8 C pz
372 7.854053 14 N s 217 -7.630524 8 C s
219 7.619572 8 C py 45 6.819175 2 N py
72 -6.739735 3 O s 104 5.986349 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026120D-01
MO Center= 1.9D-02, -6.3D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.854791 2 N s 220 -10.169895 8 C pz
219 -9.084737 8 C py 372 -8.872116 14 N s
102 -8.772856 4 C px 306 7.711433 11 C py
275 -7.495228 10 C s 104 -6.955909 4 C pz
14 -6.768339 1 O s 307 -6.565467 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071143D-01
MO Center= -2.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.745958 5 C px 372 13.326738 14 N s
307 11.756453 11 C pz 162 10.902278 6 C pz
219 -8.423359 8 C py 336 -8.264173 12 C pz
130 -8.149511 5 C s 217 8.011748 8 C s
43 6.829863 2 N s 101 -6.671481 4 C s
Vector 98 Occ=0.000000D+00 E= 3.142474D-01
MO Center= 4.7D-01, -4.6D-01, -9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.433515 8 C py 307 6.939821 11 C pz
372 6.707494 14 N s 161 -5.931017 6 C py
217 -5.607871 8 C s 131 -5.341436 5 C px
306 -5.131953 11 C py 275 4.723004 10 C s
159 -4.589906 6 C s 103 -4.556454 4 C py
Vector 99 Occ=0.000000D+00 E= 3.247495D-01
MO Center= 3.1D-01, 8.3D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.166402 2 N s 104 -6.089326 4 C pz
220 5.787330 8 C pz 372 -5.399282 14 N s
162 4.822308 6 C pz 102 -4.656082 4 C px
307 -4.300925 11 C pz 459 -3.876500 18 H s
97 -3.788994 4 C s 130 -3.594538 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305342D-01
MO Center= -5.1D-01, -5.6D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.708395 10 C s 219 10.761636 8 C py
162 -7.425715 6 C pz 336 7.196015 12 C pz
43 -6.950323 2 N s 307 -6.864367 11 C pz
217 -6.175048 8 C s 160 -5.867999 6 C px
220 5.645119 8 C pz 130 5.587935 5 C s
Vector 101 Occ=0.000000D+00 E= 3.350626D-01
MO Center= 1.7D-01, -5.6D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.911309 8 C s 219 -18.112251 8 C py
103 15.035083 4 C py 43 -13.608455 2 N s
162 13.572714 6 C pz 131 12.323952 5 C px
160 12.067673 6 C px 130 -11.153107 5 C s
372 10.675236 14 N s 161 10.256842 6 C py
Vector 102 Occ=0.000000D+00 E= 3.405122D-01
MO Center= 3.9D-01, 3.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.351578 8 C s 104 10.185682 4 C pz
131 -9.996343 5 C px 162 -9.019099 6 C pz
372 8.995255 14 N s 219 8.699649 8 C py
220 -7.965034 8 C pz 307 7.661976 11 C pz
132 -7.215673 5 C py 130 6.941501 5 C s
Vector 103 Occ=0.000000D+00 E= 3.455479D-01
MO Center= -5.4D-01, -6.1D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.748158 14 N s 43 7.087490 2 N s
401 -5.665877 15 O s 307 5.336048 11 C pz
304 -3.789124 11 C s 306 -3.646680 11 C py
213 -3.505783 8 C s 159 -3.485907 6 C s
374 3.457421 14 N py 102 -3.026959 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533707D-01
MO Center= -4.1D-01, -3.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.366735 10 C s 220 8.704198 8 C pz
307 -8.194262 11 C pz 104 -7.523596 4 C pz
43 6.345017 2 N s 336 5.652177 12 C pz
133 4.313736 5 C pz 306 3.799854 11 C py
271 3.677836 10 C s 305 -3.479051 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621326D-01
MO Center= -1.3D-01, -4.0D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.679103 8 C pz 275 12.953058 10 C s
131 11.077385 5 C px 307 -10.963112 11 C pz
132 10.076816 5 C py 101 -9.522147 4 C s
130 -8.930009 5 C s 162 8.932687 6 C pz
160 8.870312 6 C px 217 7.917683 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687642D-01
MO Center= -1.4D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.157558 5 C px 217 9.510886 8 C s
372 -7.134852 14 N s 132 6.668711 5 C py
220 6.614241 8 C pz 162 6.458807 6 C pz
101 -6.203029 4 C s 307 -5.992322 11 C pz
103 5.922745 4 C py 305 -5.918806 11 C px
Vector 107 Occ=0.000000D+00 E= 3.723457D-01
MO Center= -2.2D-01, 1.1D-01, -1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.676195 14 N s 14 -4.087385 1 O s
46 4.049782 2 N pz 336 3.946455 12 C pz
133 3.768866 5 C pz 45 -3.642224 2 N py
104 -3.524914 4 C pz 307 3.532084 11 C pz
132 -3.220848 5 C py 72 3.193576 3 O s
Vector 108 Occ=0.000000D+00 E= 3.791897D-01
MO Center= 2.0D-01, 5.5D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.100705 12 C pz 131 -7.390486 5 C px
217 -6.983161 8 C s 103 -6.128123 4 C py
334 5.882339 12 C px 101 5.136347 4 C s
220 -4.953145 8 C pz 374 4.951774 14 N py
219 4.920712 8 C py 130 4.602440 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812400D-01
MO Center= 5.8D-01, -1.9D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.810454 5 C px 220 13.739011 8 C pz
217 11.699369 8 C s 162 9.952599 6 C pz
132 9.832075 5 C py 306 -8.697396 11 C py
104 -8.603909 4 C pz 160 8.017982 6 C px
161 -8.027488 6 C py 101 -7.740255 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851775D-01
MO Center= -4.9D-01, -2.7D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.989301 5 C px 220 9.472817 8 C pz
130 -9.142996 5 C s 162 8.814097 6 C pz
217 8.712428 8 C s 336 -8.562305 12 C pz
275 -8.266265 10 C s 160 8.199338 6 C px
218 -7.989676 8 C px 132 7.457513 5 C py
Vector 111 Occ=0.000000D+00 E= 3.922554D-01
MO Center= 1.2D-02, -3.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.151847 10 C s 217 -7.666696 8 C s
219 7.601328 8 C py 132 -6.891449 5 C py
305 5.587706 11 C px 159 -4.396058 6 C s
162 -4.335010 6 C pz 307 4.312998 11 C pz
131 -3.938074 5 C px 459 3.921175 18 H s
Vector 112 Occ=0.000000D+00 E= 3.940492D-01
MO Center= 2.0D-01, 6.2D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.962448 6 C py 219 8.413009 8 C py
130 8.333956 5 C s 220 -8.045370 8 C pz
104 7.265776 4 C pz 101 6.724891 4 C s
307 5.533579 11 C pz 43 -5.455144 2 N s
162 -5.443029 6 C pz 372 -5.057901 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968333D-01
MO Center= 2.3D-01, 3.8D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.977107 10 C s 220 9.665304 8 C pz
219 8.648384 8 C py 132 5.261209 5 C py
307 -4.819412 11 C pz 335 4.826544 12 C py
306 -4.229066 11 C py 130 -4.078782 5 C s
162 3.758008 6 C pz 305 3.626120 11 C px
Vector 114 Occ=0.000000D+00 E= 4.016398D-01
MO Center= -2.1D-01, -1.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.021627 10 C s 220 10.292323 8 C pz
218 -9.095777 8 C px 335 -8.979860 12 C py
161 -8.169013 6 C py 162 7.857565 6 C pz
130 -7.790506 5 C s 334 -7.743064 12 C px
305 7.147159 11 C px 352 7.158942 13 H s
Vector 115 Occ=0.000000D+00 E= 4.161129D-01
MO Center= -6.6D-01, -2.7D-01, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.797365 11 C pz 220 15.696086 8 C pz
103 12.480687 4 C py 217 11.723470 8 C s
372 -10.053079 14 N s 130 -9.955820 5 C s
104 -9.485072 4 C pz 162 9.441134 6 C pz
101 -8.974040 4 C s 160 8.639205 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180223D-01
MO Center= 2.3D-01, 1.0D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.093962 10 C s 335 5.413467 12 C py
336 -5.181876 12 C pz 104 4.899908 4 C pz
133 -4.897415 5 C pz 305 4.422787 11 C px
352 -4.162878 13 H s 271 3.567178 10 C s
155 3.280786 6 C s 449 3.263334 17 H s
Vector 117 Occ=0.000000D+00 E= 4.225853D-01
MO Center= -2.6D-01, -4.7D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.351523 6 C py 459 7.511112 18 H s
307 -7.355498 11 C pz 217 -6.677855 8 C s
305 5.796683 11 C px 14 5.655534 1 O s
45 5.608232 2 N py 306 5.245619 11 C py
46 -4.819744 2 N pz 162 -4.732355 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.239708D-01
MO Center= -8.2D-01, -7.4D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.549090 6 C py 220 7.521714 8 C pz
103 7.267784 4 C py 307 -6.622721 11 C pz
459 5.908643 18 H s 217 5.526074 8 C s
372 -5.298414 14 N s 131 5.066199 5 C px
335 -4.682105 12 C py 133 4.653824 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336630D-01
MO Center= -2.6D-01, -1.9D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.625508 14 N py 217 7.573511 8 C s
104 -6.904790 4 C pz 131 6.343713 5 C px
219 -6.296454 8 C py 133 6.244645 5 C pz
306 -6.233327 11 C py 430 6.204178 16 O s
401 -6.127781 15 O s 449 -4.595003 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386445D-01
MO Center= 2.5D-01, -3.3D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.081502 5 C py 220 8.133592 8 C pz
217 6.202050 8 C s 449 6.109189 17 H s
162 6.070044 6 C pz 336 -5.566851 12 C pz
160 5.270819 6 C px 161 -5.226607 6 C py
126 -4.976390 5 C s 102 4.835783 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430551D-01
MO Center= -2.4D-01, 3.6D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.899498 12 C py 306 -8.296431 11 C py
219 7.889683 8 C py 46 -5.720432 2 N pz
72 -4.320612 3 O s 45 4.154470 2 N py
329 4.125206 12 C s 275 4.064498 10 C s
104 3.950924 4 C pz 14 3.708278 1 O s
Vector 122 Occ=0.000000D+00 E= 4.452545D-01
MO Center= -1.0D-01, 1.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.490283 6 C pz 132 10.277200 5 C py
131 8.978456 5 C px 219 -8.629799 8 C py
217 7.644192 8 C s 220 7.433109 8 C pz
130 -6.279726 5 C s 305 -5.939020 11 C px
101 -5.796647 4 C s 160 5.741001 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512111D-01
MO Center= -3.5D-02, -3.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.339256 4 C pz 220 -8.803509 8 C pz
133 -7.199056 5 C pz 372 -7.193133 14 N s
219 7.000114 8 C py 374 6.807513 14 N py
336 -6.428907 12 C pz 335 5.510783 12 C py
430 5.429513 16 O s 306 -5.230226 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527204D-01
MO Center= -1.1D+00, -1.3D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.430903 10 C s 218 9.148848 8 C px
220 -7.115574 8 C pz 160 -6.826790 6 C px
375 5.739042 14 N pz 305 -5.446980 11 C px
130 4.920269 5 C s 372 -4.739904 14 N s
307 -4.622743 11 C pz 430 4.445167 16 O s
Vector 125 Occ=0.000000D+00 E= 4.585510D-01
MO Center= -1.6D+00, -7.3D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.812424 8 C pz 307 -9.621906 11 C pz
217 7.411133 8 C s 159 7.030249 6 C s
188 -4.877740 7 O s 131 4.631743 5 C px
213 4.173091 8 C s 248 -4.030225 9 O py
499 -4.018339 22 H s 373 -3.965457 14 N px
Vector 126 Occ=0.000000D+00 E= 4.639737D-01
MO Center= -5.5D-01, 5.1D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.873310 8 C pz 43 8.278739 2 N s
307 -8.205554 11 C pz 14 -6.000981 1 O s
162 -5.595903 6 C pz 372 -5.176239 14 N s
102 5.028578 4 C px 104 -4.776836 4 C pz
375 4.279496 14 N pz 335 4.085391 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672577D-01
MO Center= 2.6D-01, -4.2D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.055685 8 C s 103 14.004429 4 C py
219 -12.866430 8 C py 131 12.147610 5 C px
162 10.537702 6 C pz 130 -8.935648 5 C s
220 8.945685 8 C pz 101 -7.969223 4 C s
45 -7.652231 2 N py 159 7.679349 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743466D-01
MO Center= -5.7D-02, -3.8D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.263238 5 C px 43 10.165927 2 N s
162 8.631186 6 C pz 217 7.016499 8 C s
336 -7.045388 12 C pz 72 -5.851230 3 O s
133 5.325443 5 C pz 449 -5.320256 17 H s
219 -4.975520 8 C py 102 -4.861344 4 C px
Vector 129 Occ=0.000000D+00 E= 4.777562D-01
MO Center= -1.9D-01, -3.1D-02, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.749627 8 C pz 131 8.971066 5 C px
217 7.392039 8 C s 43 6.995277 2 N s
372 -7.026975 14 N s 101 -6.408002 4 C s
130 -5.633129 5 C s 375 -5.343766 14 N pz
103 5.212476 4 C py 132 5.023052 5 C py
Vector 130 Occ=0.000000D+00 E= 4.814106D-01
MO Center= 1.2D-01, 4.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.739112 8 C pz 104 -11.553619 4 C pz
131 9.766826 5 C px 372 9.338580 14 N s
307 -8.993488 11 C pz 217 8.123993 8 C s
130 -6.901165 5 C s 132 6.742450 5 C py
162 6.746252 6 C pz 160 6.561459 6 C px
Vector 131 Occ=0.000000D+00 E= 4.865655D-01
MO Center= -8.5D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.286260 14 N s 43 7.935921 2 N s
430 -6.058965 16 O s 161 5.660950 6 C py
220 -5.581818 8 C pz 307 5.340785 11 C pz
459 4.273787 18 H s 219 -4.154054 8 C py
335 4.011752 12 C py 218 -3.934080 8 C px
Vector 132 Occ=0.000000D+00 E= 4.928626D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.918213 6 C px 131 14.804828 5 C px
217 13.713537 8 C s 220 12.291913 8 C pz
132 11.946538 5 C py 101 -10.458235 4 C s
133 9.797744 5 C pz 130 -9.575555 5 C s
162 9.607505 6 C pz 334 -9.505915 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992626D-01
MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.686532 14 N s 162 -7.974198 6 C pz
220 -7.944722 8 C pz 218 7.767849 8 C px
188 7.284071 7 O s 217 -7.147712 8 C s
307 6.578518 11 C pz 401 -6.472389 15 O s
430 -6.223143 16 O s 132 -5.905310 5 C py
Vector 134 Occ=0.000000D+00 E= 5.042863D-01
MO Center= 8.9D-03, 4.5D-03, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.043533 14 N s 43 12.955604 2 N s
217 -8.814923 8 C s 103 -8.698710 4 C py
72 -8.087229 3 O s 131 -7.977265 5 C px
160 -7.861108 6 C px 430 -6.882254 16 O s
130 5.964230 5 C s 162 -5.854646 6 C pz
center of mass
--------------
x = -0.11384836 y = -0.08128146 z = 0.03854330
moments of inertia (a.u.)
------------------
4220.274200134319 -835.102571371300 -1138.529002395968
-835.102571371300 4203.210450860061 -245.666653548529
-1138.529002395968 -245.666653548529 2945.745863153828
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.095388 7.873974 7.873974 -15.652560
1 0 1 0 -0.968320 8.993340 8.993340 -18.954999
1 0 0 1 -0.621893 -1.740598 -1.740598 2.859303
2 2 0 0 -83.665284 -416.917009 -416.917009 750.168734
2 1 1 0 -8.187289 -222.035776 -222.035776 435.884263
2 1 0 1 -9.488971 -290.682457 -290.682457 571.875943
2 0 2 0 -73.982208 -443.082750 -443.082750 812.183293
2 0 1 1 3.318920 -70.715758 -70.715758 144.750435
2 0 0 2 -90.492710 -753.169709 -753.169709 1415.846709
Line search:
step= 1.00 grad=-7.7D-07 hess= 2.1D-07 energy= -831.899558 mode=accept
new step= 1.00 predicted energy= -831.899558
--------
Step 31
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30523261 0.37467273 3.03501383
2 N 7.0000 1.88191577 0.98036607 2.04788766
3 O 8.0000 2.31333448 2.08575961 1.71095716
4 C 6.0000 0.82392872 0.35951055 1.24428023
5 C 6.0000 0.31156780 -0.86030362 1.64843678
6 C 6.0000 -0.90932553 -1.37627320 1.00067624
7 O 8.0000 -2.17271160 -0.96517141 1.71036369
8 C 6.0000 -0.91726431 -0.97912299 -0.42948309
9 O 8.0000 -1.63637839 -1.78008148 -1.29264758
10 C 6.0000 -0.86574727 -2.75492851 -1.99101350
11 C 6.0000 -0.37221315 0.24734846 -0.79228309
12 C 6.0000 0.43992893 1.00459360 0.06743910
13 H 1.0000 0.79628991 1.97920328 -0.20491574
14 N 7.0000 -0.60635091 0.81252584 -2.11965773
15 O 8.0000 -0.73115714 2.03557700 -2.21043782
16 O 8.0000 -0.65886783 0.05867126 -3.09111863
17 H 1.0000 0.74342996 -1.37984721 2.48715976
18 H 1.0000 -0.98687774 -2.45998387 1.08397839
19 H 1.0000 -2.12671605 -0.00676126 1.78952447
20 H 1.0000 -1.56570177 -3.32102311 -2.60482336
21 H 1.0000 -0.37046786 -3.43433286 -1.29022302
22 H 1.0000 -0.12275748 -2.27842023 -2.63059324
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.1329626914
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.6525603267 -18.9549993686 2.8593031042
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.75530E-07
Largest S eigenvalue : 6.11084E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.76D-07 1.54D-06 2.24D-06 5.55D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3954.5
Time prior to 1st pass: 3954.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995580546 -1.86D+03 4.87D-07 1.64D-08 3964.3
d= 0,ls=0.0,diis 2 -831.8995580494 5.21D-09 1.23D-06 6.20D-08 3974.0
Total DFT energy = -831.899558049392
One electron energy = -3196.928530450240
Coulomb energy = 1442.005247442560
Exchange-Corr. energy = -106.109237733127
Nuclear repulsion energy = 1029.132962691414
Numeric. integr. density = 112.000030043118
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004203D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107893D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389626 14 N s 422 0.269742 16 O s
393 0.265518 15 O s 368 0.164135 14 N s
426 0.158646 16 O s 397 0.152167 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101878D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390565 2 N s 6 0.268097 1 O s
64 0.267025 3 O s 10 0.157485 1 O s
68 0.156011 3 O s 39 0.150534 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397136D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.439087 9 O s 242 0.276956 9 O s
393 -0.181421 15 O s 422 0.158357 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304978D-01
MO Center= -8.3D-01, 3.3D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.322471 16 O s 393 0.311170 15 O s
238 0.239444 9 O s 426 -0.231517 16 O s
397 0.219174 15 O s 366 0.165186 14 N py
242 0.158870 9 O s
Vector 20 Occ=2.000000D+00 E=-9.265112D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357092 1 O s 64 -0.357914 3 O s
10 0.264239 1 O s 68 -0.264856 3 O s
37 -0.164445 2 N py
Vector 21 Occ=2.000000D+00 E=-8.708804D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503063 7 O s 184 0.347991 7 O s
176 -0.170744 7 O s 151 0.168405 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489994D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251197 11 C s 93 0.241397 4 C s
325 0.212324 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938571D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248480 4 C s 296 -0.242590 11 C s
372 0.157858 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439627D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267366 6 C s 209 0.203618 8 C s
122 0.161307 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000705D-01
MO Center= -4.1D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351402 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759552D-01
MO Center= 8.5D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286780 12 C s 364 -0.221170 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361977D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211053 5 C s 209 0.207030 8 C s
267 0.199221 10 C s 35 0.194766 2 N s
238 -0.163785 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008340D-01
MO Center= -4.7D-01, -4.2D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249885 6 C s 325 0.171881 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587652D-01
MO Center= 4.3D-02, 4.3D-01, -8.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217999 16 O s 422 0.200740 16 O s
364 -0.195647 14 N s 397 0.168778 15 O s
393 0.159280 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449466D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191323 1 O s 68 0.181912 3 O s
6 0.174712 1 O s 64 0.165538 3 O s
35 -0.162051 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170785D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272527 14 N px 361 0.179356 14 N px
220 0.176466 8 C pz 369 0.172381 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087844D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.229198 2 N px 38 -0.193755 2 N pz
32 0.150454 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041607D-01
MO Center= -4.4D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143006 9 O pz 240 0.138885 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015775D-01
MO Center= 5.4D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215270 15 O s 366 0.197193 14 N py
395 -0.184434 15 O py 426 0.182064 16 O s
393 -0.178908 15 O s 425 -0.156539 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929609D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224848 1 O s 68 -0.196122 3 O s
6 0.180032 1 O s 9 0.161518 1 O pz
37 0.158067 2 N py 64 -0.155997 3 O s
38 -0.153522 2 N pz 66 -0.153596 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815452D-01
MO Center= 3.0D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188305 4 C s
Vector 37 Occ=2.000000D+00 E=-3.681193D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.211929 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552179D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160080 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494004D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192336 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186887D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150139 10 C py
Vector 41 Occ=2.000000D+00 E=-3.077662D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184357 6 C py 181 0.160380 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016223D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.146779 12 C py 123 0.133736 5 C px
209 0.133571 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629336D-01
MO Center= -8.7D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166575 17 H s 125 0.155223 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441459D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243311 9 O px 243 0.213504 9 O px
235 0.167871 9 O px 268 -0.159535 10 C px
477 0.157532 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354397D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178502 7 O py 184 -0.175342 7 O s
457 0.154248 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172218D-01
MO Center= -3.5D-01, 6.9D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144909 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020786D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224800 15 O px 398 0.202961 15 O px
425 0.177850 16 O pz 423 -0.163494 16 O px
396 0.158513 15 O pz 429 0.156946 16 O pz
390 0.155114 15 O px
Vector 48 Occ=2.000000D+00 E=-1.975103D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245314 16 O px 372 0.237502 14 N s
427 -0.224145 16 O px 394 0.208190 15 O px
398 0.190971 15 O px 307 0.182342 11 C pz
419 -0.168965 16 O px
Vector 49 Occ=2.000000D+00 E=-1.948048D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.237186 3 O px 69 0.216861 3 O px
7 -0.201787 1 O px 9 0.184098 1 O pz
11 -0.184335 1 O px 13 0.166036 1 O pz
67 -0.165213 3 O pz 61 0.163189 3 O px
71 -0.150459 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923484D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188446 3 O pz 7 0.182135 1 O px
71 0.180551 3 O pz 11 0.164221 1 O px
43 0.164072 2 N s 65 0.161651 3 O px
396 0.154828 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795132D-01
MO Center= -7.1D-01, 2.4D-01, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.236814 16 O py 396 0.228151 15 O pz
400 0.215497 15 O pz 428 0.213202 16 O py
420 0.165924 16 O py 392 0.157692 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.751998D-01
MO Center= -1.1D+00, -5.8D-01, -6.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.177513 8 C py 162 0.173322 6 C pz
183 0.171317 7 O pz 396 0.168814 15 O pz
187 0.160896 7 O pz 400 0.157922 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716173D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261838 1 O py 67 -0.255427 3 O pz
12 0.237591 1 O py 71 -0.234333 3 O pz
4 0.183057 1 O py 131 -0.181919 5 C px
7 0.177481 1 O px 63 -0.177708 3 O pz
11 0.171584 1 O px 65 -0.162683 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441605D-01
MO Center= -1.4D+00, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.254259 7 O pz 187 0.249121 7 O pz
241 -0.198425 9 O pz 245 -0.197642 9 O pz
179 0.177124 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.309409D-01
MO Center= -1.1D-01, -5.3D-02, 9.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180860 11 C px
Vector 56 Occ=2.000000D+00 E=-4.970569D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182576 8 C px 214 0.181684 8 C px
330 -0.182409 12 C px 326 -0.176184 12 C px
219 -0.152007 8 C py
Vector 57 Occ=0.000000D+00 E= 3.322994D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.281624 8 C pz 40 -0.246909 2 N px
161 0.230454 6 C py 36 -0.212161 2 N px
42 0.203280 2 N pz 38 0.173494 2 N pz
69 0.164922 3 O px 162 0.164650 6 C pz
11 0.161151 1 O px 41 0.156628 2 N py
Vector 58 Occ=0.000000D+00 E= 3.639759D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.357168 14 N px 275 0.316569 10 C s
365 0.305240 14 N px 372 -0.257437 14 N s
427 -0.238711 16 O px 398 -0.235965 15 O px
271 0.227643 10 C s 499 -0.215363 22 H s
307 -0.209019 11 C pz 423 -0.210047 16 O px
Vector 59 Occ=0.000000D+00 E= 8.280035D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312070 10 C s 479 -2.061366 20 H s
220 1.752501 8 C pz 489 -1.675473 21 H s
219 1.303831 8 C py 499 -1.289345 22 H s
161 -1.149892 6 C py 459 -1.131762 18 H s
271 0.909015 10 C s 372 -0.849878 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034659D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.817659 17 H s 133 -2.763789 5 C pz
479 -2.410469 20 H s 459 2.290512 18 H s
131 -2.175207 5 C px 275 2.013055 10 C s
102 1.800948 4 C px 161 1.808665 6 C py
217 -1.510656 8 C s 43 -1.401288 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103720D-01
MO Center= -1.3D+00, -3.0D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.009290 13 H s 161 2.819235 6 C py
459 2.411821 18 H s 335 2.341317 12 C py
479 -2.183170 20 H s 489 2.099372 21 H s
469 -1.825200 19 H s 133 -1.257081 5 C pz
449 1.179301 17 H s 131 -1.072216 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165480D-01
MO Center= -3.8D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.391719 10 C s 459 3.744408 18 H s
479 3.464758 20 H s 499 -3.420660 22 H s
219 2.989010 8 C py 335 2.960263 12 C py
352 -2.972757 13 H s 217 -2.504968 8 C s
489 -2.470115 21 H s 103 -1.998415 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281108D-01
MO Center= -4.5D-01, 1.1D-01, 3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.246791 13 H s 335 -3.203911 12 C py
275 2.975099 10 C s 220 2.885215 8 C pz
479 2.596126 20 H s 449 2.533433 17 H s
307 -2.323804 11 C pz 489 -2.334726 21 H s
469 -2.006858 19 H s 333 -1.860962 12 C s
Vector 64 Occ=0.000000D+00 E= 1.299973D-01
MO Center= 6.0D-01, -1.5D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.475436 17 H s 133 -5.274224 5 C pz
459 -4.760107 18 H s 352 -4.474304 13 H s
131 -4.395292 5 C px 161 -4.190665 6 C py
335 3.796024 12 C py 219 2.757751 8 C py
132 2.108192 5 C py 104 1.977634 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377092D-01
MO Center= 2.5D-01, -9.7D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.519334 18 H s 499 3.244796 22 H s
489 -2.684900 21 H s 352 -2.375954 13 H s
161 2.258225 6 C py 335 1.681458 12 C py
278 1.171399 10 C pz 449 -1.077581 17 H s
334 0.892596 12 C px 131 0.870508 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415120D-01
MO Center= -2.6D-01, -8.7D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.901425 18 H s 161 3.058732 6 C py
499 2.416166 22 H s 104 -2.277611 4 C pz
307 -1.797971 11 C pz 489 -1.785410 21 H s
479 -1.563545 20 H s 219 -1.493698 8 C py
305 -1.411424 11 C px 372 -1.342440 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473594D-01
MO Center= -1.0D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.942049 18 H s 219 4.796063 8 C py
43 -3.878361 2 N s 275 3.846692 10 C s
217 -3.134004 8 C s 130 3.035483 5 C s
131 -3.037294 5 C px 104 2.992439 4 C pz
277 2.969740 10 C py 372 -2.912244 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630333D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.707570 2 N s 459 -4.694106 18 H s
102 -4.485081 4 C px 104 -4.244976 4 C pz
161 -3.856722 6 C py 307 -3.534006 11 C pz
449 3.525240 17 H s 489 2.897656 21 H s
372 -2.199237 14 N s 499 -2.191500 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800112D-01
MO Center= -2.4D-01, -1.8D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.811649 18 H s 449 -3.451347 17 H s
160 3.378159 6 C px 131 3.147604 5 C px
133 2.293907 5 C pz 372 2.108999 14 N s
307 2.075655 11 C pz 103 1.991724 4 C py
499 -1.982498 22 H s 335 -1.863203 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811593D-01
MO Center= 4.8D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.311539 6 C py 372 -4.005138 14 N s
307 -3.587757 11 C pz 479 3.475396 20 H s
489 -3.064562 21 H s 459 2.721883 18 H s
276 2.614681 10 C px 430 2.086565 16 O s
306 2.071700 11 C py 275 1.957367 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870572D-01
MO Center= -8.9D-02, 8.6D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.091340 11 C pz 372 5.927472 14 N s
217 -4.352535 8 C s 459 -4.222637 18 H s
161 -4.087805 6 C py 103 -3.700738 4 C py
352 3.614393 13 H s 304 -3.272991 11 C s
159 -2.906614 6 C s 277 2.665067 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902006D-01
MO Center= -3.1D-01, -1.2D+00, 5.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.641091 10 C s 161 -5.634444 6 C py
220 4.962898 8 C pz 459 -4.986597 18 H s
219 3.860800 8 C py 278 2.683703 10 C pz
132 2.492604 5 C py 130 -2.437551 5 C s
306 -2.340514 11 C py 102 -2.198029 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979606D-01
MO Center= -8.0D-01, 5.3D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.862472 2 N s 220 -5.003447 8 C pz
275 -4.593392 10 C s 307 4.172181 11 C pz
372 3.993622 14 N s 103 -2.893576 4 C py
217 -2.900339 8 C s 102 -2.757940 4 C px
72 -2.601241 3 O s 160 -2.534982 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006981D-01
MO Center= -1.1D+00, -8.3D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.303168 8 C pz 489 4.163012 21 H s
162 3.958872 6 C pz 130 -3.613292 5 C s
131 3.510419 5 C px 101 -3.363195 4 C s
372 3.315801 14 N s 277 2.759883 10 C py
103 2.724200 4 C py 217 2.611039 8 C s
Vector 75 Occ=0.000000D+00 E= 2.009062D-01
MO Center= -3.3D-02, -2.4D+00, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.275908 10 C s 161 -7.044476 6 C py
459 -6.504614 18 H s 219 6.075610 8 C py
43 5.092557 2 N s 220 5.090496 8 C pz
102 -3.649895 4 C px 499 -3.605983 22 H s
103 -2.865489 4 C py 217 -2.385590 8 C s
Vector 76 Occ=0.000000D+00 E= 2.098593D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.896585 6 C pz 217 6.658322 8 C s
131 4.490104 5 C px 459 -4.509782 18 H s
275 -4.033331 10 C s 306 -3.692240 11 C py
159 3.586022 6 C s 336 -2.915351 12 C pz
489 2.795416 21 H s 102 -2.717136 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148358D-01
MO Center= -4.9D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.433158 10 C s 372 -6.814738 14 N s
307 -6.510804 11 C pz 161 4.746078 6 C py
220 4.739553 8 C pz 479 -4.714973 20 H s
132 4.138838 5 C py 401 4.086064 15 O s
104 -3.746989 4 C pz 101 -3.716133 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196561D-01
MO Center= -3.2D-02, 3.1D-02, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.153777 10 C s 401 -4.742199 15 O s
372 3.588353 14 N s 499 -3.363411 22 H s
334 -3.346125 12 C px 132 3.295283 5 C py
102 3.026850 4 C px 305 2.950698 11 C px
374 2.734890 14 N py 489 -2.510313 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211218D-01
MO Center= -5.5D-01, -5.5D-01, 4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.115947 14 N s 43 6.941508 2 N s
307 -6.650715 11 C pz 104 -6.464475 4 C pz
219 5.568707 8 C py 160 5.459497 6 C px
220 4.706602 8 C pz 479 3.502827 20 H s
275 3.446166 10 C s 336 3.339018 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286474D-01
MO Center= 3.2D-01, -7.7D-01, 1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.868480 8 C py 275 10.548011 10 C s
217 -9.763472 8 C s 131 -7.744814 5 C px
335 7.586431 12 C py 103 -6.638381 4 C py
162 -6.584225 6 C pz 305 6.393278 11 C px
352 -5.444381 13 H s 133 -5.405719 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336577D-01
MO Center= 2.1D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.105882 10 C s 217 8.014704 8 C s
132 7.373118 5 C py 220 6.742187 8 C pz
131 6.143897 5 C px 104 -6.029187 4 C pz
219 -5.780230 8 C py 130 -5.413548 5 C s
159 5.126285 6 C s 305 -5.018659 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395960D-01
MO Center= 2.3D-01, 2.9D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.521139 2 N s 220 6.061854 8 C pz
102 -5.910048 4 C px 131 5.686615 5 C px
161 4.140191 6 C py 72 -3.816672 3 O s
101 -3.831281 4 C s 14 -3.659096 1 O s
104 -3.652266 4 C pz 218 3.421405 8 C px
Vector 83 Occ=0.000000D+00 E= 2.412842D-01
MO Center= 5.8D-02, 5.5D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.399034 12 C py 352 -8.245914 13 H s
43 6.311730 2 N s 218 5.477812 8 C px
275 -3.709474 10 C s 499 3.592117 22 H s
161 3.484918 6 C py 306 -3.331920 11 C py
334 3.266845 12 C px 305 -3.209598 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443072D-01
MO Center= -1.2D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.658613 10 C s 449 6.479498 17 H s
459 -5.785656 18 H s 217 -5.515372 8 C s
161 -4.821983 6 C py 103 -4.399360 4 C py
306 4.137180 11 C py 133 -4.087659 5 C pz
132 3.844867 5 C py 131 -3.815407 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517057D-01
MO Center= -7.6D-01, -7.7D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.994224 6 C pz 160 6.958038 6 C px
130 -6.310767 5 C s 335 -5.515633 12 C py
430 5.134278 16 O s 103 5.064494 4 C py
218 -4.521687 8 C px 219 -4.490402 8 C py
217 4.419822 8 C s 352 4.162006 13 H s
Vector 86 Occ=0.000000D+00 E= 2.525160D-01
MO Center= 1.4D-01, -1.8D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.881337 5 C pz 449 -10.020828 17 H s
459 8.708403 18 H s 43 6.762403 2 N s
161 6.520943 6 C py 131 6.193135 5 C px
104 -5.982898 4 C pz 275 5.594891 10 C s
220 3.300548 8 C pz 336 2.747287 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.587700D-01
MO Center= 7.4D-02, -3.7D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.610240 6 C pz 131 10.473241 5 C px
220 9.544008 8 C pz 217 8.870651 8 C s
159 6.682675 6 C s 130 -6.552918 5 C s
104 -6.089604 4 C pz 459 -5.998381 18 H s
101 -5.961397 4 C s 103 5.905274 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678075D-01
MO Center= -3.4D-01, 7.0D-02, 4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.266475 5 C px 305 -9.429905 11 C px
102 -7.497151 4 C px 162 7.512086 6 C pz
132 6.215690 5 C py 372 -5.476762 14 N s
217 5.253396 8 C s 101 -4.519934 4 C s
219 -4.475371 8 C py 130 -4.362395 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682996D-01
MO Center= -4.1D-01, -8.6D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.722413 14 N s 160 7.991178 6 C px
162 7.176098 6 C pz 218 -6.213402 8 C px
130 -6.050944 5 C s 430 -5.748635 16 O s
489 -5.700529 21 H s 459 5.132017 18 H s
217 5.032463 8 C s 161 4.684278 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774321D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.593361 6 C pz 336 -7.749245 12 C pz
131 7.690928 5 C px 217 5.869648 8 C s
307 4.806713 11 C pz 219 -4.641590 8 C py
132 4.370497 5 C py 102 -4.125689 4 C px
352 -4.018693 13 H s 103 3.917778 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828074D-01
MO Center= 2.5D-01, -1.0D+00, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.619831 5 C py 14 6.760583 1 O s
336 -5.957362 12 C pz 45 5.884355 2 N py
334 -5.741053 12 C px 46 -5.352132 2 N pz
162 5.116543 6 C pz 218 -4.859645 8 C px
72 -4.541783 3 O s 160 4.424070 6 C px
Vector 92 Occ=0.000000D+00 E= 2.855794D-01
MO Center= -2.5D-01, -8.1D-02, 9.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.049883 14 N s 220 -11.416175 8 C pz
307 10.509524 11 C pz 132 -6.244490 5 C py
217 -5.868915 8 C s 131 -5.809603 5 C px
159 -5.776941 6 C s 72 4.990569 3 O s
162 -4.848903 6 C pz 45 -4.755707 2 N py
Vector 93 Occ=0.000000D+00 E= 2.867245D-01
MO Center= 1.6D-01, 2.6D-02, 4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.193607 5 C px 217 21.233075 8 C s
220 19.755164 8 C pz 132 18.519345 5 C py
104 -18.390543 4 C pz 162 17.879097 6 C pz
160 17.473943 6 C px 307 -16.987226 11 C pz
130 -15.791202 5 C s 101 -15.249411 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912463D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.172420 2 N s 102 -8.961048 4 C px
161 -8.179729 6 C py 219 8.161617 8 C py
372 6.728041 14 N s 306 -5.963241 11 C py
103 -5.644070 4 C py 14 -5.474577 1 O s
104 -5.157635 4 C pz 335 5.138155 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957399D-01
MO Center= -2.1D-01, 7.1D-02, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.003070 11 C pz 103 -10.793154 4 C py
161 -8.477012 6 C py 220 -8.247327 8 C pz
372 7.855302 14 N s 217 -7.632736 8 C s
219 7.624600 8 C py 45 6.819262 2 N py
72 -6.740454 3 O s 104 5.986465 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026113D-01
MO Center= 1.9D-02, -6.3D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.856640 2 N s 220 -10.172159 8 C pz
219 -9.086534 8 C py 372 -8.868256 14 N s
102 -8.774013 4 C px 306 7.711122 11 C py
275 -7.496399 10 C s 104 -6.955448 4 C pz
14 -6.767916 1 O s 307 -6.560835 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071122D-01
MO Center= -2.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.746539 5 C px 372 13.328927 14 N s
307 11.758726 11 C pz 162 10.902164 6 C pz
219 -8.419834 8 C py 336 -8.265264 12 C pz
130 -8.149591 5 C s 217 8.011389 8 C s
43 6.829018 2 N s 101 -6.671558 4 C s
Vector 98 Occ=0.000000D+00 E= 3.142471D-01
MO Center= 4.7D-01, -4.6D-01, -9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.432615 8 C py 307 6.939412 11 C pz
372 6.707132 14 N s 161 -5.929724 6 C py
217 -5.609006 8 C s 131 -5.342799 5 C px
306 -5.130763 11 C py 275 4.721956 10 C s
159 -4.590514 6 C s 103 -4.556142 4 C py
Vector 99 Occ=0.000000D+00 E= 3.247521D-01
MO Center= 3.1D-01, 8.2D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.164781 2 N s 104 -6.089855 4 C pz
220 5.788815 8 C pz 372 -5.401602 14 N s
162 4.822655 6 C pz 102 -4.655334 4 C px
307 -4.303033 11 C pz 459 -3.876562 18 H s
97 -3.788748 4 C s 130 -3.594884 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305340D-01
MO Center= -5.1D-01, -5.6D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.709056 10 C s 219 10.765011 8 C py
162 -7.429410 6 C pz 336 7.198665 12 C pz
43 -6.947702 2 N s 307 -6.866635 11 C pz
217 -6.179602 8 C s 160 -5.870832 6 C px
220 5.642997 8 C pz 130 5.590756 5 C s
Vector 101 Occ=0.000000D+00 E= 3.350633D-01
MO Center= 1.7D-01, -5.6D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.908413 8 C s 219 -18.108995 8 C py
103 15.034173 4 C py 43 -13.609145 2 N s
162 13.569996 6 C pz 131 12.321727 5 C px
160 12.065208 6 C px 130 -11.151775 5 C s
372 10.678621 14 N s 161 10.255881 6 C py
Vector 102 Occ=0.000000D+00 E= 3.405110D-01
MO Center= 3.9D-01, 3.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.353490 8 C s 104 10.183389 4 C pz
131 -9.996810 5 C px 162 -9.019955 6 C pz
372 8.994302 14 N s 219 8.701982 8 C py
220 -7.963117 8 C pz 307 7.659444 11 C pz
132 -7.215294 5 C py 130 6.941468 5 C s
Vector 103 Occ=0.000000D+00 E= 3.455445D-01
MO Center= -5.4D-01, -6.1D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.746208 14 N s 43 7.089511 2 N s
401 -5.666187 15 O s 307 5.336058 11 C pz
304 -3.789602 11 C s 306 -3.646280 11 C py
213 -3.505792 8 C s 159 -3.487283 6 C s
374 3.458471 14 N py 102 -3.028295 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533676D-01
MO Center= -4.1D-01, -3.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.366130 10 C s 220 8.704333 8 C pz
307 -8.194455 11 C pz 104 -7.524864 4 C pz
43 6.347217 2 N s 336 5.652625 12 C pz
133 4.313189 5 C pz 306 3.799371 11 C py
271 3.677047 10 C s 305 -3.478820 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621302D-01
MO Center= -1.3D-01, -4.0D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.679289 8 C pz 275 12.951974 10 C s
131 11.077730 5 C px 307 -10.962701 11 C pz
132 10.077085 5 C py 101 -9.522370 4 C s
130 -8.930415 5 C s 162 8.933247 6 C pz
160 8.870539 6 C px 217 7.917971 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687634D-01
MO Center= -1.4D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.158876 5 C px 217 9.512137 8 C s
372 -7.136522 14 N s 132 6.669383 5 C py
220 6.616750 8 C pz 162 6.459918 6 C pz
101 -6.204270 4 C s 307 -5.994383 11 C pz
103 5.924104 4 C py 305 -5.918916 11 C px
Vector 107 Occ=0.000000D+00 E= 3.723443D-01
MO Center= -2.2D-01, 1.1D-01, -1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.675081 14 N s 14 -4.087058 1 O s
46 4.049384 2 N pz 336 3.946360 12 C pz
133 3.770135 5 C pz 45 -3.641411 2 N py
104 -3.526690 4 C pz 307 3.529810 11 C pz
132 -3.218378 5 C py 72 3.192830 3 O s
Vector 108 Occ=0.000000D+00 E= 3.791882D-01
MO Center= 2.0D-01, 5.5D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.100941 12 C pz 131 -7.385631 5 C px
217 -6.978952 8 C s 103 -6.126217 4 C py
334 5.883054 12 C px 101 5.134706 4 C s
220 -4.951826 8 C pz 374 4.953010 14 N py
219 4.919867 8 C py 130 4.601220 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812407D-01
MO Center= 5.8D-01, -1.9D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.810488 5 C px 220 13.738838 8 C pz
217 11.700284 8 C s 162 9.952674 6 C pz
132 9.831809 5 C py 306 -8.696651 11 C py
104 -8.601877 4 C pz 160 8.017504 6 C px
161 -8.027734 6 C py 101 -7.740262 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851749D-01
MO Center= -4.9D-01, -2.7D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.992374 5 C px 220 9.475501 8 C pz
130 -9.145768 5 C s 162 8.816802 6 C pz
217 8.715085 8 C s 336 -8.562097 12 C pz
275 -8.266557 10 C s 160 8.200993 6 C px
218 -7.989902 8 C px 132 7.459647 5 C py
Vector 111 Occ=0.000000D+00 E= 3.922547D-01
MO Center= 1.2D-02, -3.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.152401 10 C s 217 -7.663996 8 C s
219 7.597257 8 C py 132 -6.888868 5 C py
305 5.587810 11 C px 159 -4.394705 6 C s
162 -4.331393 6 C pz 307 4.312116 11 C pz
131 -3.935191 5 C px 459 3.921253 18 H s
Vector 112 Occ=0.000000D+00 E= 3.940483D-01
MO Center= 2.0D-01, 6.2D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.963204 6 C py 219 8.416875 8 C py
130 8.331040 5 C s 220 -8.039715 8 C pz
104 7.266003 4 C pz 101 6.723020 4 C s
307 5.533975 11 C pz 43 -5.454901 2 N s
162 -5.440978 6 C pz 372 -5.056175 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968320D-01
MO Center= 2.3D-01, 3.8D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.980310 10 C s 220 9.664323 8 C pz
219 8.648696 8 C py 132 5.259525 5 C py
307 -4.819383 11 C pz 335 4.827570 12 C py
306 -4.228436 11 C py 130 -4.078627 5 C s
162 3.757197 6 C pz 305 3.626827 11 C px
Vector 114 Occ=0.000000D+00 E= 4.016343D-01
MO Center= -2.1D-01, -1.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.021044 10 C s 220 10.295330 8 C pz
218 -9.095684 8 C px 335 -8.979823 12 C py
161 -8.167662 6 C py 162 7.858731 6 C pz
130 -7.792426 5 C s 334 -7.742954 12 C px
305 7.146043 11 C px 352 7.159142 13 H s
Vector 115 Occ=0.000000D+00 E= 4.161120D-01
MO Center= -6.6D-01, -2.7D-01, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.796326 11 C pz 220 15.694450 8 C pz
103 12.480575 4 C py 217 11.722245 8 C s
372 -10.052537 14 N s 130 -9.955573 5 C s
104 -9.486809 4 C pz 162 9.440733 6 C pz
101 -8.973787 4 C s 160 8.637412 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180222D-01
MO Center= 2.3D-01, 1.0D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.095874 10 C s 335 5.413044 12 C py
336 -5.180132 12 C pz 104 4.895327 4 C pz
133 -4.896037 5 C pz 305 4.421157 11 C px
352 -4.163465 13 H s 271 3.568837 10 C s
155 3.280236 6 C s 449 3.262867 17 H s
Vector 117 Occ=0.000000D+00 E= 4.225861D-01
MO Center= -2.6D-01, -4.7D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.368462 6 C py 459 7.522406 18 H s
307 -7.368927 11 C pz 217 -6.668013 8 C s
305 5.795424 11 C px 14 5.649983 1 O s
45 5.599395 2 N py 306 5.245993 11 C py
46 -4.818639 2 N pz 162 -4.731994 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.239704D-01
MO Center= -8.2D-01, -7.4D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.528770 6 C py 220 7.516389 8 C pz
103 7.275590 4 C py 307 -6.608307 11 C pz
459 5.894114 18 H s 217 5.538132 8 C s
372 -5.293725 14 N s 131 5.072313 5 C px
335 -4.683601 12 C py 133 4.655191 5 C pz
Vector 119 Occ=0.000000D+00 E= 4.336630D-01
MO Center= -2.6D-01, -1.9D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.625563 14 N py 217 7.575888 8 C s
104 -6.905136 4 C pz 131 6.345150 5 C px
219 -6.297347 8 C py 133 6.244562 5 C pz
306 -6.234546 11 C py 430 6.204526 16 O s
401 -6.127966 15 O s 449 -4.594883 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386452D-01
MO Center= 2.5D-01, -3.3D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.081882 5 C py 220 8.132987 8 C pz
217 6.201296 8 C s 449 6.110144 17 H s
162 6.070051 6 C pz 336 -5.567387 12 C pz
160 5.270909 6 C px 161 -5.227339 6 C py
126 -4.976708 5 C s 102 4.836012 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430539D-01
MO Center= -2.4D-01, 3.6D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.900122 12 C py 306 -8.297202 11 C py
219 7.889596 8 C py 46 -5.721811 2 N pz
72 -4.321261 3 O s 45 4.154642 2 N py
329 4.126213 12 C s 275 4.063560 10 C s
104 3.951052 4 C pz 14 3.708528 1 O s
Vector 122 Occ=0.000000D+00 E= 4.452528D-01
MO Center= -1.0D-01, 1.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.489452 6 C pz 132 10.277381 5 C py
131 8.978187 5 C px 219 -8.631805 8 C py
217 7.642768 8 C s 220 7.434821 8 C pz
130 -6.280037 5 C s 305 -5.939745 11 C px
101 -5.796670 4 C s 160 5.741450 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512112D-01
MO Center= -3.6D-02, -3.6D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.336671 4 C pz 220 -8.808721 8 C pz
133 -7.199181 5 C pz 372 -7.197232 14 N s
219 6.993331 8 C py 374 6.807152 14 N py
336 -6.423336 12 C pz 335 5.510211 12 C py
430 5.433578 16 O s 306 -5.224342 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527171D-01
MO Center= -1.1D+00, -1.3D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.427007 10 C s 218 9.148874 8 C px
220 -7.105420 8 C pz 160 -6.821404 6 C px
375 5.738023 14 N pz 305 -5.452311 11 C px
130 4.916908 5 C s 372 -4.732103 14 N s
307 -4.625590 11 C pz 430 4.439849 16 O s
Vector 125 Occ=0.000000D+00 E= 4.585482D-01
MO Center= -1.6D+00, -7.3D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.813499 8 C pz 307 -9.623656 11 C pz
217 7.410944 8 C s 159 7.030626 6 C s
188 -4.877698 7 O s 131 4.631052 5 C px
213 4.173608 8 C s 248 -4.030048 9 O py
499 -4.018339 22 H s 373 -3.965304 14 N px
Vector 126 Occ=0.000000D+00 E= 4.639728D-01
MO Center= -5.5D-01, 5.1D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.873000 8 C pz 43 8.278927 2 N s
307 -8.204202 11 C pz 14 -6.002198 1 O s
162 -5.596591 6 C pz 372 -5.176037 14 N s
102 5.027079 4 C px 104 -4.777852 4 C pz
375 4.279459 14 N pz 335 4.085714 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672591D-01
MO Center= 2.6D-01, -4.2D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.059043 8 C s 103 14.006888 4 C py
219 -12.865742 8 C py 131 12.149120 5 C px
162 10.536597 6 C pz 130 -8.938724 5 C s
220 8.953848 8 C pz 101 -7.972126 4 C s
45 -7.655584 2 N py 159 7.682065 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743469D-01
MO Center= -5.7D-02, -3.8D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.263522 5 C px 43 10.162799 2 N s
162 8.631637 6 C pz 217 7.015955 8 C s
336 -7.047138 12 C pz 72 -5.850871 3 O s
133 5.324577 5 C pz 449 -5.320336 17 H s
219 -4.975921 8 C py 102 -4.861980 4 C px
Vector 129 Occ=0.000000D+00 E= 4.777532D-01
MO Center= -1.9D-01, -3.1D-02, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.747184 8 C pz 131 8.967872 5 C px
217 7.388001 8 C s 372 -7.032698 14 N s
43 6.993260 2 N s 101 -6.405419 4 C s
130 -5.629824 5 C s 375 -5.343042 14 N pz
103 5.210096 4 C py 132 5.020716 5 C py
Vector 130 Occ=0.000000D+00 E= 4.814083D-01
MO Center= 1.2D-01, 4.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 12.734225 8 C pz 104 -11.554285 4 C pz
131 9.765649 5 C px 372 9.344297 14 N s
307 -8.988052 11 C pz 217 8.120207 8 C s
130 -6.900067 5 C s 132 6.743052 5 C py
162 6.746967 6 C pz 160 6.562832 6 C px
Vector 131 Occ=0.000000D+00 E= 4.865651D-01
MO Center= -8.5D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.278651 14 N s 43 7.937691 2 N s
430 -6.059251 16 O s 161 5.660214 6 C py
220 -5.585530 8 C pz 307 5.345623 11 C pz
459 4.273971 18 H s 219 -4.152225 8 C py
335 4.011450 12 C py 218 -3.930685 8 C px
Vector 132 Occ=0.000000D+00 E= 4.928639D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.918818 6 C px 131 14.806603 5 C px
217 13.714625 8 C s 220 12.293015 8 C pz
132 11.947563 5 C py 101 -10.459126 4 C s
133 9.798103 5 C pz 130 -9.576576 5 C s
162 9.609223 6 C pz 334 -9.506325 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992613D-01
MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.681973 14 N s 162 -7.973901 6 C pz
220 -7.944159 8 C pz 218 7.767905 8 C px
188 7.284348 7 O s 217 -7.146367 8 C s
307 6.577882 11 C pz 401 -6.471254 15 O s
430 -6.220738 16 O s 132 -5.904996 5 C py
Vector 134 Occ=0.000000D+00 E= 5.042843D-01
MO Center= 8.9D-03, 4.7D-03, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.050033 14 N s 43 12.955783 2 N s
217 -8.817157 8 C s 103 -8.699570 4 C py
72 -8.086709 3 O s 131 -7.979619 5 C px
160 -7.863077 6 C px 430 -6.884668 16 O s
130 5.965602 5 C s 162 -5.856933 6 C pz
center of mass
--------------
x = -0.11384836 y = -0.08128146 z = 0.03854330
moments of inertia (a.u.)
------------------
4220.274200134319 -835.102571371300 -1138.529002395968
-835.102571371300 4203.210450860061 -245.666653548529
-1138.529002395968 -245.666653548529 2945.745863153828
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.095789 7.874175 7.874175 -15.652560
1 0 1 0 -0.969006 8.992997 8.992997 -18.954999
1 0 0 1 -0.621273 -1.740288 -1.740288 2.859303
2 2 0 0 -83.665282 -416.917008 -416.917008 750.168734
2 1 1 0 -8.187661 -222.035962 -222.035962 435.884263
2 1 0 1 -9.487892 -290.681918 -290.681918 571.875943
2 0 2 0 -73.984145 -443.083719 -443.083719 812.183293
2 0 1 1 3.319588 -70.715423 -70.715423 144.750435
2 0 0 2 -90.486831 -753.166770 -753.166770 1415.846709
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.356258 0.708029 5.735345 -0.000001 0.000014 -0.000015
2 N 3.556305 1.852623 3.869947 -0.000028 -0.000040 0.000003
3 O 4.371568 3.941514 3.233240 0.000016 0.000032 0.000005
4 C 1.557000 0.679376 2.351349 -0.000102 -0.000062 0.000092
5 C 0.588778 -1.625738 3.115094 0.000101 -0.000027 -0.000106
6 C -1.718376 -2.600779 1.891004 0.000121 -0.000006 0.000022
7 O -4.105830 -1.823909 3.232119 -0.000041 0.000026 -0.000044
8 C -1.733378 -1.850274 -0.811605 -0.000112 0.000006 0.000094
9 O -3.092307 -3.363866 -2.442750 0.000009 -0.000019 -0.000047
10 C -1.636025 -5.206060 -3.762470 0.000011 0.000010 0.000000
11 C -0.703381 0.467421 -1.497198 0.000180 0.000005 -0.000032
12 C 0.831345 1.898407 0.127441 -0.000019 -0.000016 0.000014
13 H 1.504770 3.740152 -0.387235 0.000041 0.000011 -0.000018
14 N -1.145837 1.535451 -4.005572 -0.000077 -0.000154 -0.000025
15 O -1.381687 3.846683 -4.177122 -0.000012 0.000155 -0.000014
16 O -1.245080 0.110873 -5.841367 0.000010 0.000028 0.000023
17 H 1.404879 -2.607533 4.700050 -0.000078 0.000062 -0.000016
18 H -1.864929 -4.648695 2.048422 -0.000005 0.000015 0.000031
19 H -4.018911 -0.012777 3.381711 0.000011 -0.000030 0.000035
20 H -2.958747 -6.275824 -4.922402 -0.000004 -0.000012 -0.000001
21 H -0.700083 -6.489948 -2.438168 -0.000016 -0.000006 0.000000
22 H -0.231978 -4.305590 -4.971100 -0.000005 0.000009 -0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.68 |
----------------------------------------
| WALL | 0.01 | 19.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 31 -831.89955805 -5.5D-07 0.00016 0.00002 0.00069 0.00181 4179.6
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 1.23308 -0.00002
2 Stretch 2 3 1.23351 0.00003
3 Stretch 2 4 1.46649 -0.00001
4 Stretch 4 5 1.38340 -0.00007
5 Stretch 4 12 1.39590 0.00001
6 Stretch 5 6 1.47526 -0.00005
7 Stretch 5 17 1.07698 -0.00007
8 Stretch 6 7 1.50626 0.00002
9 Stretch 6 8 1.48430 -0.00002
10 Stretch 6 18 1.08967 -0.00001
11 Stretch 7 19 0.96277 -0.00003
12 Stretch 8 9 1.37975 0.00005
13 Stretch 8 11 1.39030 0.00004
14 Stretch 9 10 1.42545 -0.00001
15 Stretch 10 20 1.08957 0.00001
16 Stretch 10 21 1.09453 -0.00000
17 Stretch 10 22 1.09003 0.00000
18 Stretch 11 12 1.40432 -0.00002
19 Stretch 11 14 1.46156 0.00004
20 Stretch 12 13 1.07286 0.00003
21 Stretch 14 15 1.23275 0.00016
22 Stretch 14 16 1.23077 -0.00004
23 Bend 1 2 3 122.60090 -0.00001
24 Bend 1 2 4 118.58063 0.00000
25 Bend 2 4 5 118.71182 -0.00000
26 Bend 2 4 12 117.69736 -0.00002
27 Bend 3 2 4 118.81846 0.00001
28 Bend 4 5 6 119.11849 0.00002
29 Bend 4 5 17 120.28923 -0.00001
30 Bend 4 12 11 115.21550 -0.00001
31 Bend 4 12 13 122.85061 0.00000
32 Bend 5 4 12 123.49717 0.00002
33 Bend 5 6 7 113.06679 -0.00000
34 Bend 5 6 8 109.50633 0.00001
35 Bend 5 6 18 111.91107 -0.00000
36 Bend 6 5 17 120.33646 -0.00002
37 Bend 6 7 19 105.68578 0.00001
38 Bend 6 8 9 116.75893 0.00002
39 Bend 6 8 11 119.03694 -0.00001
40 Bend 7 6 8 112.11464 -0.00001
41 Bend 7 6 18 100.12075 -0.00001
42 Bend 8 6 18 109.83921 0.00001
43 Bend 8 9 10 114.94384 0.00002
44 Bend 8 11 12 122.86442 -0.00003
45 Bend 8 11 14 121.01855 -0.00000
46 Bend 9 8 11 123.58554 -0.00000
47 Bend 9 10 20 106.50001 0.00000
48 Bend 9 10 21 110.82146 -0.00000
49 Bend 9 10 22 110.91645 -0.00000
50 Bend 11 12 13 121.77093 0.00001
51 Bend 11 14 15 117.82349 -0.00000
52 Bend 11 14 16 119.13224 0.00000
53 Bend 12 11 14 116.11155 0.00003
54 Bend 15 14 16 123.04128 -0.00000
55 Bend 20 10 21 109.20112 -0.00001
56 Bend 20 10 22 109.53986 0.00000
57 Bend 21 10 22 109.79124 0.00001
58 Torsion 1 2 4 5 2.07104 0.00000
59 Torsion 1 2 4 12 -174.53462 0.00000
60 Torsion 2 4 5 6 168.93401 -0.00001
61 Torsion 2 4 5 17 -5.27599 0.00001
62 Torsion 2 4 12 11 167.80417 0.00001
63 Torsion 2 4 12 13 -7.62630 0.00000
64 Torsion 3 2 4 5 -177.94393 0.00000
65 Torsion 3 2 4 12 5.45042 0.00000
66 Torsion 4 5 6 7 -91.21043 0.00001
67 Torsion 4 5 6 8 34.58866 0.00000
68 Torsion 4 5 6 18 156.63225 0.00002
69 Torsion 4 12 11 8 8.78352 -0.00001
70 Torsion 4 12 11 14 -170.37176 -0.00003
71 Torsion 5 4 12 11 -8.62569 0.00001
72 Torsion 5 4 12 13 175.94384 0.00000
73 Torsion 5 6 7 19 53.27073 -0.00001
74 Torsion 5 6 8 9 154.34794 0.00001
75 Torsion 5 6 8 11 -34.34190 0.00002
76 Torsion 6 5 4 12 -14.67023 -0.00001
77 Torsion 6 8 9 10 -96.83119 0.00001
78 Torsion 6 8 11 12 14.15878 -0.00001
79 Torsion 6 8 11 14 -166.72629 0.00001
80 Torsion 7 6 5 17 82.99677 -0.00001
81 Torsion 7 6 8 9 -79.30912 0.00001
82 Torsion 7 6 8 11 92.00104 0.00001
83 Torsion 8 6 5 17 -151.20414 -0.00002
84 Torsion 8 6 7 19 -71.11729 -0.00001
85 Torsion 8 9 10 20 178.48872 -0.00000
86 Torsion 8 9 10 21 59.82783 0.00001
87 Torsion 8 9 10 22 -62.39087 -0.00000
88 Torsion 8 11 12 13 -175.73176 -0.00000
89 Torsion 8 11 14 15 144.13561 -0.00001
90 Torsion 8 11 14 16 -36.47438 -0.00001
91 Torsion 9 8 6 18 31.07159 -0.00000
92 Torsion 9 8 11 12 -175.16071 -0.00000
93 Torsion 9 8 11 14 3.95421 0.00002
94 Torsion 10 9 8 11 92.29248 0.00000
95 Torsion 11 8 6 18 -157.61824 0.00000
96 Torsion 12 4 5 17 171.11977 0.00001
97 Torsion 12 11 14 15 -36.69231 0.00001
98 Torsion 12 11 14 16 142.69770 0.00000
99 Torsion 13 12 11 14 5.11296 -0.00002
100 Torsion 17 5 6 18 -29.16055 -0.00000
101 Torsion 18 6 7 19 172.48130 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.77136E-07
Largest S eigenvalue : 6.11479E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.77D-07 1.54D-06 2.25D-06 5.55D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 3995.8
Time prior to 1st pass: 3995.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995551448 -1.86D+03 1.92D-05 1.89D-05 4005.6
d= 0,ls=0.0,diis 2 -831.8995581634 -3.02D-06 7.73D-06 2.99D-06 4015.3
d= 0,ls=0.0,diis 3 -831.8995563159 1.85D-06 5.45D-06 2.22D-05 4025.1
d= 0,ls=0.0,diis 4 -831.8995584645 -2.15D-06 8.87D-07 2.68D-07 4034.9
d= 0,ls=0.0,diis 5 -831.8995584853 -2.08D-08 4.25D-07 6.12D-08 4044.7
Total DFT energy = -831.899558485274
One electron energy = -3196.966236318764
Coulomb energy = 1442.024393944577
Exchange-Corr. energy = -106.109354848720
Nuclear repulsion energy = 1029.151638737634
Numeric. integr. density = 112.000029011453
Total iterative time = 48.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004208D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107936D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389617 14 N s 422 0.269609 16 O s
393 0.265634 15 O s 368 0.164141 14 N s
426 0.158580 16 O s 397 0.152245 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101853D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390581 2 N s 6 0.267901 1 O s
64 0.267214 3 O s 10 0.157345 1 O s
68 0.156143 3 O s 39 0.150536 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397084D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.438487 9 O s 242 0.276538 9 O s
393 -0.182122 15 O s 422 0.159219 16 O s
Vector 19 Occ=2.000000D+00 E=-9.305153D-01
MO Center= -8.3D-01, 3.2D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.322159 16 O s 393 0.310598 15 O s
238 0.240538 9 O s 426 -0.231335 16 O s
397 0.218816 15 O s 366 0.164986 14 N py
242 0.159595 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264909D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357260 1 O s 64 -0.357753 3 O s
10 0.264333 1 O s 68 -0.264758 3 O s
37 -0.164458 2 N py
Vector 21 Occ=2.000000D+00 E=-8.709930D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503084 7 O s 184 0.347951 7 O s
176 -0.170748 7 O s 151 0.168394 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489802D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251219 11 C s 93 0.241373 4 C s
325 0.212340 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938434D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248517 4 C s 296 -0.242543 11 C s
372 0.157962 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439460D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267315 6 C s 209 0.203638 8 C s
122 0.161274 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000489D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351379 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759260D-01
MO Center= 8.5D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286763 12 C s 364 -0.221106 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361839D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211073 5 C s 209 0.207072 8 C s
267 0.199186 10 C s 35 0.194726 2 N s
238 -0.163771 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008348D-01
MO Center= -4.7D-01, -4.2D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249875 6 C s 325 0.171887 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587528D-01
MO Center= 4.2D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218122 16 O s 422 0.200849 16 O s
364 -0.195702 14 N s 397 0.168866 15 O s
393 0.159341 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449419D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191373 1 O s 68 0.182037 3 O s
6 0.174768 1 O s 64 0.165651 3 O s
35 -0.162157 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170923D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272684 14 N px 361 0.179459 14 N px
220 0.176649 8 C pz 369 0.172459 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087706D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228949 2 N px 38 -0.193967 2 N pz
32 0.150291 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041569D-01
MO Center= -4.4D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142973 9 O pz 240 0.138712 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015698D-01
MO Center= 7.4D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215079 15 O s 366 0.197101 14 N py
395 -0.184264 15 O py 426 0.181745 16 O s
393 -0.178764 15 O s 425 -0.156331 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929554D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224898 1 O s 68 -0.196104 3 O s
6 0.180081 1 O s 9 0.161443 1 O pz
37 0.158087 2 N py 64 -0.155975 3 O s
38 -0.153522 2 N pz 66 -0.153541 3 O py
Vector 36 Occ=2.000000D+00 E=-3.815034D-01
MO Center= 3.0D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188339 4 C s
Vector 37 Occ=2.000000D+00 E=-3.681829D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212072 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552001D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160147 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493890D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192504 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186490D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150320 10 C py
Vector 41 Occ=2.000000D+00 E=-3.078119D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184387 6 C py 181 0.160505 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016006D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.146971 12 C py 123 0.133634 5 C px
209 0.133541 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629181D-01
MO Center= -8.8D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166582 17 H s 125 0.155104 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441621D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243298 9 O px 243 0.213491 9 O px
235 0.167863 9 O px 268 -0.159512 10 C px
477 0.157489 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354232D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178445 7 O py 184 -0.175280 7 O s
457 0.154352 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172097D-01
MO Center= -3.4D-01, 7.0D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144921 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020672D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.225095 15 O px 398 0.203241 15 O px
425 0.177675 16 O pz 423 -0.164023 16 O px
396 0.158297 15 O pz 429 0.156783 16 O pz
390 0.155313 15 O px
Vector 48 Occ=2.000000D+00 E=-1.975010D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244921 16 O px 372 0.237576 14 N s
427 -0.223787 16 O px 394 0.207816 15 O px
398 0.190623 15 O px 307 0.182185 11 C pz
419 -0.168695 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947936D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236914 3 O px 69 0.216614 3 O px
7 -0.201695 1 O px 9 0.184293 1 O pz
11 -0.184248 1 O px 13 0.166222 1 O pz
67 -0.165411 3 O pz 61 0.163000 3 O px
71 -0.150644 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923435D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188458 3 O pz 7 0.182174 1 O px
71 0.180559 3 O pz 11 0.164243 1 O px
43 0.164090 2 N s 65 0.161933 3 O px
396 0.154818 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795220D-01
MO Center= -7.2D-01, 2.3D-01, -1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.235870 16 O py 396 0.226871 15 O pz
400 0.214306 15 O pz 428 0.212363 16 O py
420 0.165263 16 O py 392 0.156805 15 O pz
219 0.150289 8 C py
Vector 52 Occ=2.000000D+00 E=-1.752259D-01
MO Center= -1.1D+00, -5.6D-01, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.176407 8 C py 162 0.172288 6 C pz
183 0.170253 7 O pz 396 0.170473 15 O pz
187 0.159912 7 O pz 400 0.159493 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716084D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261848 1 O py 67 -0.255196 3 O pz
12 0.237595 1 O py 71 -0.234115 3 O pz
4 0.183066 1 O py 131 -0.181982 5 C px
7 0.177682 1 O px 63 -0.177547 3 O pz
11 0.171776 1 O px 65 -0.162786 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441509D-01
MO Center= -1.4D+00, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.254479 7 O pz 187 0.249350 7 O pz
241 -0.198346 9 O pz 245 -0.197555 9 O pz
179 0.177274 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.309123D-01
MO Center= -1.1D-01, -5.3D-02, 9.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180956 11 C px
Vector 56 Occ=2.000000D+00 E=-4.970536D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182639 8 C px 214 0.181768 8 C px
330 -0.182438 12 C px 326 -0.176129 12 C px
219 -0.152034 8 C py
Vector 57 Occ=0.000000D+00 E= 3.323184D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280792 8 C pz 40 -0.246834 2 N px
161 0.230027 6 C py 36 -0.212109 2 N px
42 0.203658 2 N pz 38 0.173802 2 N pz
69 0.164919 3 O px 162 0.164123 6 C pz
11 0.161055 1 O px 41 0.156756 2 N py
Vector 58 Occ=0.000000D+00 E= 3.643376D-02
MO Center= -4.2D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.357494 14 N px 275 0.317674 10 C s
365 0.305512 14 N px 372 -0.258708 14 N s
427 -0.238872 16 O px 398 -0.236202 15 O px
271 0.227954 10 C s 499 -0.216103 22 H s
307 -0.210380 11 C pz 423 -0.210180 16 O px
Vector 59 Occ=0.000000D+00 E= 8.281030D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312213 10 C s 479 -2.062510 20 H s
220 1.753879 8 C pz 489 -1.674225 21 H s
219 1.301862 8 C py 499 -1.289283 22 H s
161 -1.148301 6 C py 459 -1.132588 18 H s
271 0.908454 10 C s 372 -0.850520 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034713D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.816508 17 H s 133 -2.760270 5 C pz
479 -2.410039 20 H s 459 2.285247 18 H s
131 -2.176916 5 C px 275 2.013462 10 C s
102 1.801493 4 C px 161 1.801531 6 C py
217 -1.509298 8 C s 43 -1.400080 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103650D-01
MO Center= -1.3D+00, -3.0D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.007782 13 H s 161 2.819636 6 C py
459 2.413717 18 H s 335 2.341151 12 C py
479 -2.182780 20 H s 489 2.097073 21 H s
469 -1.826466 19 H s 133 -1.260677 5 C pz
449 1.185721 17 H s 131 -1.077958 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165470D-01
MO Center= -3.8D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.391890 10 C s 459 3.749965 18 H s
479 3.464975 20 H s 499 -3.420277 22 H s
219 2.979871 8 C py 335 2.955281 12 C py
352 -2.969462 13 H s 217 -2.493998 8 C s
489 -2.472144 21 H s 103 -1.990188 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281124D-01
MO Center= -4.4D-01, 1.1D-01, 3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.253877 13 H s 335 -3.209354 12 C py
275 2.977155 10 C s 220 2.892742 8 C pz
479 2.595567 20 H s 449 2.528611 17 H s
307 -2.325007 11 C pz 489 -2.336147 21 H s
469 -2.005581 19 H s 333 -1.862186 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300050D-01
MO Center= 6.0D-01, -1.5D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.476126 17 H s 133 -5.268523 5 C pz
459 -4.763207 18 H s 352 -4.472490 13 H s
131 -4.395122 5 C px 161 -4.193254 6 C py
335 3.795276 12 C py 219 2.755697 8 C py
132 2.117337 5 C py 104 1.971974 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377299D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.528807 18 H s 499 3.263546 22 H s
489 -2.689387 21 H s 352 -2.381020 13 H s
161 2.266932 6 C py 335 1.684024 12 C py
278 1.169214 10 C pz 449 -1.077638 17 H s
334 0.898324 12 C px 131 0.866293 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415371D-01
MO Center= -2.6D-01, -8.6D-01, -6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.888249 18 H s 161 3.049850 6 C py
499 2.409885 22 H s 104 -2.271325 4 C pz
307 -1.786250 11 C pz 489 -1.777417 21 H s
479 -1.565836 20 H s 219 -1.496307 8 C py
305 -1.416581 11 C px 372 -1.336372 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473482D-01
MO Center= -1.1D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.935396 18 H s 219 4.795131 8 C py
43 -3.868945 2 N s 275 3.855255 10 C s
217 -3.131428 8 C s 130 3.030502 5 C s
131 -3.035623 5 C px 104 2.979318 4 C pz
277 2.970133 10 C py 372 -2.914136 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630277D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.711462 2 N s 459 -4.688000 18 H s
102 -4.487696 4 C px 104 -4.246093 4 C pz
161 -3.854635 6 C py 307 -3.537907 11 C pz
449 3.522828 17 H s 489 2.892578 21 H s
372 -2.202271 14 N s 499 -2.189610 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800384D-01
MO Center= -2.5D-01, -1.8D+00, 1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.792503 18 H s 449 -3.449594 17 H s
160 3.385720 6 C px 131 3.155273 5 C px
133 2.292974 5 C pz 372 2.122738 14 N s
307 2.087315 11 C pz 103 1.998767 4 C py
499 -1.976465 22 H s 335 -1.860514 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811796D-01
MO Center= 5.1D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.305810 6 C py 372 -3.986250 14 N s
307 -3.570635 11 C pz 479 3.490679 20 H s
489 -3.069001 21 H s 459 2.730551 18 H s
276 2.627860 10 C px 306 2.071399 11 C py
430 2.081065 16 O s 275 1.975798 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870656D-01
MO Center= -9.1D-02, 8.3D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.093069 11 C pz 372 5.937512 14 N s
217 -4.336433 8 C s 459 -4.217736 18 H s
161 -4.079572 6 C py 103 -3.691509 4 C py
352 3.608511 13 H s 304 -3.272911 11 C s
159 -2.895062 6 C s 277 2.664825 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902068D-01
MO Center= -3.2D-01, -1.2D+00, 5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.637408 10 C s 161 -5.627703 6 C py
220 4.973274 8 C pz 459 -4.983527 18 H s
219 3.856638 8 C py 278 2.686874 10 C pz
132 2.494937 5 C py 130 -2.448738 5 C s
306 -2.340555 11 C py 102 -2.187475 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979428D-01
MO Center= -8.0D-01, 5.3D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.874780 2 N s 220 -5.013050 8 C pz
275 -4.539123 10 C s 307 4.184324 11 C pz
372 3.994122 14 N s 103 -2.915833 4 C py
217 -2.923555 8 C s 102 -2.775955 4 C px
72 -2.608071 3 O s 160 -2.553804 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006924D-01
MO Center= -1.1D+00, -8.3D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.252486 8 C pz 489 4.171795 21 H s
162 3.965229 6 C pz 130 -3.618813 5 C s
131 3.501391 5 C px 101 -3.365125 4 C s
372 3.331150 14 N s 103 2.736337 4 C py
277 2.737349 10 C py 217 2.625435 8 C s
Vector 75 Occ=0.000000D+00 E= 2.009147D-01
MO Center= -3.4D-02, -2.4D+00, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.299368 10 C s 161 -7.034229 6 C py
459 -6.503201 18 H s 219 6.072903 8 C py
220 5.162183 8 C pz 43 5.065751 2 N s
102 -3.640499 4 C px 499 -3.616398 22 H s
103 -2.833004 4 C py 217 -2.361424 8 C s
Vector 76 Occ=0.000000D+00 E= 2.098346D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.908912 6 C pz 217 6.676454 8 C s
131 4.508405 5 C px 459 -4.511252 18 H s
275 -4.025023 10 C s 306 -3.694631 11 C py
159 3.589159 6 C s 336 -2.922128 12 C pz
489 2.795500 21 H s 102 -2.715072 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148553D-01
MO Center= -4.9D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.446489 10 C s 372 -6.819342 14 N s
307 -6.523757 11 C pz 161 4.758366 6 C py
220 4.750303 8 C pz 479 -4.715984 20 H s
132 4.141580 5 C py 401 4.083899 15 O s
104 -3.750058 4 C pz 101 -3.722094 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196578D-01
MO Center= -3.3D-02, 4.1D-02, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.107412 10 C s 401 -4.764564 15 O s
372 3.656810 14 N s 334 -3.357975 12 C px
499 -3.352588 22 H s 132 3.282973 5 C py
102 3.033521 4 C px 305 2.941992 11 C px
374 2.733635 14 N py 489 -2.480962 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211105D-01
MO Center= -5.5D-01, -5.6D-01, 4.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.060791 14 N s 43 6.913960 2 N s
307 -6.632887 11 C pz 104 -6.449654 4 C pz
219 5.546196 8 C py 160 5.479859 6 C px
220 4.710207 8 C pz 479 3.523063 20 H s
275 3.476199 10 C s 336 3.324615 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286598D-01
MO Center= 3.2D-01, -7.8D-01, 8.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.880595 8 C py 275 10.570397 10 C s
217 -9.751562 8 C s 131 -7.735053 5 C px
335 7.574897 12 C py 103 -6.636422 4 C py
162 -6.575556 6 C pz 305 6.402845 11 C px
352 -5.432648 13 H s 133 -5.382264 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336730D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.103920 10 C s 217 8.021134 8 C s
132 7.377609 5 C py 220 6.755549 8 C pz
131 6.156246 5 C px 104 -6.039517 4 C pz
219 -5.794590 8 C py 130 -5.421504 5 C s
159 5.122078 6 C s 305 -5.036165 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395981D-01
MO Center= 2.3D-01, 2.9D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.561787 2 N s 220 6.048382 8 C pz
102 -5.910587 4 C px 131 5.663804 5 C px
161 4.150915 6 C py 72 -3.847825 3 O s
101 -3.826806 4 C s 14 -3.654719 1 O s
104 -3.660998 4 C pz 218 3.453795 8 C px
Vector 83 Occ=0.000000D+00 E= 2.413255D-01
MO Center= 6.4D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.440828 12 C py 352 -8.280962 13 H s
43 6.203939 2 N s 218 5.447705 8 C px
275 -3.713716 10 C s 499 3.604816 22 H s
161 3.448172 6 C py 306 -3.344847 11 C py
334 3.270108 12 C px 305 -3.159292 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443080D-01
MO Center= -1.1D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.655804 10 C s 449 6.476994 17 H s
459 -5.790574 18 H s 217 -5.483386 8 C s
161 -4.824297 6 C py 103 -4.387771 4 C py
306 4.122498 11 C py 133 -4.084398 5 C pz
132 3.871954 5 C py 131 -3.804422 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517155D-01
MO Center= -7.7D-01, -7.7D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.960663 6 C pz 160 6.950289 6 C px
130 -6.281864 5 C s 335 -5.495518 12 C py
430 5.152447 16 O s 103 5.039946 4 C py
218 -4.525757 8 C px 219 -4.476189 8 C py
217 4.398230 8 C s 131 4.129136 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525038D-01
MO Center= 1.4D-01, -1.8D+00, 1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.878025 5 C pz 449 -10.016911 17 H s
459 8.715651 18 H s 43 6.768079 2 N s
161 6.534247 6 C py 131 6.206446 5 C px
104 -5.982823 4 C pz 275 5.563703 10 C s
220 3.294701 8 C pz 336 2.744012 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.587414D-01
MO Center= 7.6D-02, -3.7D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.601004 6 C pz 131 10.493764 5 C px
220 9.540928 8 C pz 217 8.860096 8 C s
159 6.670189 6 C s 130 -6.548752 5 C s
104 -6.083990 4 C pz 101 -5.966200 4 C s
459 -5.983301 18 H s 103 5.911277 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678103D-01
MO Center= -3.4D-01, 6.8D-02, 4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.288335 5 C px 305 -9.424738 11 C px
162 7.552149 6 C pz 102 -7.480095 4 C px
132 6.231308 5 C py 372 -5.468002 14 N s
217 5.285954 8 C s 101 -4.550389 4 C s
219 -4.518174 8 C py 130 -4.396208 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682922D-01
MO Center= -4.1D-01, -8.6D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.722025 14 N s 160 7.983268 6 C px
162 7.178098 6 C pz 218 -6.227966 8 C px
130 -6.047149 5 C s 430 -5.728478 16 O s
489 -5.687626 21 H s 459 5.111693 18 H s
217 5.029204 8 C s 161 4.684650 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774617D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.625206 6 C pz 131 7.738005 5 C px
336 -7.751141 12 C pz 217 5.914204 8 C s
307 4.757523 11 C pz 219 -4.704724 8 C py
132 4.396733 5 C py 102 -4.139149 4 C px
352 -4.014027 13 H s 103 3.940713 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828179D-01
MO Center= 2.5D-01, -1.0D+00, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.694658 5 C py 14 6.754564 1 O s
336 -5.962389 12 C pz 45 5.896185 2 N py
334 -5.775392 12 C px 46 -5.353898 2 N pz
162 5.181011 6 C pz 218 -4.912683 8 C px
72 -4.565077 3 O s 160 4.500954 6 C px
Vector 92 Occ=0.000000D+00 E= 2.855575D-01
MO Center= -2.8D-01, -6.1D-02, 4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.733161 14 N s 220 -10.723051 8 C pz
307 9.901515 11 C pz 132 -5.565600 5 C py
159 -5.409163 6 C s 217 -5.104115 8 C s
131 -5.038313 5 C px 72 4.799192 3 O s
45 -4.663303 2 N py 162 -4.202239 6 C pz
Vector 93 Occ=0.000000D+00 E= 2.867457D-01
MO Center= 1.8D-01, 1.1D-02, 4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.358347 5 C px 217 21.379181 8 C s
220 20.173992 8 C pz 132 18.658000 5 C py
104 -18.491068 4 C pz 162 17.977978 6 C pz
160 17.577947 6 C px 307 -17.414646 11 C pz
130 -15.801159 5 C s 101 -15.380383 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912616D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.145408 2 N s 102 -8.959590 4 C px
161 -8.204275 6 C py 219 8.206022 8 C py
372 6.758586 14 N s 306 -5.920777 11 C py
103 -5.680919 4 C py 14 -5.467901 1 O s
459 -5.179963 18 H s 335 5.133088 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957472D-01
MO Center= -2.1D-01, 7.5D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.962906 11 C pz 103 -10.760769 4 C py
161 -8.451815 6 C py 220 -8.191724 8 C pz
372 7.821402 14 N s 217 -7.559696 8 C s
219 7.587155 8 C py 45 6.826299 2 N py
72 -6.753660 3 O s 104 5.939487 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026353D-01
MO Center= 1.7D-02, -6.0D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.837693 2 N s 220 -10.175537 8 C pz
219 -9.090873 8 C py 372 -8.904285 14 N s
102 -8.769095 4 C px 306 7.743085 11 C py
275 -7.518225 10 C s 104 -6.929667 4 C pz
14 -6.763191 1 O s 307 -6.577743 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071034D-01
MO Center= -2.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.745184 5 C px 372 13.314944 14 N s
307 11.753210 11 C pz 162 10.904455 6 C pz
219 -8.422642 8 C py 336 -8.254776 12 C pz
130 -8.145292 5 C s 217 8.005198 8 C s
43 6.819048 2 N s 101 -6.674413 4 C s
Vector 98 Occ=0.000000D+00 E= 3.142957D-01
MO Center= 4.7D-01, -4.6D-01, -9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.403772 8 C py 307 6.880282 11 C pz
372 6.639009 14 N s 161 -5.926603 6 C py
217 -5.628141 8 C s 131 -5.363656 5 C px
306 -5.095213 11 C py 275 4.685728 10 C s
103 -4.592991 4 C py 159 -4.582430 6 C s
Vector 99 Occ=0.000000D+00 E= 3.247361D-01
MO Center= 3.1D-01, 7.7D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.129113 2 N s 104 -6.061504 4 C pz
220 5.808087 8 C pz 372 -5.416412 14 N s
162 4.773033 6 C pz 102 -4.657087 4 C px
307 -4.330782 11 C pz 459 -3.885944 18 H s
97 -3.777138 4 C s 130 -3.554796 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305337D-01
MO Center= -5.1D-01, -5.5D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.701342 10 C s 219 10.801546 8 C py
162 -7.476703 6 C pz 336 7.212978 12 C pz
43 -6.970161 2 N s 307 -6.842273 11 C pz
217 -6.219981 8 C s 160 -5.900828 6 C px
130 5.623594 5 C s 220 5.586832 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.350122D-01
MO Center= 1.7D-01, -5.6D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.886011 8 C s 219 -18.110058 8 C py
103 15.034461 4 C py 43 -13.591676 2 N s
162 13.561420 6 C pz 131 12.324178 5 C px
160 12.046067 6 C px 130 -11.152486 5 C s
372 10.692952 14 N s 161 10.267591 6 C py
Vector 102 Occ=0.000000D+00 E= 3.405458D-01
MO Center= 3.9D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.302866 8 C s 104 10.192442 4 C pz
131 -9.980729 5 C px 372 9.118682 14 N s
162 -8.979072 6 C pz 219 8.650109 8 C py
220 -7.982919 8 C pz 307 7.738090 11 C pz
132 -7.209996 5 C py 160 -6.946780 6 C px
Vector 103 Occ=0.000000D+00 E= 3.455494D-01
MO Center= -5.4D-01, -5.9D-02, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.691018 14 N s 43 7.108750 2 N s
401 -5.666889 15 O s 307 5.277504 11 C pz
304 -3.780988 11 C s 306 -3.645132 11 C py
213 -3.512783 8 C s 159 -3.461911 6 C s
374 3.472115 14 N py 102 -3.058175 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533925D-01
MO Center= -4.1D-01, -3.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.384196 10 C s 220 8.712022 8 C pz
307 -8.173476 11 C pz 104 -7.512778 4 C pz
43 6.375153 2 N s 336 5.629265 12 C pz
133 4.306045 5 C pz 306 3.796687 11 C py
271 3.691190 10 C s 305 -3.482500 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621475D-01
MO Center= -1.2D-01, -4.0D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.711864 8 C pz 275 12.952657 10 C s
131 11.131541 5 C px 307 -10.983726 11 C pz
132 10.104745 5 C py 101 -9.549126 4 C s
130 -8.948506 5 C s 162 8.976606 6 C pz
160 8.891699 6 C px 217 7.947449 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687782D-01
MO Center= -1.5D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.114744 5 C px 217 9.462452 8 C s
372 -7.136044 14 N s 132 6.621947 5 C py
220 6.538825 8 C pz 162 6.422426 6 C pz
101 -6.166885 4 C s 307 -5.962627 11 C pz
103 5.901660 4 C py 305 -5.927586 11 C px
Vector 107 Occ=0.000000D+00 E= 3.723450D-01
MO Center= -2.2D-01, 1.1D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.644884 14 N s 14 -4.077131 1 O s
46 4.036402 2 N pz 336 3.911087 12 C pz
133 3.763133 5 C pz 45 -3.633954 2 N py
104 -3.515441 4 C pz 307 3.520246 11 C pz
132 -3.208828 5 C py 72 3.186033 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792127D-01
MO Center= 2.0D-01, 5.6D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.134494 12 C pz 131 -7.542659 5 C px
217 -7.094469 8 C s 103 -6.176535 4 C py
334 5.914652 12 C px 101 5.222192 4 C s
220 -5.080499 8 C pz 219 4.939520 8 C py
374 4.941272 14 N py 130 4.682464 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812125D-01
MO Center= 5.7D-01, -1.9D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.789178 5 C px 220 13.724294 8 C pz
217 11.667462 8 C s 162 9.941168 6 C pz
132 9.826127 5 C py 306 -8.691182 11 C py
104 -8.639238 4 C pz 160 8.020416 6 C px
161 -8.013015 6 C py 101 -7.733036 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851936D-01
MO Center= -4.9D-01, -2.7D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.956696 5 C px 220 9.490275 8 C pz
130 -9.172466 5 C s 162 8.823654 6 C pz
217 8.688046 8 C s 336 -8.517420 12 C pz
275 -8.262515 10 C s 160 8.210140 6 C px
218 -7.996047 8 C px 132 7.473470 5 C py
Vector 111 Occ=0.000000D+00 E= 3.922229D-01
MO Center= 9.5D-03, -3.8D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.168527 10 C s 217 -7.670796 8 C s
219 7.666695 8 C py 132 -6.877265 5 C py
305 5.640857 11 C px 159 -4.392929 6 C s
307 4.370127 11 C pz 162 -4.330949 6 C pz
131 -3.925188 5 C px 459 3.877927 18 H s
Vector 112 Occ=0.000000D+00 E= 3.940782D-01
MO Center= 2.0D-01, 6.3D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.953386 6 C py 130 8.241430 5 C s
219 8.238401 8 C py 220 -7.972103 8 C pz
104 7.184324 4 C pz 101 6.635246 4 C s
307 5.520363 11 C pz 43 -5.380579 2 N s
162 -5.343411 6 C pz 372 -5.057134 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968360D-01
MO Center= 2.3D-01, 3.8D-01, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.962739 10 C s 220 9.699499 8 C pz
219 8.650143 8 C py 132 5.306473 5 C py
307 -4.813949 11 C pz 335 4.778110 12 C py
306 -4.239040 11 C py 130 -4.100135 5 C s
162 3.791763 6 C pz 305 3.640376 11 C px
Vector 114 Occ=0.000000D+00 E= 4.016274D-01
MO Center= -2.1D-01, -1.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.968540 10 C s 220 10.234853 8 C pz
218 -9.095374 8 C px 335 -8.984642 12 C py
161 -8.204233 6 C py 162 7.820920 6 C pz
130 -7.744165 5 C s 334 -7.736175 12 C px
305 7.136572 11 C px 352 7.161727 13 H s
Vector 115 Occ=0.000000D+00 E= 4.161209D-01
MO Center= -6.5D-01, -2.6D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.766806 11 C pz 220 15.642842 8 C pz
103 12.476384 4 C py 217 11.677326 8 C s
372 -10.045802 14 N s 130 -9.937549 5 C s
104 -9.500867 4 C pz 162 9.422700 6 C pz
101 -8.960560 4 C s 160 8.592670 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180417D-01
MO Center= 2.3D-01, 9.5D-02, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.156995 10 C s 335 5.374405 12 C py
336 -5.133578 12 C pz 133 -4.871251 5 C pz
104 4.842680 4 C pz 305 4.422528 11 C px
352 -4.157502 13 H s 271 3.602427 10 C s
155 3.254731 6 C s 449 3.247975 17 H s
Vector 117 Occ=0.000000D+00 E= 4.225950D-01
MO Center= -2.4D-01, -4.5D-01, 7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.079627 6 C py 459 7.325281 18 H s
307 -7.171479 11 C pz 217 -6.834326 8 C s
305 5.760477 11 C px 14 5.727918 1 O s
45 5.753990 2 N py 306 5.272534 11 C py
46 -4.794178 2 N pz 103 -4.808417 4 C py
Vector 118 Occ=0.000000D+00 E= 4.239533D-01
MO Center= -8.4D-01, -7.6D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.872407 6 C py 220 7.616814 8 C pz
103 7.139676 4 C py 307 -6.850205 11 C pz
459 6.143501 18 H s 372 -5.381170 14 N s
217 5.344573 8 C s 131 4.971334 5 C px
133 4.611083 5 C pz 335 -4.624459 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336710D-01
MO Center= -2.6D-01, -1.9D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.612492 14 N py 217 7.582731 8 C s
104 -6.920515 4 C pz 131 6.360701 5 C px
219 -6.305589 8 C py 133 6.246540 5 C pz
306 -6.233723 11 C py 430 6.189678 16 O s
401 -6.119569 15 O s 449 -4.595097 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386553D-01
MO Center= 2.5D-01, -3.3D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.066665 5 C py 220 8.098181 8 C pz
217 6.204112 8 C s 449 6.107689 17 H s
162 6.065663 6 C pz 336 -5.550148 12 C pz
160 5.254644 6 C px 161 -5.244010 6 C py
126 -4.969757 5 C s 102 4.815232 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430556D-01
MO Center= -2.5D-01, 3.6D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.935429 12 C py 306 -8.292673 11 C py
219 7.933794 8 C py 46 -5.702489 2 N pz
72 -4.312373 3 O s 45 4.161365 2 N py
329 4.133736 12 C s 275 4.059068 10 C s
104 3.984966 4 C pz 14 3.714496 1 O s
Vector 122 Occ=0.000000D+00 E= 4.453109D-01
MO Center= -9.9D-02, 1.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.501207 6 C pz 132 10.295119 5 C py
131 8.951509 5 C px 219 -8.541165 8 C py
217 7.664910 8 C s 220 7.481884 8 C pz
130 -6.286836 5 C s 305 -5.932025 11 C px
101 -5.819319 4 C s 160 5.761913 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512374D-01
MO Center= -3.9D-02, -3.6D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.352030 4 C pz 220 -8.732381 8 C pz
133 -7.182201 5 C pz 372 -7.202430 14 N s
219 7.076160 8 C py 374 6.802190 14 N py
336 -6.449438 12 C pz 335 5.534843 12 C py
430 5.401114 16 O s 306 -5.280811 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527374D-01
MO Center= -1.1D+00, -1.3D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.473811 10 C s 218 9.155043 8 C px
220 -7.204111 8 C pz 160 -6.870919 6 C px
375 5.743330 14 N pz 305 -5.411837 11 C px
130 4.941938 5 C s 372 -4.791504 14 N s
307 -4.589536 11 C pz 430 4.480601 16 O s
Vector 125 Occ=0.000000D+00 E= 4.584852D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.833421 8 C pz 307 -9.600647 11 C pz
217 7.416582 8 C s 159 7.029739 6 C s
188 -4.892733 7 O s 131 4.656944 5 C px
213 4.175721 8 C s 248 -4.011421 9 O py
499 -4.021268 22 H s 373 -3.976434 14 N px
Vector 126 Occ=0.000000D+00 E= 4.639703D-01
MO Center= -5.5D-01, 5.0D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.952791 8 C pz 43 8.255531 2 N s
307 -8.289304 11 C pz 14 -5.982591 1 O s
162 -5.592150 6 C pz 372 -5.196984 14 N s
102 5.051637 4 C px 104 -4.788422 4 C pz
375 4.293692 14 N pz 335 4.105585 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672973D-01
MO Center= 2.6D-01, -4.0D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.985481 8 C s 103 13.970962 4 C py
219 -12.867237 8 C py 131 12.130869 5 C px
162 10.526861 6 C pz 130 -8.898260 5 C s
220 8.855071 8 C pz 101 -7.942636 4 C s
45 -7.621553 2 N py 159 7.613834 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743456D-01
MO Center= -5.2D-02, -3.7D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.299310 5 C px 43 10.209729 2 N s
162 8.634056 6 C pz 217 7.055881 8 C s
336 -7.041146 12 C pz 72 -5.868626 3 O s
133 5.338090 5 C pz 449 -5.316047 17 H s
219 -4.953872 8 C py 102 -4.857247 4 C px
Vector 129 Occ=0.000000D+00 E= 4.777701D-01
MO Center= -1.9D-01, -3.4D-02, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.887739 8 C pz 131 9.077736 5 C px
217 7.477470 8 C s 43 6.998338 2 N s
372 -6.883896 14 N s 101 -6.480340 4 C s
130 -5.710299 5 C s 375 -5.321363 14 N pz
103 5.266141 4 C py 132 5.091341 5 C py
Vector 130 Occ=0.000000D+00 E= 4.814643D-01
MO Center= 1.1D-01, 4.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.610188 8 C pz 104 11.498925 4 C pz
131 -9.646673 5 C px 372 -9.436423 14 N s
307 8.954956 11 C pz 217 -8.033113 8 C s
130 6.855046 5 C s 162 -6.719542 6 C pz
132 -6.675372 5 C py 160 -6.549040 6 C px
Vector 131 Occ=0.000000D+00 E= 4.865917D-01
MO Center= -8.6D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.269372 14 N s 43 7.939893 2 N s
430 -6.053131 16 O s 161 5.666194 6 C py
220 -5.601263 8 C pz 307 5.346146 11 C pz
459 4.285150 18 H s 219 -4.151534 8 C py
335 4.003728 12 C py 218 -3.938585 8 C px
Vector 132 Occ=0.000000D+00 E= 4.928560D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.944754 6 C px 131 14.837454 5 C px
217 13.742291 8 C s 220 12.344120 8 C pz
132 11.963476 5 C py 101 -10.490378 4 C s
133 9.774131 5 C pz 130 -9.598746 5 C s
162 9.627926 6 C pz 334 -9.513717 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992972D-01
MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.678781 14 N s 162 -7.941146 6 C pz
220 -7.943453 8 C pz 218 7.763744 8 C px
188 7.273533 7 O s 217 -7.126515 8 C s
307 6.555222 11 C pz 401 -6.470107 15 O s
430 -6.215573 16 O s 132 -5.876385 5 C py
Vector 134 Occ=0.000000D+00 E= 5.043016D-01
MO Center= 9.1D-03, 3.7D-03, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.000643 14 N s 43 12.910873 2 N s
103 -8.642279 4 C py 217 -8.674514 8 C s
72 -8.093309 3 O s 131 -7.851014 5 C px
160 -7.735399 6 C px 430 -6.843892 16 O s
130 5.862779 5 C s 162 -5.752837 6 C pz
center of mass
--------------
x = -0.11396468 y = -0.08167352 z = 0.03849830
moments of inertia (a.u.)
------------------
4218.836075382476 -834.835230871844 -1138.144019978132
-834.835230871844 4203.206243822079 -245.228301653281
-1138.144019978132 -245.228301653281 2946.081850372642
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.094517 7.879012 7.879012 -15.663507
1 0 1 0 -0.966955 9.013701 9.013701 -18.994357
1 0 0 1 -0.621679 -1.738100 -1.738100 2.854521
2 2 0 0 -83.676240 -417.141428 -417.141428 750.606616
2 1 1 0 -8.189648 -221.958263 -221.958263 435.726878
2 1 0 1 -9.494008 -290.577247 -290.577247 571.660486
2 0 2 0 -73.976113 -442.934092 -442.934092 811.892070
2 0 1 1 3.322048 -70.600668 -70.600668 144.523385
2 0 0 2 -90.489188 -752.946905 -752.946905 1415.404622
Line search:
step= 1.00 grad=-6.6D-07 hess= 2.2D-07 energy= -831.899558 mode=accept
new step= 1.00 predicted energy= -831.899558
--------
Step 32
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30642720 0.37352487 3.03387313
2 N 7.0000 1.88256489 0.97963920 2.04704845
3 O 8.0000 2.31415858 2.08481665 1.70997808
4 C 6.0000 0.82378492 0.35929902 1.24413548
5 C 6.0000 0.31081626 -0.86025026 1.64872805
6 C 6.0000 -0.91061381 -1.37580672 1.00121517
7 O 8.0000 -2.17352157 -0.96422913 1.71076553
8 C 6.0000 -0.91796360 -0.97919178 -0.42915789
9 O 8.0000 -1.63634573 -1.78094378 -1.29211779
10 C 6.0000 -0.86443930 -2.75458278 -1.99101956
11 C 6.0000 -0.37308815 0.24727311 -0.79202433
12 C 6.0000 0.43927843 1.00445228 0.06752651
13 H 1.0000 0.79536487 1.97898984 -0.20513251
14 N 7.0000 -0.60661513 0.81240732 -2.11943379
15 O 8.0000 -0.73050667 2.03537389 -2.21040485
16 O 8.0000 -0.65970258 0.05837123 -3.09076237
17 H 1.0000 0.74323820 -1.38021959 2.48709702
18 H 1.0000 -0.98825374 -2.45954634 1.08435863
19 H 1.0000 -2.12731968 -0.00579777 1.78969243
20 H 1.0000 -1.56378193 -3.32120908 -2.60499927
21 H 1.0000 -0.36827104 -3.43355228 -1.29044865
22 H 1.0000 -0.12211926 -2.27683923 -2.63039695
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.1516387376
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.6635074858 -18.9943574975 2.8545214315
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.77136E-07
Largest S eigenvalue : 6.11479E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.77D-07 1.54D-06 2.25D-06 5.55D-06 6.11D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4045.2
Time prior to 1st pass: 4045.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995584900 -1.86D+03 5.74D-07 1.90D-08 4055.0
d= 0,ls=0.0,diis 2 -831.8995584825 7.51D-09 1.47D-06 7.81D-08 4064.7
Total DFT energy = -831.899558482531
One electron energy = -3196.965990230538
Coulomb energy = 1442.024102070653
Exchange-Corr. energy = -106.109309060280
Nuclear repulsion energy = 1029.151638737634
Numeric. integr. density = 112.000029011683
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004203D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107951D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389623 14 N s 422 0.269622 16 O s
393 0.265613 15 O s 368 0.164144 14 N s
426 0.158589 16 O s 397 0.152230 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101838D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390577 2 N s 6 0.267928 1 O s
64 0.267191 3 O s 10 0.157365 1 O s
68 0.156127 3 O s 39 0.150535 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397395D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.438782 9 O s 242 0.276733 9 O s
393 -0.181753 15 O s 422 0.158828 16 O s
Vector 19 Occ=2.000000D+00 E=-9.305327D-01
MO Center= -8.3D-01, 3.3D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.322342 16 O s 393 0.310818 15 O s
238 0.240018 9 O s 426 -0.231451 16 O s
397 0.218965 15 O s 366 0.165102 14 N py
242 0.159266 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264779D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357255 1 O s 64 -0.357762 3 O s
10 0.264331 1 O s 68 -0.264763 3 O s
37 -0.164457 2 N py
Vector 21 Occ=2.000000D+00 E=-8.709949D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503087 7 O s 184 0.347954 7 O s
176 -0.170749 7 O s 151 0.168396 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489794D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251312 11 C s 93 0.241276 4 C s
325 0.212330 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938427D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248595 4 C s 296 -0.242457 11 C s
372 0.157946 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439507D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267284 6 C s 209 0.203707 8 C s
122 0.161182 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000574D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351368 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759251D-01
MO Center= 8.5D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286768 12 C s 364 -0.221101 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361853D-01
MO Center= 3.8D-02, -7.2D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211067 5 C s 209 0.207117 8 C s
267 0.199173 10 C s 35 0.194728 2 N s
238 -0.163775 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008388D-01
MO Center= -4.7D-01, -4.2D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249884 6 C s 325 0.171884 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587567D-01
MO Center= 4.1D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218188 16 O s 422 0.200905 16 O s
364 -0.195737 14 N s 397 0.168895 15 O s
393 0.159372 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449394D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191444 1 O s 68 0.182016 3 O s
6 0.174832 1 O s 64 0.165636 3 O s
35 -0.162202 2 N s
Vector 31 Occ=2.000000D+00 E=-4.171058D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272697 14 N px 361 0.179467 14 N px
220 0.176669 8 C pz 369 0.172465 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087564D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228908 2 N px 38 -0.193979 2 N pz
32 0.150264 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041719D-01
MO Center= -4.4D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142932 9 O pz 240 0.138674 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015718D-01
MO Center= 6.3D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215150 15 O s 366 0.197172 14 N py
395 -0.184306 15 O py 426 0.181775 16 O s
393 -0.178821 15 O s 425 -0.156384 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929511D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224902 1 O s 68 -0.196279 3 O s
6 0.180082 1 O s 9 0.161468 1 O pz
37 0.158213 2 N py 64 -0.156132 3 O s
38 -0.153504 2 N pz 66 -0.153665 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814979D-01
MO Center= 3.0D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188303 4 C s
Vector 37 Occ=2.000000D+00 E=-3.681903D-01
MO Center= -1.2D+00, -7.8D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212023 7 O py
Vector 38 Occ=2.000000D+00 E=-3.552067D-01
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160238 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494032D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192503 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186547D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150305 10 C py
Vector 41 Occ=2.000000D+00 E=-3.078137D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184412 6 C py 181 0.160498 7 O px
Vector 42 Occ=2.000000D+00 E=-3.016003D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.146936 12 C py 123 0.133669 5 C px
209 0.133544 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629086D-01
MO Center= -8.8D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166596 17 H s 125 0.155096 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441817D-01
MO Center= -1.2D+00, -1.8D+00, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243280 9 O px 243 0.213475 9 O px
235 0.167850 9 O px 268 -0.159510 10 C px
477 0.157481 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354221D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178443 7 O py 184 -0.175270 7 O s
457 0.154363 18 H s
Vector 46 Occ=2.000000D+00 E=-2.172098D-01
MO Center= -3.4D-01, 7.0D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144909 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020759D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.225049 15 O px 398 0.203197 15 O px
425 0.177726 16 O pz 423 -0.163957 16 O px
396 0.158302 15 O pz 429 0.156833 16 O pz
390 0.155281 15 O px
Vector 48 Occ=2.000000D+00 E=-1.975065D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244985 16 O px 372 0.237691 14 N s
427 -0.223847 16 O px 394 0.207876 15 O px
398 0.190678 15 O px 307 0.182313 11 C pz
419 -0.168739 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947831D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236924 3 O px 69 0.216624 3 O px
7 -0.201670 1 O px 9 0.184308 1 O pz
11 -0.184225 1 O px 13 0.166235 1 O pz
67 -0.165395 3 O pz 61 0.163007 3 O px
71 -0.150628 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923343D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188401 3 O pz 7 0.182397 1 O px
71 0.180513 3 O pz 11 0.164450 1 O px
43 0.164145 2 N s 65 0.161883 3 O px
396 0.154632 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795290D-01
MO Center= -7.2D-01, 2.3D-01, -1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.235691 16 O py 396 0.226667 15 O pz
400 0.214116 15 O pz 428 0.212202 16 O py
420 0.165138 16 O py 392 0.156663 15 O pz
219 0.150451 8 C py
Vector 52 Occ=2.000000D+00 E=-1.752373D-01
MO Center= -1.1D+00, -5.6D-01, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.176158 8 C py 162 0.172064 6 C pz
396 0.170856 15 O pz 183 0.169970 7 O pz
187 0.159643 7 O pz 400 0.159855 15 O pz
Vector 53 Occ=2.000000D+00 E=-1.716003D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261798 1 O py 67 -0.255305 3 O pz
12 0.237541 1 O py 71 -0.234221 3 O pz
4 0.183032 1 O py 131 -0.182059 5 C px
7 0.177566 1 O px 63 -0.177623 3 O pz
11 0.171668 1 O px 65 -0.162904 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441639D-01
MO Center= -1.4D+00, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.254537 7 O pz 187 0.249403 7 O pz
241 -0.198271 9 O pz 245 -0.197480 9 O pz
179 0.177314 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.309145D-01
MO Center= -1.1D-01, -5.3D-02, 9.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.180935 11 C px
Vector 56 Occ=2.000000D+00 E=-4.970457D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182654 8 C px 214 0.181790 8 C px
330 -0.182436 12 C px 326 -0.176134 12 C px
219 -0.152032 8 C py
Vector 57 Occ=0.000000D+00 E= 3.324059D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.281056 8 C pz 40 -0.246680 2 N px
161 0.229926 6 C py 36 -0.211970 2 N px
42 0.203520 2 N pz 38 0.173685 2 N pz
69 0.164813 3 O px 162 0.164156 6 C pz
11 0.160957 1 O px 41 0.156668 2 N py
Vector 58 Occ=0.000000D+00 E= 3.642396D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.357162 14 N px 275 0.317669 10 C s
365 0.305237 14 N px 372 -0.258842 14 N s
427 -0.238650 16 O px 398 -0.236010 15 O px
271 0.227888 10 C s 499 -0.215876 22 H s
307 -0.210710 11 C pz 423 -0.209988 16 O px
Vector 59 Occ=0.000000D+00 E= 8.280754D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312162 10 C s 479 -2.062682 20 H s
220 1.753739 8 C pz 489 -1.674109 21 H s
219 1.301820 8 C py 499 -1.289298 22 H s
161 -1.148120 6 C py 459 -1.132404 18 H s
271 0.908481 10 C s 372 -0.850560 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034726D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.816181 17 H s 133 -2.760122 5 C pz
479 -2.410391 20 H s 459 2.285875 18 H s
131 -2.176815 5 C px 275 2.012581 10 C s
102 1.801439 4 C px 161 1.802176 6 C py
217 -1.509131 8 C s 43 -1.399900 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103648D-01
MO Center= -1.3D+00, -3.0D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.007098 13 H s 161 2.819169 6 C py
459 2.412774 18 H s 335 2.340463 12 C py
479 -2.183177 20 H s 489 2.097675 21 H s
469 -1.826548 19 H s 133 -1.260102 5 C pz
449 1.184894 17 H s 131 -1.077279 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165445D-01
MO Center= -3.8D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.392205 10 C s 459 3.750591 18 H s
479 3.464679 20 H s 499 -3.420660 22 H s
219 2.979770 8 C py 335 2.955009 12 C py
352 -2.969156 13 H s 217 -2.494133 8 C s
489 -2.471589 21 H s 103 -1.989992 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281131D-01
MO Center= -4.4D-01, 1.1D-01, 3.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.253665 13 H s 335 -3.209308 12 C py
275 2.976837 10 C s 220 2.892739 8 C pz
479 2.594913 20 H s 449 2.529281 17 H s
307 -2.325044 11 C pz 489 -2.335928 21 H s
469 -2.005667 19 H s 333 -1.862152 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300057D-01
MO Center= 6.0D-01, -1.5D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.476314 17 H s 133 -5.268680 5 C pz
459 -4.762268 18 H s 352 -4.472878 13 H s
131 -4.395315 5 C px 161 -4.192712 6 C py
335 3.795729 12 C py 219 2.755745 8 C py
132 2.117338 5 C py 104 1.971918 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377260D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.526437 18 H s 499 3.262419 22 H s
489 -2.688085 21 H s 352 -2.381481 13 H s
161 2.265134 6 C py 335 1.684732 12 C py
278 1.169056 10 C pz 449 -1.076774 17 H s
334 0.898093 12 C px 131 0.865340 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415327D-01
MO Center= -2.6D-01, -8.6D-01, -6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.888552 18 H s 161 3.050031 6 C py
499 2.410914 22 H s 104 -2.270586 4 C pz
307 -1.786262 11 C pz 489 -1.777572 21 H s
479 -1.565813 20 H s 219 -1.494761 8 C py
305 -1.415967 11 C px 372 -1.336695 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473459D-01
MO Center= -1.1D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.938126 18 H s 219 4.795506 8 C py
43 -3.868472 2 N s 275 3.854001 10 C s
217 -3.131260 8 C s 130 3.030420 5 C s
131 -3.036012 5 C px 104 2.979712 4 C pz
277 2.970049 10 C py 372 -2.913547 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630286D-01
MO Center= 3.4D-01, 1.1D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.711991 2 N s 459 -4.686912 18 H s
102 -4.487672 4 C px 104 -4.246478 4 C pz
161 -3.853886 6 C py 307 -3.537996 11 C pz
449 3.522517 17 H s 489 2.892634 21 H s
372 -2.202145 14 N s 499 -2.189485 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800385D-01
MO Center= -2.5D-01, -1.8D+00, 1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.791450 18 H s 449 -3.449896 17 H s
160 3.385919 6 C px 131 3.155329 5 C px
133 2.293152 5 C pz 372 2.124579 14 N s
307 2.088566 11 C pz 103 1.998301 4 C py
499 -1.976658 22 H s 335 -1.860212 12 C py
Vector 70 Occ=0.000000D+00 E= 1.811787D-01
MO Center= 5.1D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.305910 6 C py 372 -3.987192 14 N s
307 -3.571483 11 C pz 479 3.491368 20 H s
489 -3.069928 21 H s 459 2.731540 18 H s
276 2.628422 10 C px 306 2.071517 11 C py
430 2.081548 16 O s 275 1.976469 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870654D-01
MO Center= -9.1D-02, 8.3D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.093079 11 C pz 372 5.937312 14 N s
217 -4.336342 8 C s 459 -4.219745 18 H s
161 -4.080720 6 C py 103 -3.692248 4 C py
352 3.609535 13 H s 304 -3.273391 11 C s
159 -2.895054 6 C s 277 2.663951 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902057D-01
MO Center= -3.2D-01, -1.2D+00, 5.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.638160 10 C s 161 -5.626747 6 C py
220 4.974991 8 C pz 459 -4.981845 18 H s
219 3.855819 8 C py 278 2.686189 10 C pz
132 2.495830 5 C py 130 -2.449550 5 C s
306 -2.339893 11 C py 102 -2.187351 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979446D-01
MO Center= -8.0D-01, 5.3D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.872560 2 N s 220 -5.015239 8 C pz
275 -4.542739 10 C s 307 4.185228 11 C pz
372 3.994145 14 N s 103 -2.914976 4 C py
217 -2.922909 8 C s 102 -2.775583 4 C px
72 -2.607181 3 O s 160 -2.553661 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006885D-01
MO Center= -1.1D+00, -8.3D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.273586 8 C pz 489 4.164317 21 H s
162 3.959285 6 C pz 130 -3.609558 5 C s
131 3.507199 5 C px 101 -3.360031 4 C s
372 3.328951 14 N s 277 2.747813 10 C py
103 2.721891 4 C py 217 2.611990 8 C s
Vector 75 Occ=0.000000D+00 E= 2.009135D-01
MO Center= -3.3D-02, -2.4D+00, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.303649 10 C s 161 -7.041256 6 C py
459 -6.502511 18 H s 219 6.074347 8 C py
220 5.128079 8 C pz 43 5.072811 2 N s
102 -3.645008 4 C px 499 -3.611562 22 H s
103 -2.847313 4 C py 217 -2.376470 8 C s
Vector 76 Occ=0.000000D+00 E= 2.098364D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.910425 6 C pz 217 6.677849 8 C s
131 4.509980 5 C px 459 -4.512261 18 H s
275 -4.022653 10 C s 306 -3.695581 11 C py
159 3.590084 6 C s 336 -2.923188 12 C pz
489 2.795315 21 H s 102 -2.715263 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148528D-01
MO Center= -4.9D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.444061 10 C s 372 -6.818321 14 N s
307 -6.523487 11 C pz 161 4.760512 6 C py
220 4.750320 8 C pz 479 -4.716565 20 H s
132 4.141120 5 C py 401 4.083254 15 O s
104 -3.750120 4 C pz 101 -3.723068 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196579D-01
MO Center= -3.4D-02, 4.2D-02, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.107000 10 C s 401 -4.764234 15 O s
372 3.654534 14 N s 334 -3.357578 12 C px
499 -3.352243 22 H s 132 3.282779 5 C py
102 3.033418 4 C px 305 2.941843 11 C px
374 2.734049 14 N py 489 -2.482203 21 H s
Vector 79 Occ=0.000000D+00 E= 2.211109D-01
MO Center= -5.5D-01, -5.6D-01, 4.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -7.062170 14 N s 43 6.917008 2 N s
307 -6.632312 11 C pz 104 -6.451156 4 C pz
219 5.546557 8 C py 160 5.479164 6 C px
220 4.710242 8 C pz 479 3.522474 20 H s
275 3.473631 10 C s 336 3.324450 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286594D-01
MO Center= 3.2D-01, -7.8D-01, 8.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.882151 8 C py 275 10.574847 10 C s
217 -9.754356 8 C s 131 -7.737745 5 C px
335 7.574149 12 C py 103 -6.637142 4 C py
162 -6.576694 6 C pz 305 6.405174 11 C px
352 -5.431674 13 H s 133 -5.383633 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336716D-01
MO Center= 2.1D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.099436 10 C s 217 8.017381 8 C s
132 7.376172 5 C py 220 6.756941 8 C pz
131 6.154398 5 C px 104 -6.038158 4 C pz
219 -5.790071 8 C py 130 -5.420356 5 C s
159 5.120658 6 C s 305 -5.033795 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395973D-01
MO Center= 2.3D-01, 2.9D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.563140 2 N s 220 6.043295 8 C pz
102 -5.910380 4 C px 131 5.660071 5 C px
161 4.152964 6 C py 72 -3.848927 3 O s
101 -3.823074 4 C s 14 -3.654725 1 O s
104 -3.657948 4 C pz 218 3.455464 8 C px
Vector 83 Occ=0.000000D+00 E= 2.413259D-01
MO Center= 6.4D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.441452 12 C py 352 -8.281846 13 H s
43 6.200371 2 N s 218 5.445633 8 C px
275 -3.716750 10 C s 499 3.605673 22 H s
161 3.447775 6 C py 306 -3.346451 11 C py
334 3.269940 12 C px 305 -3.157386 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443079D-01
MO Center= -1.1D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.652988 10 C s 449 6.474571 17 H s
459 -5.788056 18 H s 217 -5.478667 8 C s
161 -4.820241 6 C py 103 -4.386405 4 C py
306 4.120929 11 C py 133 -4.081531 5 C pz
132 3.873322 5 C py 131 -3.799189 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517134D-01
MO Center= -7.6D-01, -7.7D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.964460 6 C pz 160 6.949594 6 C px
130 -6.284488 5 C s 335 -5.496950 12 C py
430 5.151945 16 O s 103 5.043068 4 C py
218 -4.525593 8 C px 219 -4.477513 8 C py
217 4.401599 8 C s 131 4.128294 5 C px
Vector 86 Occ=0.000000D+00 E= 2.525050D-01
MO Center= 1.4D-01, -1.8D+00, 1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.879356 5 C pz 449 -10.019919 17 H s
459 8.716023 18 H s 43 6.768992 2 N s
161 6.536644 6 C py 131 6.212592 5 C px
104 -5.984534 4 C pz 275 5.561042 10 C s
220 3.295386 8 C pz 336 2.740678 12 C pz
Vector 87 Occ=0.000000D+00 E= 2.587428D-01
MO Center= 7.5D-02, -3.7D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.601062 6 C pz 131 10.493784 5 C px
220 9.539433 8 C pz 217 8.860324 8 C s
159 6.670536 6 C s 130 -6.548200 5 C s
104 -6.082919 4 C pz 101 -5.965708 4 C s
459 -5.984727 18 H s 103 5.911002 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678102D-01
MO Center= -3.4D-01, 6.8D-02, 4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.283470 5 C px 305 -9.424795 11 C px
162 7.544234 6 C pz 102 -7.481057 4 C px
132 6.227021 5 C py 372 -5.471361 14 N s
217 5.280072 8 C s 101 -4.545931 4 C s
219 -4.514717 8 C py 130 -4.390508 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682907D-01
MO Center= -4.1D-01, -8.6D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.718737 14 N s 160 7.986555 6 C px
162 7.185857 6 C pz 218 -6.226667 8 C px
130 -6.052328 5 C s 430 -5.728436 16 O s
489 -5.688737 21 H s 459 5.112562 18 H s
217 5.035246 8 C s 161 4.684507 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774570D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.623001 6 C pz 131 7.734868 5 C px
336 -7.749454 12 C pz 217 5.912050 8 C s
307 4.758931 11 C pz 219 -4.702849 8 C py
132 4.394513 5 C py 102 -4.139163 4 C px
352 -4.015089 13 H s 103 3.940329 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828144D-01
MO Center= 2.5D-01, -1.0D+00, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.686321 5 C py 14 6.752279 1 O s
336 -5.961442 12 C pz 45 5.894113 2 N py
334 -5.769607 12 C px 46 -5.352416 2 N pz
162 5.174158 6 C pz 218 -4.907337 8 C px
72 -4.563490 3 O s 160 4.492700 6 C px
Vector 92 Occ=0.000000D+00 E= 2.855575D-01
MO Center= -2.7D-01, -6.2D-02, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.744509 14 N s 220 -10.740857 8 C pz
307 9.917151 11 C pz 132 -5.580910 5 C py
159 -5.420031 6 C s 217 -5.126235 8 C s
131 -5.058911 5 C px 72 4.800587 3 O s
45 -4.664602 2 N py 162 -4.221872 6 C pz
Vector 93 Occ=0.000000D+00 E= 2.867462D-01
MO Center= 1.8D-01, 1.2D-02, 4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.355271 5 C px 217 21.375794 8 C s
220 20.165382 8 C pz 132 18.657099 5 C py
104 -18.488146 4 C pz 162 17.975815 6 C pz
160 17.576199 6 C px 307 -17.405924 11 C pz
130 -15.800703 5 C s 101 -15.377954 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912674D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.143847 2 N s 102 -8.958604 4 C px
161 -8.197861 6 C py 219 8.205837 8 C py
372 6.745774 14 N s 306 -5.919402 11 C py
103 -5.676726 4 C py 14 -5.470651 1 O s
459 -5.177190 18 H s 335 5.132992 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957443D-01
MO Center= -2.1D-01, 7.5D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.963886 11 C pz 103 -10.764900 4 C py
161 -8.456402 6 C py 220 -8.190861 8 C pz
372 7.823965 14 N s 217 -7.562239 8 C s
219 7.594013 8 C py 45 6.826989 2 N py
72 -6.755124 3 O s 104 5.940648 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026345D-01
MO Center= 1.7D-02, -6.0D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.839222 2 N s 220 -10.177601 8 C pz
219 -9.092743 8 C py 372 -8.901121 14 N s
102 -8.769817 4 C px 306 7.742615 11 C py
275 -7.519890 10 C s 104 -6.929205 4 C pz
14 -6.762802 1 O s 307 -6.573753 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071012D-01
MO Center= -2.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.745233 5 C px 372 13.316296 14 N s
307 11.755172 11 C pz 162 10.903258 6 C pz
219 -8.417794 8 C py 336 -8.255369 12 C pz
130 -8.144397 5 C s 217 8.003410 8 C s
43 6.820759 2 N s 101 -6.673733 4 C s
Vector 98 Occ=0.000000D+00 E= 3.142957D-01
MO Center= 4.7D-01, -4.6D-01, -9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.402787 8 C py 307 6.879304 11 C pz
372 6.639004 14 N s 161 -5.924958 6 C py
217 -5.628079 8 C s 131 -5.364148 5 C px
306 -5.094835 11 C py 275 4.684957 10 C s
103 -4.591654 4 C py 159 -4.582523 6 C s
Vector 99 Occ=0.000000D+00 E= 3.247385D-01
MO Center= 3.1D-01, 7.7D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.126020 2 N s 104 -6.063308 4 C pz
220 5.811034 8 C pz 372 -5.418604 14 N s
162 4.774963 6 C pz 102 -4.656122 4 C px
307 -4.333559 11 C pz 459 -3.885954 18 H s
97 -3.776456 4 C s 130 -3.556419 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305335D-01
MO Center= -5.1D-01, -5.6D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.702810 10 C s 219 10.807167 8 C py
162 -7.482685 6 C pz 336 7.216474 12 C pz
43 -6.966865 2 N s 307 -6.845193 11 C pz
217 -6.226978 8 C s 160 -5.905275 6 C px
130 5.628152 5 C s 220 5.583659 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.350123D-01
MO Center= 1.7D-01, -5.6D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.883799 8 C s 219 -18.106800 8 C py
103 15.034689 4 C py 43 -13.593328 2 N s
162 13.558740 6 C pz 131 12.322973 5 C px
160 12.043203 6 C px 130 -11.151798 5 C s
372 10.697410 14 N s 220 10.320440 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.405446D-01
MO Center= 3.9D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.303751 8 C s 104 10.188387 4 C pz
131 -9.980013 5 C px 372 9.120856 14 N s
162 -8.978742 6 C pz 219 8.650189 8 C py
220 -7.979637 8 C pz 307 7.736063 11 C pz
132 -7.209109 5 C py 160 -6.946533 6 C px
Vector 103 Occ=0.000000D+00 E= 3.455453D-01
MO Center= -5.3D-01, -5.9D-02, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.687435 14 N s 43 7.112116 2 N s
401 -5.667213 15 O s 307 5.277638 11 C pz
304 -3.781348 11 C s 306 -3.645093 11 C py
213 -3.513218 8 C s 159 -3.463082 6 C s
374 3.473555 14 N py 102 -3.060446 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533891D-01
MO Center= -4.1D-01, -3.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.386543 10 C s 220 8.716863 8 C pz
307 -8.175429 11 C pz 104 -7.515819 4 C pz
43 6.379393 2 N s 336 5.629217 12 C pz
133 4.305805 5 C pz 306 3.795326 11 C py
271 3.690634 10 C s 305 -3.481566 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621440D-01
MO Center= -1.2D-01, -4.0D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.712264 8 C pz 275 12.949792 10 C s
131 11.133745 5 C px 307 -10.984054 11 C pz
132 10.106108 5 C py 101 -9.550224 4 C s
130 -8.950113 5 C s 162 8.979263 6 C pz
160 8.893094 6 C px 217 7.949750 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687762D-01
MO Center= -1.5D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.113378 5 C px 217 9.461377 8 C s
372 -7.134809 14 N s 132 6.620345 5 C py
220 6.537203 8 C pz 162 6.421443 6 C pz
101 -6.166431 4 C s 307 -5.962600 11 C pz
103 5.901941 4 C py 305 -5.928438 11 C px
Vector 107 Occ=0.000000D+00 E= 3.723432D-01
MO Center= -2.2D-01, 1.1D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.643680 14 N s 14 -4.077490 1 O s
46 4.037152 2 N pz 336 3.914037 12 C pz
133 3.764521 5 C pz 45 -3.633755 2 N py
104 -3.519688 4 C pz 307 3.515693 11 C pz
132 -3.205229 5 C py 72 3.185792 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792117D-01
MO Center= 2.0D-01, 5.7D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.135339 12 C pz 131 -7.526473 5 C px
217 -7.082395 8 C s 103 -6.173234 4 C py
334 5.914769 12 C px 101 5.216164 4 C s
220 -5.069156 8 C pz 219 4.943646 8 C py
374 4.947125 14 N py 130 4.677515 5 C s
Vector 109 Occ=0.000000D+00 E= 3.812133D-01
MO Center= 5.7D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.803141 5 C px 220 13.734749 8 C pz
217 11.682014 8 C s 162 9.951283 6 C pz
132 9.831307 5 C py 306 -8.694174 11 C py
104 -8.638254 4 C pz 160 8.026427 6 C px
161 -8.011859 6 C py 101 -7.742900 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851910D-01
MO Center= -4.9D-01, -2.7D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.949299 5 C px 220 9.482592 8 C pz
130 -9.168391 5 C s 162 8.818838 6 C pz
217 8.682666 8 C s 336 -8.515385 12 C pz
275 -8.265992 10 C s 160 8.206006 6 C px
218 -7.993303 8 C px 132 7.469497 5 C py
Vector 111 Occ=0.000000D+00 E= 3.922236D-01
MO Center= 8.9D-03, -3.8D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.178498 10 C s 217 -7.668285 8 C s
219 7.673335 8 C py 132 -6.870993 5 C py
305 5.646715 11 C px 159 -4.390890 6 C s
307 4.371203 11 C pz 162 -4.325485 6 C pz
131 -3.918911 5 C px 459 3.870990 18 H s
Vector 112 Occ=0.000000D+00 E= 3.940783D-01
MO Center= 2.1D-01, 6.3D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.957243 6 C py 130 8.234011 5 C s
219 8.229230 8 C py 220 -7.964738 8 C pz
104 7.181854 4 C pz 101 6.629155 4 C s
307 5.518521 11 C pz 43 -5.377194 2 N s
162 -5.335800 6 C pz 372 -5.057971 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968360D-01
MO Center= 2.3D-01, 3.8D-01, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.962620 10 C s 220 9.696692 8 C pz
219 8.652546 8 C py 132 5.306255 5 C py
307 -4.810530 11 C pz 335 4.775880 12 C py
306 -4.239325 11 C py 130 -4.098433 5 C s
162 3.791209 6 C pz 305 3.643323 11 C px
Vector 114 Occ=0.000000D+00 E= 4.016214D-01
MO Center= -2.1D-01, -1.1D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.961366 10 C s 220 10.238901 8 C pz
218 -9.095135 8 C px 335 -8.985150 12 C py
161 -8.204180 6 C py 162 7.824475 6 C pz
130 -7.748352 5 C s 334 -7.737593 12 C px
305 7.133673 11 C px 352 7.162389 13 H s
Vector 115 Occ=0.000000D+00 E= 4.161197D-01
MO Center= -6.5D-01, -2.6D-01, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.765020 11 C pz 220 15.642429 8 C pz
103 12.474984 4 C py 217 11.675800 8 C s
372 -10.045806 14 N s 130 -9.937626 5 C s
104 -9.497170 4 C pz 162 9.422943 6 C pz
101 -8.959831 4 C s 160 8.593166 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180426D-01
MO Center= 2.3D-01, 9.6D-02, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.154834 10 C s 335 5.380097 12 C py
336 -5.133337 12 C pz 133 -4.872252 5 C pz
104 4.845816 4 C pz 305 4.423073 11 C px
352 -4.160776 13 H s 271 3.602317 10 C s
155 3.253600 6 C s 449 3.247750 17 H s
Vector 117 Occ=0.000000D+00 E= 4.225950D-01
MO Center= -2.4D-01, -4.5D-01, 7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.095244 6 C py 459 7.335503 18 H s
307 -7.184616 11 C pz 217 -6.824620 8 C s
305 5.757733 11 C px 14 5.723197 1 O s
45 5.746901 2 N py 306 5.273498 11 C py
46 -4.792617 2 N pz 103 -4.795731 4 C py
Vector 118 Occ=0.000000D+00 E= 4.239491D-01
MO Center= -8.4D-01, -7.6D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.854466 6 C py 220 7.614677 8 C pz
103 7.147810 4 C py 307 -6.838535 11 C pz
459 6.130362 18 H s 217 5.357904 8 C s
372 -5.378590 14 N s 131 4.977141 5 C px
133 4.611485 5 C pz 335 -4.624728 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336703D-01
MO Center= -2.6D-01, -1.9D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.611696 14 N py 217 7.587993 8 C s
104 -6.921519 4 C pz 131 6.363126 5 C px
219 -6.308293 8 C py 133 6.244071 5 C pz
306 -6.235595 11 C py 430 6.188723 16 O s
401 -6.119830 15 O s 449 -4.592234 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386564D-01
MO Center= 2.6D-01, -3.3D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.067523 5 C py 220 8.097327 8 C pz
217 6.200014 8 C s 449 6.110324 17 H s
162 6.063980 6 C pz 336 -5.551808 12 C pz
160 5.254002 6 C px 161 -5.246800 6 C py
126 -4.971148 5 C s 102 4.816030 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430554D-01
MO Center= -2.5D-01, 3.6D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.935868 12 C py 306 -8.294394 11 C py
219 7.931148 8 C py 46 -5.704116 2 N pz
72 -4.314302 3 O s 45 4.162986 2 N py
329 4.134877 12 C s 275 4.057279 10 C s
104 3.982292 4 C pz 14 3.715063 1 O s
Vector 122 Occ=0.000000D+00 E= 4.453089D-01
MO Center= -9.9D-02, 1.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.501885 6 C pz 132 10.296276 5 C py
131 8.954032 5 C px 219 -8.547461 8 C py
217 7.665394 8 C s 220 7.485386 8 C pz
130 -6.289042 5 C s 305 -5.933924 11 C px
101 -5.820459 4 C s 160 5.762106 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512362D-01
MO Center= -3.9D-02, -3.6D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.352605 4 C pz 220 -8.733259 8 C pz
133 -7.185068 5 C pz 372 -7.201920 14 N s
219 7.073918 8 C py 374 6.798977 14 N py
336 -6.447289 12 C pz 335 5.534546 12 C py
430 5.400497 16 O s 306 -5.276503 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527319D-01
MO Center= -1.1D+00, -1.3D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.472594 10 C s 218 9.155832 8 C px
220 -7.204415 8 C pz 160 -6.870137 6 C px
375 5.742341 14 N pz 305 -5.413321 11 C px
130 4.942315 5 C s 372 -4.789996 14 N s
307 -4.587931 11 C pz 430 4.480519 16 O s
Vector 125 Occ=0.000000D+00 E= 4.584789D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.833450 8 C pz 307 -9.601869 11 C pz
217 7.415308 8 C s 159 7.029624 6 C s
188 -4.892698 7 O s 131 4.655587 5 C px
213 4.176943 8 C s 248 -4.010930 9 O py
499 -4.021238 22 H s 373 -3.976935 14 N px
Vector 126 Occ=0.000000D+00 E= 4.639683D-01
MO Center= -5.5D-01, 5.0D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.956267 8 C pz 43 8.256706 2 N s
307 -8.290718 11 C pz 14 -5.983804 1 O s
162 -5.588457 6 C pz 372 -5.197590 14 N s
102 5.050839 4 C px 104 -4.790341 4 C pz
375 4.293505 14 N pz 335 4.104882 12 C py
Vector 127 Occ=0.000000D+00 E= 4.672981D-01
MO Center= 2.6D-01, -4.0D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.986242 8 C s 103 13.971734 4 C py
219 -12.866928 8 C py 131 12.132057 5 C px
162 10.527694 6 C pz 130 -8.897886 5 C s
220 8.856764 8 C pz 101 -7.942741 4 C s
45 -7.622813 2 N py 159 7.615184 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743460D-01
MO Center= -5.3D-02, -3.7D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.294899 5 C px 43 10.205471 2 N s
162 8.632058 6 C pz 217 7.051189 8 C s
336 -7.042495 12 C pz 72 -5.867177 3 O s
133 5.334503 5 C pz 449 -5.315190 17 H s
219 -4.952836 8 C py 102 -4.856788 4 C px
Vector 129 Occ=0.000000D+00 E= 4.777662D-01
MO Center= -1.9D-01, -3.5D-02, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.895729 8 C pz 131 9.084714 5 C px
217 7.481303 8 C s 43 6.999824 2 N s
372 -6.886486 14 N s 101 -6.483224 4 C s
130 -5.712325 5 C s 375 -5.319890 14 N pz
103 5.268609 4 C py 132 5.093004 5 C py
Vector 130 Occ=0.000000D+00 E= 4.814624D-01
MO Center= 1.1D-01, 4.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.600581 8 C pz 104 11.496682 4 C pz
131 -9.641984 5 C px 372 -9.444389 14 N s
307 8.949649 11 C pz 217 -8.027495 8 C s
130 6.851538 5 C s 162 -6.721787 6 C pz
132 -6.674254 5 C py 160 -6.550815 6 C px
Vector 131 Occ=0.000000D+00 E= 4.865912D-01
MO Center= -8.5D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.261513 14 N s 43 7.944610 2 N s
430 -6.054634 16 O s 161 5.664228 6 C py
220 -5.603994 8 C pz 307 5.352420 11 C pz
459 4.285115 18 H s 219 -4.147598 8 C py
335 4.005015 12 C py 218 -3.932362 8 C px
Vector 132 Occ=0.000000D+00 E= 4.928579D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.943647 6 C px 131 14.838956 5 C px
217 13.742752 8 C s 220 12.342472 8 C pz
132 11.962920 5 C py 101 -10.490757 4 C s
133 9.775662 5 C pz 130 -9.598949 5 C s
162 9.628419 6 C pz 334 -9.513805 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992915D-01
MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.668592 14 N s 162 -7.942668 6 C pz
220 -7.943258 8 C pz 218 7.767702 8 C px
188 7.273735 7 O s 217 -7.127475 8 C s
307 6.550715 11 C pz 401 -6.465390 15 O s
430 -6.212364 16 O s 132 -5.878210 5 C py
Vector 134 Occ=0.000000D+00 E= 5.042982D-01
MO Center= 9.1D-03, 3.8D-03, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.009498 14 N s 43 12.910209 2 N s
103 -8.643886 4 C py 217 -8.677967 8 C s
72 -8.091975 3 O s 131 -7.854646 5 C px
160 -7.738434 6 C px 430 -6.848095 16 O s
130 5.865037 5 C s 162 -5.756605 6 C pz
center of mass
--------------
x = -0.11396468 y = -0.08167352 z = 0.03849830
moments of inertia (a.u.)
------------------
4218.836075382476 -834.835230871844 -1138.144019978132
-834.835230871844 4203.206243822079 -245.228301653281
-1138.144019978132 -245.228301653281 2946.081850372642
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.095293 7.879400 7.879400 -15.663507
1 0 1 0 -0.966321 9.014018 9.014018 -18.994357
1 0 0 1 -0.620794 -1.737658 -1.737658 2.854521
2 2 0 0 -83.677220 -417.141918 -417.141918 750.606616
2 1 1 0 -8.189887 -221.958382 -221.958382 435.726878
2 1 0 1 -9.495008 -290.577747 -290.577747 571.660486
2 0 2 0 -73.973388 -442.932729 -442.932729 811.892070
2 0 1 1 3.321119 -70.601133 -70.601133 144.523385
2 0 0 2 -90.488709 -752.946665 -752.946665 1415.404622
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.358515 0.705860 5.733189 0.000031 -0.000040 0.000063
2 N 3.557532 1.851250 3.868361 -0.000025 0.000047 -0.000069
3 O 4.373126 3.939732 3.231390 -0.000004 -0.000008 0.000012
4 C 1.556728 0.678977 2.351075 -0.000012 0.000020 0.000039
5 C 0.587358 -1.625637 3.115644 0.000058 -0.000031 -0.000106
6 C -1.720811 -2.599898 1.892022 -0.000041 0.000010 0.000008
7 O -4.107360 -1.822129 3.232878 -0.000011 -0.000008 -0.000048
8 C -1.734700 -1.850404 -0.810991 -0.000054 0.000020 0.000002
9 O -3.092245 -3.365496 -2.441749 -0.000016 0.000023 0.000024
10 C -1.633553 -5.205407 -3.762481 0.000050 -0.000015 -0.000028
11 C -0.705034 0.467278 -1.496709 0.000095 -0.000034 -0.000031
12 C 0.830116 1.898140 0.127607 -0.000026 0.000020 0.000004
13 H 1.503022 3.739749 -0.387644 0.000011 -0.000020 -0.000028
14 N -1.146336 1.535227 -4.005149 -0.000050 -0.000067 -0.000084
15 O -1.380457 3.846299 -4.177059 0.000004 0.000005 0.000019
16 O -1.246657 0.110306 -5.840694 0.000017 0.000065 0.000104
17 H 1.404517 -2.608237 4.699932 -0.000025 0.000017 0.000070
18 H -1.867529 -4.647869 2.049141 0.000011 -0.000001 -0.000000
19 H -4.020051 -0.010956 3.382028 0.000013 -0.000015 0.000034
20 H -2.955119 -6.276175 -4.922735 -0.000000 0.000006 0.000007
21 H -0.695931 -6.488473 -2.438594 -0.000012 0.000003 -0.000001
22 H -0.230772 -4.302602 -4.970729 -0.000013 0.000001 0.000009
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.70 |
----------------------------------------
| WALL | 0.01 | 19.59 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -831.89955848 -4.3D-07 0.00012 0.00002 0.00139 0.00415 4275.3
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23323 0.00008
2 Stretch 2 3 1.23341 -0.00001
3 Stretch 2 4 1.46646 0.00000
4 Stretch 4 5 1.38352 0.00001
5 Stretch 4 12 1.39588 0.00001
6 Stretch 5 6 1.47545 0.00002
7 Stretch 5 17 1.07713 0.00004
8 Stretch 6 7 1.50592 -0.00002
9 Stretch 6 8 1.48436 -0.00001
10 Stretch 6 18 1.08969 -0.00000
11 Stretch 7 19 0.96278 -0.00001
12 Stretch 8 9 1.37970 -0.00002
13 Stretch 8 11 1.39024 -0.00001
14 Stretch 9 10 1.42558 0.00002
15 Stretch 10 20 1.08955 -0.00001
16 Stretch 10 21 1.09452 -0.00001
17 Stretch 10 22 1.08999 -0.00001
18 Stretch 11 12 1.40431 -0.00001
19 Stretch 11 14 1.46148 -0.00003
20 Stretch 12 13 1.07278 -0.00001
21 Stretch 14 15 1.23259 0.00000
22 Stretch 14 16 1.23080 -0.00012
23 Bend 1 2 3 122.60190 -0.00000
24 Bend 1 2 4 118.57864 0.00000
25 Bend 2 4 5 118.71571 0.00001
26 Bend 2 4 12 117.70240 0.00001
27 Bend 3 2 4 118.81946 0.00000
28 Bend 4 5 6 119.11786 -0.00000
29 Bend 4 5 17 120.28398 -0.00000
30 Bend 4 12 11 115.21895 -0.00000
31 Bend 4 12 13 122.86498 0.00001
32 Bend 5 4 12 123.48888 -0.00001
33 Bend 5 6 7 113.07700 0.00000
34 Bend 5 6 8 109.48926 -0.00000
35 Bend 5 6 18 111.90144 0.00000
36 Bend 6 5 17 120.34710 0.00000
37 Bend 6 7 19 105.69120 0.00000
38 Bend 6 8 9 116.74553 -0.00000
39 Bend 6 8 11 119.03175 0.00001
40 Bend 7 6 8 112.13922 0.00000
41 Bend 7 6 18 100.14331 -0.00000
42 Bend 8 6 18 109.81035 0.00000
43 Bend 8 9 10 114.93509 -0.00001
44 Bend 8 11 12 122.86269 0.00002
45 Bend 8 11 14 121.03568 -0.00001
46 Bend 9 8 11 123.60493 -0.00000
47 Bend 9 10 20 106.49348 -0.00000
48 Bend 9 10 21 110.81384 -0.00000
49 Bend 9 10 22 110.91538 -0.00000
50 Bend 11 12 13 121.75250 -0.00001
51 Bend 11 14 15 117.82437 -0.00001
52 Bend 11 14 16 119.12920 -0.00000
53 Bend 12 11 14 116.09559 -0.00000
54 Bend 15 14 16 123.04353 0.00001
55 Bend 20 10 21 109.21121 0.00000
56 Bend 20 10 22 109.54324 0.00000
57 Bend 21 10 22 109.79312 0.00001
58 Torsion 1 2 4 5 2.09695 0.00000
59 Torsion 1 2 4 12 -174.52007 0.00000
60 Torsion 2 4 5 6 168.95657 -0.00000
61 Torsion 2 4 5 17 -5.30794 0.00001
62 Torsion 2 4 12 11 167.76592 0.00000
63 Torsion 2 4 12 13 -7.65506 0.00001
64 Torsion 3 2 4 5 -177.92250 0.00000
65 Torsion 3 2 4 12 5.46048 0.00000
66 Torsion 4 5 6 7 -91.21756 -0.00000
67 Torsion 4 5 6 8 34.60817 -0.00000
68 Torsion 4 5 6 18 156.59683 0.00000
69 Torsion 4 12 11 8 8.78985 0.00000
70 Torsion 4 12 11 14 -170.32411 -0.00001
71 Torsion 5 4 12 11 -8.67637 0.00001
72 Torsion 5 4 12 13 175.90265 0.00001
73 Torsion 5 6 7 19 53.28062 -0.00001
74 Torsion 5 6 8 9 154.27877 0.00000
75 Torsion 5 6 8 11 -34.40374 0.00001
76 Torsion 6 5 4 12 -14.63509 -0.00001
77 Torsion 6 8 9 10 -96.91750 -0.00000
78 Torsion 6 8 11 12 14.21312 -0.00000
79 Torsion 6 8 11 14 -166.71555 0.00001
80 Torsion 7 6 5 17 83.04325 -0.00001
81 Torsion 7 6 8 9 -79.35984 0.00001
82 Torsion 7 6 8 11 91.95765 0.00001
83 Torsion 8 6 5 17 -151.13103 -0.00001
84 Torsion 8 6 7 19 -71.11207 -0.00001
85 Torsion 8 9 10 20 178.51667 -0.00000
86 Torsion 8 9 10 21 59.85171 0.00000
87 Torsion 8 9 10 22 -62.36338 -0.00000
88 Torsion 8 11 12 13 -175.73317 0.00000
89 Torsion 8 11 14 15 144.18970 -0.00001
90 Torsion 8 11 14 16 -36.41115 -0.00001
91 Torsion 9 8 6 18 31.04485 0.00000
92 Torsion 9 8 11 12 -175.10174 -0.00000
93 Torsion 9 8 11 14 3.96960 0.00001
94 Torsion 10 9 8 11 92.20101 -0.00000
95 Torsion 11 8 6 18 -157.63766 0.00000
96 Torsion 12 4 5 17 171.10040 0.00001
97 Torsion 12 11 14 15 -36.67889 0.00001
98 Torsion 12 11 14 16 142.72026 0.00000
99 Torsion 13 12 11 14 5.15287 -0.00001
100 Torsion 17 5 6 18 -29.14236 -0.00001
101 Torsion 18 6 7 19 172.49766 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.78711E-07
Largest S eigenvalue : 6.11577E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.79D-07 1.54D-06 2.25D-06 5.55D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4086.6
Time prior to 1st pass: 4086.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995537446 -1.86D+03 2.45D-05 3.04D-05 4096.3
d= 0,ls=0.0,diis 2 -831.8995582844 -4.54D-06 9.71D-06 4.10D-06 4106.1
d= 0,ls=0.0,diis 3 -831.8995553194 2.96D-06 7.15D-06 3.11D-05 4115.9
d= 0,ls=0.0,diis 4 -831.8995587525 -3.43D-06 1.04D-06 2.11D-07 4125.7
d= 0,ls=0.0,diis 5 -831.8995587566 -4.05D-09 5.73D-07 1.56D-07 4135.4
Total DFT energy = -831.899558756563
One electron energy = -3197.000218790176
Coulomb energy = 1442.041489335463
Exchange-Corr. energy = -106.109329989613
Nuclear repulsion energy = 1029.168500687764
Numeric. integr. density = 112.000027603497
Total iterative time = 48.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004211D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107889D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389618 14 N s 422 0.269338 16 O s
393 0.265898 15 O s 368 0.164130 14 N s
426 0.158417 16 O s 397 0.152424 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101835D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390583 2 N s 6 0.267771 1 O s
64 0.267335 3 O s 10 0.157253 1 O s
68 0.156234 3 O s 39 0.150545 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396827D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.438644 9 O s 242 0.276624 9 O s
393 -0.181827 15 O s 422 0.159134 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304676D-01
MO Center= -8.3D-01, 3.2D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.322439 16 O s 393 0.310527 15 O s
238 0.240274 9 O s 426 -0.231527 16 O s
397 0.218810 15 O s 366 0.165042 14 N py
242 0.159472 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264736D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357359 1 O s 64 -0.357652 3 O s
10 0.264386 1 O s 68 -0.264700 3 O s
37 -0.164499 2 N py
Vector 21 Occ=2.000000D+00 E=-8.710332D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503087 7 O s 184 0.347943 7 O s
176 -0.170749 7 O s 151 0.168435 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489949D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251181 11 C s 93 0.241379 4 C s
325 0.212373 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938407D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248494 4 C s 296 -0.242569 11 C s
372 0.158019 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439670D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267304 6 C s 209 0.203606 8 C s
122 0.161286 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000388D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351326 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759307D-01
MO Center= 8.4D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286720 12 C s 364 -0.221120 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361766D-01
MO Center= 3.8D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211039 5 C s 209 0.207110 8 C s
267 0.199234 10 C s 35 0.194697 2 N s
238 -0.163765 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008356D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249939 6 C s 325 0.171887 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587374D-01
MO Center= 4.1D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218100 16 O s 422 0.200834 16 O s
364 -0.195756 14 N s 397 0.169003 15 O s
393 0.159433 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449317D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191372 1 O s 68 0.182141 3 O s
6 0.174775 1 O s 64 0.165735 3 O s
35 -0.162218 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170702D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272622 14 N px 361 0.179416 14 N px
220 0.176937 8 C pz 369 0.172428 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087585D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228701 2 N px 38 -0.194245 2 N pz
32 0.150130 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041482D-01
MO Center= -4.4D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142959 9 O pz 240 0.138725 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015562D-01
MO Center= 8.0D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215054 15 O s 366 0.197120 14 N py
395 -0.184261 15 O py 426 0.181832 16 O s
393 -0.178727 15 O s 425 -0.156263 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929383D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224901 1 O s 68 -0.195971 3 O s
6 0.180089 1 O s 9 0.161311 1 O pz
37 0.158058 2 N py 64 -0.155855 3 O s
38 -0.153452 2 N pz 66 -0.153435 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814897D-01
MO Center= 2.9D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188290 4 C s
Vector 37 Occ=2.000000D+00 E=-3.682353D-01
MO Center= -1.2D+00, -7.7D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212147 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551830D-01
MO Center= -5.2D-01, -1.1D+00, -3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160142 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493754D-01
MO Center= -9.7D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192715 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186158D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150531 10 C py
Vector 41 Occ=2.000000D+00 E=-3.078647D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184438 6 C py 181 0.160480 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015899D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.146973 12 C py 123 0.133787 5 C px
209 0.133495 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629256D-01
MO Center= -9.1D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166511 17 H s 125 0.154885 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441517D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243154 9 O px 243 0.213368 9 O px
235 0.167763 9 O px 268 -0.159399 10 C px
477 0.157377 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354444D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178379 7 O py 184 -0.175266 7 O s
457 0.154340 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171953D-01
MO Center= -3.4D-01, 7.0D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.145004 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020533D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.225088 15 O px 398 0.203247 15 O px
425 0.177678 16 O pz 423 -0.164070 16 O px
396 0.158492 15 O pz 429 0.156769 16 O pz
390 0.155307 15 O px 427 -0.150050 16 O px
Vector 48 Occ=2.000000D+00 E=-1.974805D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244862 16 O px 372 0.237685 14 N s
427 -0.223733 16 O px 394 0.207703 15 O px
398 0.190512 15 O px 307 0.181912 11 C pz
419 -0.168656 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947786D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236790 3 O px 69 0.216507 3 O px
7 -0.201476 1 O px 9 0.184581 1 O pz
11 -0.184049 1 O px 13 0.166484 1 O pz
67 -0.165553 3 O pz 61 0.162916 3 O px
71 -0.150773 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923425D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188604 3 O pz 7 0.182307 1 O px
71 0.180688 3 O pz 11 0.164345 1 O px
43 0.164087 2 N s 65 0.162138 3 O px
396 0.154843 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795157D-01
MO Center= -7.3D-01, 2.1D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.235187 16 O py 396 0.225354 15 O pz
400 0.212894 15 O pz 428 0.211783 16 O py
420 0.164787 16 O py 392 0.155751 15 O pz
219 0.151867 8 C py
Vector 52 Occ=2.000000D+00 E=-1.752341D-01
MO Center= -1.1D+00, -5.5D-01, -6.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.175130 8 C py 162 0.171178 6 C pz
396 0.171929 15 O pz 183 0.168997 7 O pz
400 0.160875 15 O pz 187 0.158742 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715945D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261893 1 O py 67 -0.254882 3 O pz
12 0.237634 1 O py 71 -0.233817 3 O pz
4 0.183100 1 O py 131 -0.181826 5 C px
7 0.177907 1 O px 63 -0.177328 3 O pz
11 0.171993 1 O px 65 -0.162810 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441508D-01
MO Center= -1.4D+00, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.254895 7 O pz 187 0.249761 7 O pz
241 -0.198152 9 O pz 245 -0.197338 9 O pz
179 0.177560 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.308790D-01
MO Center= -1.1D-01, -5.3D-02, 9.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181054 11 C px
Vector 56 Occ=2.000000D+00 E=-4.974533D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182735 8 C px 214 0.181869 8 C px
330 -0.182504 12 C px 326 -0.176120 12 C px
219 -0.151938 8 C py
Vector 57 Occ=0.000000D+00 E= 3.323837D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280840 8 C pz 40 -0.246250 2 N px
161 0.229075 6 C py 36 -0.211589 2 N px
42 0.203646 2 N pz 38 0.173782 2 N pz
69 0.164534 3 O px 162 0.163199 6 C pz
11 0.160684 1 O px 41 0.156480 2 N py
Vector 58 Occ=0.000000D+00 E= 3.644724D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.356691 14 N px 275 0.318907 10 C s
365 0.304840 14 N px 372 -0.260424 14 N s
427 -0.238285 16 O px 398 -0.235726 15 O px
271 0.227842 10 C s 499 -0.216212 22 H s
307 -0.212760 11 C pz 423 -0.209679 16 O px
Vector 59 Occ=0.000000D+00 E= 8.281495D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312152 10 C s 479 -2.062879 20 H s
220 1.752658 8 C pz 489 -1.673620 21 H s
219 1.301296 8 C py 499 -1.289310 22 H s
161 -1.148849 6 C py 459 -1.134712 18 H s
271 0.907840 10 C s 372 -0.851189 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034754D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.814342 17 H s 133 -2.754240 5 C pz
479 -2.412338 20 H s 459 2.286352 18 H s
131 -2.177792 5 C px 275 2.015474 10 C s
102 1.803440 4 C px 161 1.801704 6 C py
217 -1.505388 8 C s 43 -1.398100 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103571D-01
MO Center= -1.3D+00, -3.0D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.012416 13 H s 161 2.814073 6 C py
459 2.411827 18 H s 335 2.346744 12 C py
479 -2.176717 20 H s 489 2.093429 21 H s
469 -1.825879 19 H s 133 -1.260642 5 C pz
449 1.188712 17 H s 131 -1.084711 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165461D-01
MO Center= -3.8D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.391964 10 C s 459 3.757209 18 H s
479 3.466305 20 H s 499 -3.419645 22 H s
219 2.968750 8 C py 335 2.947415 12 C py
352 -2.961032 13 H s 217 -2.479405 8 C s
489 -2.474669 21 H s 103 -1.980778 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281178D-01
MO Center= -4.4D-01, 9.8D-02, 3.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.236987 13 H s 335 -3.196105 12 C py
275 2.976865 10 C s 220 2.892181 8 C pz
479 2.600812 20 H s 449 2.565052 17 H s
489 -2.345285 21 H s 307 -2.312037 11 C pz
469 -2.004046 19 H s 333 -1.858320 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300054D-01
MO Center= 6.0D-01, -1.4D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.463639 17 H s 133 -5.252212 5 C pz
459 -4.769631 18 H s 352 -4.495695 13 H s
131 -4.388651 5 C px 161 -4.202748 6 C py
335 3.814947 12 C py 219 2.756014 8 C py
132 2.128166 5 C py 104 1.960922 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377270D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.524713 18 H s 499 3.271442 22 H s
489 -2.686321 21 H s 352 -2.385387 13 H s
161 2.266742 6 C py 335 1.687207 12 C py
278 1.166934 10 C pz 449 -1.074884 17 H s
334 0.901501 12 C px 131 0.855613 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415434D-01
MO Center= -2.6D-01, -8.6D-01, -6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.892101 18 H s 161 3.051136 6 C py
499 2.417168 22 H s 104 -2.267520 4 C pz
489 -1.781422 21 H s 307 -1.772171 11 C pz
479 -1.568217 20 H s 219 -1.501560 8 C py
305 -1.422603 11 C px 372 -1.324277 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473226D-01
MO Center= -1.1D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.929112 18 H s 219 4.795437 8 C py
43 -3.854801 2 N s 275 3.868826 10 C s
217 -3.131180 8 C s 130 3.024557 5 C s
131 -3.035898 5 C px 104 2.962803 4 C pz
277 2.969229 10 C py 372 -2.918117 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630129D-01
MO Center= 3.4D-01, 1.2D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.717413 2 N s 459 -4.679320 18 H s
102 -4.491587 4 C px 104 -4.246949 4 C pz
161 -3.855114 6 C py 307 -3.536899 11 C pz
449 3.521551 17 H s 489 2.883017 21 H s
372 -2.199838 14 N s 499 -2.183848 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800382D-01
MO Center= -2.5D-01, -1.8D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.772394 18 H s 449 -3.447742 17 H s
160 3.387934 6 C px 131 3.160545 5 C px
133 2.287526 5 C pz 372 2.129774 14 N s
307 2.095624 11 C pz 103 2.005177 4 C py
499 -1.972253 22 H s 335 -1.860501 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812013D-01
MO Center= 5.3D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.304769 6 C py 372 -3.980615 14 N s
307 -3.561620 11 C pz 479 3.501807 20 H s
489 -3.067714 21 H s 459 2.737980 18 H s
276 2.637686 10 C px 306 2.073889 11 C py
430 2.079034 16 O s 275 1.989523 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870646D-01
MO Center= -9.2D-02, 7.9D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.097136 11 C pz 372 5.948618 14 N s
217 -4.321218 8 C s 459 -4.199312 18 H s
161 -4.063974 6 C py 103 -3.678396 4 C py
352 3.602783 13 H s 304 -3.272362 11 C s
159 -2.885785 6 C s 277 2.664849 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902116D-01
MO Center= -3.2D-01, -1.2D+00, 4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.618626 10 C s 161 -5.616718 6 C py
220 4.968685 8 C pz 459 -4.976059 18 H s
219 3.840965 8 C py 278 2.687555 10 C pz
132 2.494892 5 C py 130 -2.461175 5 C s
306 -2.343397 11 C py 102 -2.180639 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979335D-01
MO Center= -8.1D-01, 5.3D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.883472 2 N s 220 -5.042298 8 C pz
275 -4.509656 10 C s 307 4.198112 11 C pz
372 3.987866 14 N s 103 -2.943941 4 C py
217 -2.952359 8 C s 102 -2.789465 4 C px
72 -2.611875 3 O s 160 -2.573769 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006824D-01
MO Center= -1.1D+00, -8.5D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.178980 8 C pz 489 4.187171 21 H s
162 3.967513 6 C pz 130 -3.634823 5 C s
131 3.477871 5 C px 101 -3.373623 4 C s
372 3.356979 14 N s 103 2.756784 4 C py
277 2.704394 10 C py 217 2.640296 8 C s
Vector 75 Occ=0.000000D+00 E= 2.009030D-01
MO Center= -3.8D-02, -2.4D+00, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.305738 10 C s 161 -7.027597 6 C py
459 -6.510432 18 H s 219 6.080769 8 C py
220 5.250681 8 C pz 43 5.040531 2 N s
102 -3.634232 4 C px 499 -3.621598 22 H s
103 -2.797696 4 C py 277 2.368499 10 C py
Vector 76 Occ=0.000000D+00 E= 2.098020D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.918516 6 C pz 217 6.685453 8 C s
131 4.522244 5 C px 459 -4.519150 18 H s
275 -4.011104 10 C s 306 -3.696728 11 C py
159 3.587580 6 C s 336 -2.932259 12 C pz
489 2.794463 21 H s 102 -2.716650 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148590D-01
MO Center= -4.8D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.472658 10 C s 372 -6.836383 14 N s
307 -6.547303 11 C pz 161 4.764786 6 C py
220 4.772132 8 C pz 479 -4.710723 20 H s
132 4.143944 5 C py 401 4.088296 15 O s
104 -3.767955 4 C pz 101 -3.729407 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196506D-01
MO Center= -3.5D-02, 5.6D-02, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.044999 10 C s 401 -4.797360 15 O s
372 3.777937 14 N s 334 -3.370175 12 C px
499 -3.339366 22 H s 132 3.247078 5 C py
102 3.045153 4 C px 305 2.931119 11 C px
374 2.725440 14 N py 489 -2.433243 21 H s
Vector 79 Occ=0.000000D+00 E= 2.210946D-01
MO Center= -5.5D-01, -5.7D-01, 4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -6.969878 14 N s 43 6.873092 2 N s
307 -6.608492 11 C pz 104 -6.411807 4 C pz
219 5.533168 8 C py 160 5.503029 6 C px
220 4.705279 8 C pz 479 3.562888 20 H s
275 3.545028 10 C s 336 3.309207 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286667D-01
MO Center= 3.2D-01, -7.8D-01, 3.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.894703 8 C py 275 10.590105 10 C s
217 -9.731660 8 C s 131 -7.724812 5 C px
335 7.571711 12 C py 103 -6.639620 4 C py
162 -6.567361 6 C pz 305 6.420042 11 C px
352 -5.423761 13 H s 133 -5.353187 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336760D-01
MO Center= 2.0D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.099012 10 C s 217 8.022376 8 C s
132 7.380853 5 C py 220 6.769813 8 C pz
131 6.167572 5 C px 104 -6.045455 4 C pz
219 -5.803436 8 C py 130 -5.427143 5 C s
159 5.115904 6 C s 305 -5.051278 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395939D-01
MO Center= 2.3D-01, 2.9D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.556799 2 N s 220 6.043095 8 C pz
102 -5.908212 4 C px 131 5.627924 5 C px
161 4.131288 6 C py 72 -3.862309 3 O s
101 -3.811853 4 C s 14 -3.637529 1 O s
104 -3.643151 4 C pz 218 3.454431 8 C px
Vector 83 Occ=0.000000D+00 E= 2.413659D-01
MO Center= 6.7D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.461310 12 C py 352 -8.296550 13 H s
43 6.188035 2 N s 218 5.430313 8 C px
275 -3.720368 10 C s 499 3.611057 22 H s
161 3.442658 6 C py 306 -3.361860 11 C py
334 3.265590 12 C px 305 -3.128217 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443067D-01
MO Center= -1.1D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.654367 10 C s 449 6.489136 17 H s
459 -5.807132 18 H s 217 -5.454328 8 C s
161 -4.839818 6 C py 103 -4.377197 4 C py
133 -4.095035 5 C pz 306 4.104258 11 C py
132 3.902544 5 C py 131 -3.807580 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517258D-01
MO Center= -7.6D-01, -7.8D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.937811 6 C pz 160 6.881204 6 C px
130 -6.237732 5 C s 335 -5.477792 12 C py
430 5.157548 16 O s 103 5.040996 4 C py
218 -4.517988 8 C px 219 -4.435807 8 C py
217 4.366931 8 C s 352 4.123217 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524914D-01
MO Center= 1.3D-01, -1.8D+00, 1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.874385 5 C pz 449 -10.031740 17 H s
459 8.725438 18 H s 43 6.771082 2 N s
161 6.578501 6 C py 131 6.282772 5 C px
104 -6.007009 4 C pz 275 5.561130 10 C s
220 3.323037 8 C pz 160 2.748092 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587323D-01
MO Center= 7.7D-02, -3.7D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.595290 6 C pz 131 10.510451 5 C px
220 9.525386 8 C pz 217 8.855057 8 C s
159 6.658593 6 C s 130 -6.542971 5 C s
104 -6.074450 4 C pz 101 -5.969306 4 C s
459 -5.967964 18 H s 103 5.913479 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678107D-01
MO Center= -3.5D-01, 6.7D-02, 4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.288218 5 C px 305 -9.429864 11 C px
162 7.544785 6 C pz 102 -7.470402 4 C px
132 6.228977 5 C py 372 -5.511516 14 N s
217 5.288425 8 C s 101 -4.557122 4 C s
219 -4.538836 8 C py 130 -4.395401 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682840D-01
MO Center= -4.1D-01, -8.7D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.686287 14 N s 160 7.981331 6 C px
162 7.208107 6 C pz 218 -6.217982 8 C px
130 -6.056339 5 C s 430 -5.705146 16 O s
489 -5.690198 21 H s 459 5.109339 18 H s
217 5.040639 8 C s 161 4.697951 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774769D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.655323 6 C pz 131 7.784836 5 C px
336 -7.745602 12 C pz 217 5.960169 8 C s
219 -4.762001 8 C py 307 4.688988 11 C pz
132 4.424129 5 C py 102 -4.151857 4 C px
352 -4.011581 13 H s 103 3.967563 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828201D-01
MO Center= 2.5D-01, -9.9D-01, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.788520 5 C py 14 6.750460 1 O s
336 -5.977970 12 C pz 45 5.918379 2 N py
334 -5.806250 12 C px 46 -5.359190 2 N pz
162 5.263202 6 C pz 218 -4.970255 8 C px
72 -4.604304 3 O s 160 4.598534 6 C px
Vector 92 Occ=0.000000D+00 E= 2.855305D-01
MO Center= -3.0D-01, -4.9D-02, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.468963 14 N s 220 -10.134423 8 C pz
307 9.386025 11 C pz 159 -5.095426 6 C s
132 -4.971677 5 C py 72 4.614757 3 O s
45 -4.571680 2 N py 217 -4.457020 8 C s
131 -4.378855 5 C px 401 -3.861081 15 O s
Vector 93 Occ=0.000000D+00 E= 2.867577D-01
MO Center= 2.0D-01, -2.6D-03, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.471172 5 C px 217 21.472701 8 C s
220 20.496664 8 C pz 132 18.741419 5 C py
104 -18.558571 4 C pz 162 18.033102 6 C pz
307 -17.738849 11 C pz 160 17.650148 6 C px
130 -15.786555 5 C s 101 -15.472920 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912827D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.117315 2 N s 102 -8.958055 4 C px
161 -8.216690 6 C py 219 8.253636 8 C py
372 6.741180 14 N s 306 -5.877726 11 C py
103 -5.713167 4 C py 14 -5.466714 1 O s
459 -5.189927 18 H s 335 5.138752 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957483D-01
MO Center= -2.1D-01, 7.7D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.905468 11 C pz 103 -10.730083 4 C py
161 -8.431908 6 C py 220 -8.107638 8 C pz
372 7.788514 14 N s 219 7.558813 8 C py
217 -7.475982 8 C s 45 6.835253 2 N py
72 -6.767051 3 O s 104 5.890325 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026518D-01
MO Center= 1.5D-02, -5.3D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.864679 2 N s 220 -10.163493 8 C pz
219 -9.144228 8 C py 372 -8.903847 14 N s
102 -8.794783 4 C px 306 7.756793 11 C py
275 -7.539530 10 C s 104 -6.941127 4 C pz
14 -6.749250 1 O s 307 -6.564992 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.070979D-01
MO Center= -2.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.728077 5 C px 372 13.353716 14 N s
307 11.801086 11 C pz 162 10.884966 6 C pz
219 -8.339176 8 C py 336 -8.262269 12 C pz
130 -8.131980 5 C s 217 7.980296 8 C s
43 6.752891 2 N s 101 -6.664629 4 C s
Vector 98 Occ=0.000000D+00 E= 3.143412D-01
MO Center= 4.8D-01, -4.6D-01, -9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.344571 8 C py 307 6.809854 11 C pz
372 6.560386 14 N s 161 -5.910596 6 C py
217 -5.626992 8 C s 131 -5.374995 5 C px
306 -5.053436 11 C py 103 -4.617483 4 C py
275 4.631533 10 C s 159 -4.563756 6 C s
Vector 99 Occ=0.000000D+00 E= 3.247353D-01
MO Center= 3.0D-01, 7.0D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.081042 2 N s 104 -6.017499 4 C pz
220 5.844933 8 C pz 372 -5.464348 14 N s
102 -4.666782 4 C px 162 4.677441 6 C pz
307 -4.390968 11 C pz 459 -3.917480 18 H s
97 -3.761533 4 C s 130 -3.478327 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305207D-01
MO Center= -5.0D-01, -5.5D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.677804 10 C s 219 10.817339 8 C py
162 -7.516802 6 C pz 336 7.225703 12 C pz
43 -7.073080 2 N s 307 -6.794571 11 C pz
217 -6.238893 8 C s 160 -5.925392 6 C px
130 5.648393 5 C s 220 5.520384 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.349565D-01
MO Center= 1.7D-01, -5.7D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.863345 8 C s 219 -18.107460 8 C py
103 15.038292 4 C py 43 -13.533066 2 N s
162 13.556012 6 C pz 131 12.324840 5 C px
160 12.033034 6 C px 130 -11.157963 5 C s
372 10.707435 14 N s 220 10.363607 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.405847D-01
MO Center= 3.9D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.276964 8 C s 104 10.194734 4 C pz
131 -9.975699 5 C px 372 9.247518 14 N s
162 -8.953199 6 C pz 219 8.627185 8 C py
220 -7.993687 8 C pz 307 7.805769 11 C pz
132 -7.210640 5 C py 160 -6.947632 6 C px
Vector 103 Occ=0.000000D+00 E= 3.455664D-01
MO Center= -5.3D-01, -5.8D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.644919 14 N s 43 7.150458 2 N s
401 -5.657692 15 O s 307 5.230348 11 C pz
304 -3.775386 11 C s 306 -3.661261 11 C py
213 -3.524435 8 C s 374 3.471863 14 N py
159 -3.429496 6 C s 102 -3.094050 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533852D-01
MO Center= -4.1D-01, -3.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.427704 10 C s 220 8.746253 8 C pz
307 -8.188691 11 C pz 104 -7.517108 4 C pz
43 6.406353 2 N s 336 5.623561 12 C pz
133 4.299948 5 C pz 306 3.791420 11 C py
271 3.709044 10 C s 305 -3.490992 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621356D-01
MO Center= -1.2D-01, -3.8D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.718596 8 C pz 275 12.943383 10 C s
131 11.175052 5 C px 307 -11.019102 11 C pz
132 10.136885 5 C py 101 -9.563437 4 C s
162 9.012911 6 C pz 130 -8.949026 5 C s
160 8.910886 6 C px 217 7.980800 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687775D-01
MO Center= -1.6D-01, -1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.051383 5 C px 217 9.390318 8 C s
372 -7.095335 14 N s 132 6.550111 5 C py
220 6.428912 8 C pz 162 6.373982 6 C pz
101 -6.114305 4 C s 305 -5.929933 11 C px
103 5.871103 4 C py 307 -5.895255 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.723680D-01
MO Center= -2.2D-01, 1.1D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.594919 14 N s 14 -4.069601 1 O s
46 4.029558 2 N pz 336 3.886551 12 C pz
133 3.743021 5 C pz 45 -3.630997 2 N py
104 -3.502313 4 C pz 307 3.490854 11 C pz
132 -3.202570 5 C py 72 3.183174 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792371D-01
MO Center= 2.0D-01, 5.7D-02, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.165956 12 C pz 131 -7.751062 5 C px
217 -7.249886 8 C s 103 -6.242395 4 C py
334 5.945657 12 C px 101 5.337604 4 C s
220 -5.261329 8 C pz 219 4.965215 8 C py
374 4.926624 14 N py 130 4.790065 5 C s
Vector 109 Occ=0.000000D+00 E= 3.811865D-01
MO Center= 5.7D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.719780 5 C px 220 13.674450 8 C pz
217 11.595997 8 C s 162 9.899521 6 C pz
132 9.809511 5 C py 104 -8.678525 4 C pz
306 -8.672481 11 C py 160 7.998910 6 C px
161 -8.005213 6 C py 101 -7.692561 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851936D-01
MO Center= -5.0D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.935561 5 C px 220 9.517850 8 C pz
130 -9.197592 5 C s 162 8.835272 6 C pz
217 8.656326 8 C s 336 -8.485292 12 C pz
160 8.219940 6 C px 275 -8.233410 10 C s
218 -8.006334 8 C px 101 -7.442033 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921960D-01
MO Center= 9.4D-03, -3.8D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.256856 10 C s 219 7.707337 8 C py
217 -7.641369 8 C s 132 -6.838865 5 C py
305 5.681418 11 C px 159 -4.367516 6 C s
307 4.364143 11 C pz 162 -4.283575 6 C pz
131 -3.873996 5 C px 459 3.860873 18 H s
Vector 112 Occ=0.000000D+00 E= 3.940913D-01
MO Center= 2.1D-01, 6.0D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.928391 6 C py 130 8.177432 5 C s
219 8.077618 8 C py 220 -7.956376 8 C pz
104 7.146473 4 C pz 101 6.575739 4 C s
307 5.556057 11 C pz 43 -5.316817 2 N s
162 -5.270986 6 C pz 372 -5.052694 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968483D-01
MO Center= 2.2D-01, 3.8D-01, 8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.917062 10 C s 220 9.690421 8 C pz
219 8.678370 8 C py 132 5.355596 5 C py
307 -4.764394 11 C pz 335 4.722668 12 C py
306 -4.259251 11 C py 130 -4.094762 5 C s
162 3.811765 6 C pz 305 3.661776 11 C px
Vector 114 Occ=0.000000D+00 E= 4.016014D-01
MO Center= -2.1D-01, -1.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.892696 10 C s 220 10.161950 8 C pz
218 -9.084901 8 C px 335 -9.005356 12 C py
161 -8.242532 6 C py 162 7.794214 6 C pz
130 -7.699992 5 C s 334 -7.724426 12 C px
352 7.173709 13 H s 305 7.113760 11 C px
Vector 115 Occ=0.000000D+00 E= 4.161433D-01
MO Center= -6.5D-01, -2.6D-01, 7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.724192 11 C pz 220 15.592258 8 C pz
103 12.470658 4 C py 217 11.630293 8 C s
372 -10.049482 14 N s 130 -9.913128 5 C s
104 -9.466497 4 C pz 162 9.400641 6 C pz
101 -8.938789 4 C s 160 8.562661 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180538D-01
MO Center= 2.3D-01, 9.8D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.221516 10 C s 335 5.364080 12 C py
336 -5.101979 12 C pz 104 4.861718 4 C pz
133 -4.859307 5 C pz 305 4.490320 11 C px
352 -4.147880 13 H s 271 3.620847 10 C s
126 -3.228031 5 C s 449 3.232144 17 H s
Vector 117 Occ=0.000000D+00 E= 4.226234D-01
MO Center= -2.2D-01, -4.4D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.828862 6 C py 459 7.151117 18 H s
307 -7.001982 11 C pz 217 -6.959686 8 C s
45 5.891364 2 N py 14 5.794125 1 O s
305 5.711372 11 C px 306 5.290880 11 C py
103 -5.005778 4 C py 46 -4.767639 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.239634D-01
MO Center= -8.6D-01, -7.7D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.167584 6 C py 220 7.681267 8 C pz
103 7.035863 4 C py 307 -7.029913 11 C pz
459 6.356262 18 H s 372 -5.456132 14 N s
217 5.202958 8 C s 131 4.905791 5 C px
133 4.592213 5 C pz 335 -4.581298 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336573D-01
MO Center= -2.6D-01, -1.9D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.586389 14 N py 217 7.611034 8 C s
104 -6.939962 4 C pz 131 6.372809 5 C px
219 -6.330923 8 C py 133 6.221477 5 C pz
306 -6.243469 11 C py 430 6.160091 16 O s
401 -6.115951 15 O s 449 -4.565718 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386534D-01
MO Center= 2.6D-01, -3.3D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.057317 5 C py 220 8.066665 8 C pz
217 6.161888 8 C s 449 6.133798 17 H s
162 6.035393 6 C pz 336 -5.565576 12 C pz
161 -5.285405 6 C py 160 5.232441 6 C px
126 -4.979883 5 C s 102 4.814678 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430439D-01
MO Center= -2.5D-01, 3.6D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.959484 12 C py 306 -8.283015 11 C py
219 7.957003 8 C py 46 -5.673214 2 N pz
72 -4.301179 3 O s 45 4.167629 2 N py
329 4.132143 12 C s 275 4.061798 10 C s
104 3.991280 4 C pz 14 3.714174 1 O s
Vector 122 Occ=0.000000D+00 E= 4.453838D-01
MO Center= -9.7D-02, 1.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.535333 6 C pz 132 10.334864 5 C py
131 8.945746 5 C px 219 -8.472975 8 C py
217 7.715745 8 C s 220 7.563631 8 C pz
130 -6.312053 5 C s 305 -5.930393 11 C px
101 -5.857056 4 C s 160 5.801070 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512401D-01
MO Center= -4.1D-02, -3.6D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.381627 4 C pz 220 -8.719159 8 C pz
133 -7.168749 5 C pz 219 7.159580 8 C py
372 -7.193661 14 N s 374 6.804726 14 N py
336 -6.474326 12 C pz 335 5.562464 12 C py
430 5.367565 16 O s 306 -5.330033 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527395D-01
MO Center= -1.1D+00, -1.4D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.523975 10 C s 218 9.175468 8 C px
220 -7.319874 8 C pz 160 -6.935955 6 C px
375 5.727117 14 N pz 305 -5.381724 11 C px
130 4.980975 5 C s 372 -4.843244 14 N s
307 -4.534753 11 C pz 430 4.510522 16 O s
Vector 125 Occ=0.000000D+00 E= 4.584051D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.846668 8 C pz 307 -9.563543 11 C pz
217 7.441338 8 C s 159 7.027093 6 C s
188 -4.915630 7 O s 131 4.693596 5 C px
213 4.160524 8 C s 499 -4.028515 22 H s
248 -4.000061 9 O py 373 -3.994113 14 N px
Vector 126 Occ=0.000000D+00 E= 4.639404D-01
MO Center= -5.4D-01, 5.5D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.020953 8 C pz 307 -8.386547 11 C pz
43 8.242272 2 N s 14 -5.972833 1 O s
162 -5.545241 6 C pz 372 -5.212049 14 N s
102 5.064669 4 C px 104 -4.811818 4 C pz
375 4.333967 14 N pz 335 4.127912 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673251D-01
MO Center= 2.6D-01, -3.8D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.926074 8 C s 103 13.940790 4 C py
219 -12.866357 8 C py 131 12.145175 5 C px
162 10.548092 6 C pz 130 -8.862920 5 C s
220 8.754834 8 C pz 101 -7.924482 4 C s
45 -7.577780 2 N py 159 7.543712 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743332D-01
MO Center= -4.4D-02, -3.7D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.337819 5 C px 43 10.250504 2 N s
162 8.619213 6 C pz 217 7.063670 8 C s
336 -7.046208 12 C pz 72 -5.904054 3 O s
133 5.352452 5 C pz 449 -5.315085 17 H s
219 -4.896563 8 C py 102 -4.866175 4 C px
Vector 129 Occ=0.000000D+00 E= 4.777652D-01
MO Center= -1.9D-01, -3.6D-02, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.019708 8 C pz 131 9.144352 5 C px
217 7.547079 8 C s 43 6.988796 2 N s
372 -6.782720 14 N s 101 -6.540030 4 C s
130 -5.776569 5 C s 103 5.313184 4 C py
375 -5.299426 14 N pz 132 5.145698 5 C py
Vector 130 Occ=0.000000D+00 E= 4.815238D-01
MO Center= 1.0D-01, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.470151 8 C pz 104 11.446815 4 C pz
131 -9.539814 5 C px 372 -9.517301 14 N s
307 8.901463 11 C pz 217 -7.934377 8 C s
130 6.803220 5 C s 162 -6.684694 6 C pz
132 -6.620394 5 C py 160 -6.541037 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866235D-01
MO Center= -8.8D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.233230 14 N s 43 7.917485 2 N s
430 -6.038715 16 O s 161 5.661398 6 C py
220 -5.674361 8 C pz 307 5.376837 11 C pz
459 4.299708 18 H s 219 -4.131870 8 C py
335 3.993276 12 C py 218 -3.938865 8 C px
Vector 132 Occ=0.000000D+00 E= 4.928215D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.932092 6 C px 131 14.804847 5 C px
217 13.688060 8 C s 220 12.295818 8 C pz
132 11.935895 5 C py 101 -10.465022 4 C s
133 9.724545 5 C pz 130 -9.559854 5 C s
162 9.569907 6 C pz 334 -9.492546 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993005D-01
MO Center= -7.2D-01, -2.4D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.623585 14 N s 162 -7.872701 6 C pz
220 -7.900520 8 C pz 218 7.764754 8 C px
188 7.257139 7 O s 217 -7.058915 8 C s
307 6.507010 11 C pz 401 -6.439486 15 O s
430 -6.208148 16 O s 160 -5.870583 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043022D-01
MO Center= 1.3D-02, 4.6D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.995054 14 N s 43 12.901100 2 N s
103 -8.567264 4 C py 217 -8.479894 8 C s
72 -8.111293 3 O s 131 -7.666052 5 C px
160 -7.558890 6 C px 430 -6.806415 16 O s
401 -5.747853 15 O s 130 5.714857 5 C s
center of mass
--------------
x = -0.11412566 y = -0.08210922 z = 0.03862741
moments of inertia (a.u.)
------------------
4217.439296677972 -834.254358946579 -1137.994196568476
-834.254358946579 4203.119568509997 -245.037830086563
-1137.994196568476 -245.037830086563 2946.345175616149
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.094100 7.886654 7.886654 -15.679209
1 0 1 0 -0.966260 9.035763 9.035763 -19.037786
1 0 0 1 -0.621958 -1.744494 -1.744494 2.867029
2 2 0 0 -83.687233 -417.342330 -417.342330 750.997428
2 1 1 0 -8.188703 -221.797453 -221.797453 435.406202
2 1 0 1 -9.496532 -290.531566 -290.531566 571.566601
2 0 2 0 -73.966697 -442.794186 -442.794186 811.621675
2 0 1 1 3.321039 -70.553009 -70.553009 144.427058
2 0 0 2 -90.490782 -752.729659 -752.729659 1414.968536
Line search:
step= 1.00 grad=-4.2D-07 hess= 1.5D-07 energy= -831.899559 mode=accept
new step= 1.00 predicted energy= -831.899559
--------
Step 33
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30783032 0.37229068 3.03259710
2 N 7.0000 1.88316004 0.97886349 2.04630756
3 O 8.0000 2.31460223 2.08402988 1.70925253
4 C 6.0000 0.82364029 0.35894550 1.24417342
5 C 6.0000 0.31038726 -0.86043553 1.64898946
6 C 6.0000 -0.91165244 -1.37527589 1.00200485
7 O 8.0000 -2.17408371 -0.96218074 1.71135757
8 C 6.0000 -0.91842400 -0.97955694 -0.42862741
9 O 8.0000 -1.63600842 -1.78217679 -1.29146286
10 C 6.0000 -0.86299359 -2.75441547 -1.99124017
11 C 6.0000 -0.37366273 0.24697826 -0.79171149
12 C 6.0000 0.43865417 1.00416862 0.06780979
13 H 1.0000 0.79407466 1.97891008 -0.20474237
14 N 7.0000 -0.60723193 0.81218477 -2.11904180
15 O 8.0000 -0.73039318 2.03509616 -2.21016207
16 O 8.0000 -0.66130232 0.05798733 -3.09043094
17 H 1.0000 0.74355453 -1.38104184 2.48659662
18 H 1.0000 -0.99013561 -2.45890391 1.08569610
19 H 1.0000 -2.12786928 -0.00358123 1.78826110
20 H 1.0000 -1.56167330 -3.32094051 -2.60608306
21 H 1.0000 -0.36648905 -3.43366910 -1.29116684
22 H 1.0000 -0.12089279 -2.27529819 -2.62985655
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.1685006878
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.6792093907 -19.0377861005 2.8670291804
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.78711E-07
Largest S eigenvalue : 6.11577E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.79D-07 1.54D-06 2.25D-06 5.55D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4136.0
Time prior to 1st pass: 4136.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995587733 -1.86D+03 3.22D-07 1.31D-08 4145.7
d= 0,ls=0.0,diis 2 -831.8995587713 1.97D-09 7.28D-07 3.00D-08 4155.5
Total DFT energy = -831.899558771315
One electron energy = -3197.000557696709
Coulomb energy = 1442.041801386665
Exchange-Corr. energy = -106.109303149034
Nuclear repulsion energy = 1029.168500687764
Numeric. integr. density = 112.000027603647
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004207D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565189 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107895D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389620 14 N s 422 0.269326 16 O s
393 0.265909 15 O s 368 0.164131 14 N s
426 0.158408 16 O s 397 0.152431 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101829D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390581 2 N s 6 0.267775 1 O s
64 0.267334 3 O s 10 0.157256 1 O s
68 0.156233 3 O s 39 0.150544 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396891D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.438654 9 O s 242 0.276630 9 O s
393 -0.181814 15 O s 422 0.159125 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304730D-01
MO Center= -8.3D-01, 3.2D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.322447 16 O s 393 0.310529 15 O s
238 0.240260 9 O s 426 -0.231531 16 O s
397 0.218812 15 O s 366 0.165046 14 N py
242 0.159463 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264685D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357361 1 O s 64 -0.357653 3 O s
10 0.264387 1 O s 68 -0.264702 3 O s
37 -0.164498 2 N py
Vector 21 Occ=2.000000D+00 E=-8.710423D-01
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503095 7 O s 184 0.347947 7 O s
176 -0.170751 7 O s 151 0.168426 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489963D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251225 11 C s 93 0.241338 4 C s
325 0.212383 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938402D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248529 4 C s 296 -0.242533 11 C s
372 0.158013 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439660D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267296 6 C s 209 0.203638 8 C s
122 0.161254 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000381D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351315 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759329D-01
MO Center= 8.4D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286717 12 C s 364 -0.221113 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361736D-01
MO Center= 3.8D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211034 5 C s 209 0.207126 8 C s
267 0.199228 10 C s 35 0.194694 2 N s
238 -0.163766 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008368D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249946 6 C s 325 0.171879 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587384D-01
MO Center= 4.1D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218107 16 O s 422 0.200841 16 O s
364 -0.195772 14 N s 397 0.169039 15 O s
393 0.159464 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449310D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191393 1 O s 68 0.182144 3 O s
6 0.174796 1 O s 64 0.165737 3 O s
35 -0.162238 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170751D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272637 14 N px 361 0.179426 14 N px
220 0.176947 8 C pz 369 0.172438 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087525D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228692 2 N px 38 -0.194244 2 N pz
32 0.150124 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041512D-01
MO Center= -4.4D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142947 9 O pz 240 0.138709 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015589D-01
MO Center= 7.7D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215045 15 O s 366 0.197138 14 N py
395 -0.184262 15 O py 426 0.181850 16 O s
393 -0.178718 15 O s 425 -0.156276 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929368D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224922 1 O s 68 -0.196024 3 O s
6 0.180106 1 O s 9 0.161329 1 O pz
37 0.158101 2 N py 64 -0.155902 3 O s
38 -0.153456 2 N pz 66 -0.153476 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814856D-01
MO Center= 2.9D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188283 4 C s
Vector 37 Occ=2.000000D+00 E=-3.682401D-01
MO Center= -1.2D+00, -7.7D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212151 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551835D-01
MO Center= -5.2D-01, -1.1D+00, -3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160160 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493784D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192713 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186168D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150526 10 C py
Vector 41 Occ=2.000000D+00 E=-3.078656D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184425 6 C py 181 0.160454 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015909D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.146925 12 C py 123 0.133829 5 C px
209 0.133490 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629207D-01
MO Center= -9.1D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166527 17 H s 125 0.154893 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441559D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243150 9 O px 243 0.213364 9 O px
235 0.167760 9 O px 268 -0.159403 10 C px
477 0.157378 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354454D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178374 7 O py 184 -0.175253 7 O s
457 0.154358 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171994D-01
MO Center= -3.4D-01, 7.0D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.145015 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020573D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.225122 15 O px 398 0.203279 15 O px
425 0.177657 16 O pz 423 -0.164113 16 O px
396 0.158530 15 O pz 429 0.156745 16 O pz
390 0.155330 15 O px 427 -0.150090 16 O px
Vector 48 Occ=2.000000D+00 E=-1.974829D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244854 16 O px 372 0.237741 14 N s
427 -0.223725 16 O px 394 0.207678 15 O px
398 0.190490 15 O px 307 0.181953 11 C pz
419 -0.168651 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947753D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236806 3 O px 69 0.216522 3 O px
7 -0.201460 1 O px 9 0.184594 1 O pz
11 -0.184033 1 O px 13 0.166494 1 O pz
67 -0.165533 3 O pz 61 0.162927 3 O px
71 -0.150754 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923409D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188630 3 O pz 7 0.182394 1 O px
71 0.180714 3 O pz 11 0.164424 1 O px
43 0.164118 2 N s 65 0.162129 3 O px
396 0.154779 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795185D-01
MO Center= -7.3D-01, 2.1D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.235173 16 O py 396 0.225244 15 O pz
400 0.212792 15 O pz 428 0.211775 16 O py
420 0.164777 16 O py 392 0.155674 15 O pz
219 0.151945 8 C py
Vector 52 Occ=2.000000D+00 E=-1.752401D-01
MO Center= -1.1D+00, -5.5D-01, -6.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.175064 8 C py 162 0.171114 6 C pz
396 0.171959 15 O pz 183 0.168945 7 O pz
400 0.160904 15 O pz 187 0.158691 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715916D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261888 1 O py 67 -0.254890 3 O pz
12 0.237628 1 O py 71 -0.233825 3 O pz
4 0.183097 1 O py 131 -0.181832 5 C px
7 0.177896 1 O px 63 -0.177334 3 O pz
11 0.171982 1 O px 65 -0.162815 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441564D-01
MO Center= -1.4D+00, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.254894 7 O pz 187 0.249759 7 O pz
241 -0.198151 9 O pz 245 -0.197334 9 O pz
179 0.177559 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.308789D-01
MO Center= -1.1D-01, -5.3D-02, 9.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181051 11 C px
Vector 56 Occ=2.000000D+00 E=-4.974488D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182741 8 C px 214 0.181876 8 C px
330 -0.182507 12 C px 326 -0.176123 12 C px
219 -0.151932 8 C py
Vector 57 Occ=0.000000D+00 E= 3.324147D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280987 8 C pz 40 -0.246162 2 N px
161 0.229018 6 C py 36 -0.211509 2 N px
42 0.203568 2 N pz 38 0.173716 2 N pz
69 0.164469 3 O px 162 0.163218 6 C pz
11 0.160632 1 O px 41 0.156430 2 N py
Vector 58 Occ=0.000000D+00 E= 3.644433D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.356506 14 N px 275 0.318932 10 C s
365 0.304685 14 N px 372 -0.260467 14 N s
427 -0.238167 16 O px 398 -0.235607 15 O px
271 0.227798 10 C s 499 -0.216092 22 H s
307 -0.212924 11 C pz 423 -0.209576 16 O px
Vector 59 Occ=0.000000D+00 E= 8.281516D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312206 10 C s 479 -2.062995 20 H s
220 1.752621 8 C pz 489 -1.673561 21 H s
219 1.301305 8 C py 499 -1.289318 22 H s
161 -1.148765 6 C py 459 -1.134617 18 H s
271 0.907850 10 C s 372 -0.851214 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034767D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.813973 17 H s 133 -2.753956 5 C pz
479 -2.412242 20 H s 459 2.286186 18 H s
131 -2.177546 5 C px 275 2.015038 10 C s
102 1.803411 4 C px 161 1.801540 6 C py
217 -1.505246 8 C s 43 -1.398104 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103565D-01
MO Center= -1.3D+00, -3.0D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.012399 13 H s 161 2.814180 6 C py
459 2.411935 18 H s 335 2.346785 12 C py
479 -2.177012 20 H s 489 2.093547 21 H s
469 -1.825801 19 H s 133 -1.261106 5 C pz
449 1.189324 17 H s 131 -1.085053 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165459D-01
MO Center= -3.8D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.391992 10 C s 459 3.757141 18 H s
479 3.466136 20 H s 499 -3.419624 22 H s
219 2.968898 8 C py 335 2.947625 12 C py
352 -2.961306 13 H s 217 -2.479530 8 C s
489 -2.474498 21 H s 103 -1.980858 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281174D-01
MO Center= -4.4D-01, 9.9D-02, 3.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.238912 13 H s 335 -3.197669 12 C py
275 2.977080 10 C s 220 2.892590 8 C pz
479 2.600293 20 H s 449 2.561964 17 H s
489 -2.344601 21 H s 307 -2.312806 11 C pz
469 -2.004166 19 H s 333 -1.858749 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300062D-01
MO Center= 6.0D-01, -1.4D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.464853 17 H s 133 -5.252936 5 C pz
459 -4.769008 18 H s 352 -4.493744 13 H s
131 -4.388946 5 C px 161 -4.202112 6 C py
335 3.813447 12 C py 219 2.755790 8 C py
132 2.128587 5 C py 104 1.961126 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377265D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.524276 18 H s 499 3.271100 22 H s
489 -2.685982 21 H s 352 -2.385103 13 H s
161 2.266532 6 C py 335 1.687037 12 C py
278 1.166952 10 C pz 449 -1.074807 17 H s
334 0.901309 12 C px 131 0.855489 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415428D-01
MO Center= -2.6D-01, -8.6D-01, -6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.891934 18 H s 161 3.051063 6 C py
499 2.417229 22 H s 104 -2.267252 4 C pz
489 -1.781274 21 H s 307 -1.772335 11 C pz
479 -1.568166 20 H s 219 -1.501016 8 C py
305 -1.422413 11 C px 372 -1.324626 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473229D-01
MO Center= -1.1D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.929917 18 H s 219 4.795506 8 C py
43 -3.854827 2 N s 275 3.868458 10 C s
217 -3.131087 8 C s 130 3.024509 5 C s
131 -3.035947 5 C px 104 2.962994 4 C pz
277 2.969198 10 C py 372 -2.918063 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630129D-01
MO Center= 3.4D-01, 1.2D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.717441 2 N s 459 -4.679084 18 H s
102 -4.491446 4 C px 104 -4.246933 4 C pz
161 -3.854950 6 C py 307 -3.537014 11 C pz
449 3.521679 17 H s 489 2.883004 21 H s
372 -2.199921 14 N s 499 -2.183829 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800386D-01
MO Center= -2.5D-01, -1.8D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.771515 18 H s 449 -3.447754 17 H s
160 3.388214 6 C px 131 3.160673 5 C px
133 2.287755 5 C pz 372 2.130985 14 N s
307 2.096537 11 C pz 103 2.005137 4 C py
499 -1.971689 22 H s 335 -1.860243 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812017D-01
MO Center= 5.3D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.304825 6 C py 372 -3.980393 14 N s
307 -3.561373 11 C pz 479 3.502321 20 H s
489 -3.068130 21 H s 459 2.738742 18 H s
276 2.638147 10 C px 306 2.073844 11 C py
430 2.079069 16 O s 275 1.990147 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870642D-01
MO Center= -9.2D-02, 7.9D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.097125 11 C pz 372 5.948484 14 N s
217 -4.321285 8 C s 459 -4.199697 18 H s
161 -4.064225 6 C py 103 -3.678676 4 C py
352 3.603111 13 H s 304 -3.272566 11 C s
159 -2.885873 6 C s 277 2.664686 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902115D-01
MO Center= -3.2D-01, -1.2D+00, 4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.618153 10 C s 161 -5.616442 6 C py
220 4.968952 8 C pz 459 -4.975820 18 H s
219 3.840755 8 C py 278 2.687300 10 C pz
132 2.495087 5 C py 130 -2.461432 5 C s
306 -2.343396 11 C py 102 -2.180700 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979330D-01
MO Center= -8.1D-01, 5.3D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.883368 2 N s 220 -5.041355 8 C pz
275 -4.509422 10 C s 307 4.197771 11 C pz
372 3.988203 14 N s 103 -2.943585 4 C py
217 -2.951812 8 C s 102 -2.789631 4 C px
72 -2.611808 3 O s 160 -2.573662 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006807D-01
MO Center= -1.1D+00, -8.4D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.198466 8 C pz 489 4.181055 21 H s
162 3.964530 6 C pz 130 -3.628137 5 C s
131 3.484608 5 C px 101 -3.370384 4 C s
372 3.354486 14 N s 103 2.746396 4 C py
277 2.713412 10 C py 217 2.631528 8 C s
Vector 75 Occ=0.000000D+00 E= 2.009040D-01
MO Center= -3.7D-02, -2.4D+00, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.310231 10 C s 161 -7.033968 6 C py
459 -6.510088 18 H s 219 6.081770 8 C py
220 5.224084 8 C pz 43 5.045503 2 N s
102 -3.637956 4 C px 499 -3.618006 22 H s
103 -2.808285 4 C py 217 -2.347712 8 C s
Vector 76 Occ=0.000000D+00 E= 2.098035D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.919015 6 C pz 217 6.686109 8 C s
131 4.522735 5 C px 459 -4.519250 18 H s
275 -4.010428 10 C s 306 -3.697104 11 C py
159 3.587910 6 C s 336 -2.932720 12 C pz
489 2.794291 21 H s 102 -2.716781 4 C px
Vector 77 Occ=0.000000D+00 E= 2.148590D-01
MO Center= -4.8D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.470162 10 C s 372 -6.837226 14 N s
307 -6.547458 11 C pz 161 4.765696 6 C py
220 4.771992 8 C pz 479 -4.711276 20 H s
132 4.143379 5 C py 401 4.089149 15 O s
104 -3.768615 4 C pz 101 -3.729811 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196500D-01
MO Center= -3.5D-02, 5.6D-02, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.045185 10 C s 401 -4.796746 15 O s
372 3.776337 14 N s 334 -3.370445 12 C px
499 -3.339614 22 H s 132 3.247342 5 C py
102 3.045564 4 C px 305 2.930113 11 C px
374 2.725184 14 N py 489 -2.433090 21 H s
Vector 79 Occ=0.000000D+00 E= 2.210947D-01
MO Center= -5.5D-01, -5.7D-01, 4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -6.969794 14 N s 43 6.873565 2 N s
307 -6.607962 11 C pz 104 -6.412274 4 C pz
219 5.532589 8 C py 160 5.502946 6 C px
220 4.705180 8 C pz 479 3.562825 20 H s
275 3.543441 10 C s 336 3.309046 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286667D-01
MO Center= 3.2D-01, -7.8D-01, 3.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.895081 8 C py 275 10.591284 10 C s
217 -9.731781 8 C s 131 -7.725537 5 C px
335 7.572679 12 C py 103 -6.640029 4 C py
162 -6.567313 6 C pz 305 6.420784 11 C px
352 -5.424370 13 H s 133 -5.353576 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336760D-01
MO Center= 2.0D-01, -7.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.097956 10 C s 217 8.021494 8 C s
132 7.380325 5 C py 220 6.769888 8 C pz
131 6.167284 5 C px 104 -6.044830 4 C pz
219 -5.802526 8 C py 130 -5.426822 5 C s
159 5.115463 6 C s 305 -5.050646 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395931D-01
MO Center= 2.3D-01, 2.9D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.554885 2 N s 220 6.043374 8 C pz
102 -5.907730 4 C px 131 5.626060 5 C px
161 4.129731 6 C py 72 -3.862104 3 O s
101 -3.810951 4 C s 14 -3.636572 1 O s
104 -3.641739 4 C pz 218 3.452574 8 C px
Vector 83 Occ=0.000000D+00 E= 2.413645D-01
MO Center= 6.7D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.460082 12 C py 352 -8.295695 13 H s
43 6.191345 2 N s 218 5.431670 8 C px
275 -3.721197 10 C s 499 3.611038 22 H s
161 3.443613 6 C py 306 -3.361792 11 C py
334 3.265677 12 C px 305 -3.129668 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443070D-01
MO Center= -1.1D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.654876 10 C s 449 6.488682 17 H s
459 -5.806392 18 H s 217 -5.453629 8 C s
161 -4.839316 6 C py 103 -4.376968 4 C py
133 -4.094492 5 C pz 306 4.104231 11 C py
132 3.903312 5 C py 131 -3.806944 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517251D-01
MO Center= -7.6D-01, -7.8D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.937354 6 C pz 160 6.881727 6 C px
130 -6.237744 5 C s 335 -5.477531 12 C py
430 5.157881 16 O s 103 5.040808 4 C py
218 -4.518117 8 C px 219 -4.436385 8 C py
217 4.367168 8 C s 352 4.122962 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524937D-01
MO Center= 1.3D-01, -1.8D+00, 1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.874516 5 C pz 449 -10.032377 17 H s
459 8.725611 18 H s 43 6.771398 2 N s
161 6.578830 6 C py 131 6.282573 5 C px
104 -6.006330 4 C pz 275 5.559732 10 C s
220 3.321506 8 C pz 160 2.747619 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587325D-01
MO Center= 7.7D-02, -3.7D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.596079 6 C pz 131 10.511220 5 C px
220 9.525499 8 C pz 217 8.855638 8 C s
159 6.658699 6 C s 130 -6.543497 5 C s
104 -6.074868 4 C pz 101 -5.969783 4 C s
459 -5.967437 18 H s 103 5.913894 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678104D-01
MO Center= -3.5D-01, 6.7D-02, 4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.287097 5 C px 305 -9.429577 11 C px
162 7.543767 6 C pz 102 -7.470066 4 C px
132 6.227841 5 C py 372 -5.509848 14 N s
217 5.287531 8 C s 101 -4.556534 4 C s
219 -4.538675 8 C py 130 -4.394894 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682839D-01
MO Center= -4.1D-01, -8.7D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.687129 14 N s 160 7.981716 6 C px
162 7.207912 6 C pz 218 -6.218654 8 C px
130 -6.056592 5 C s 430 -5.705304 16 O s
489 -5.689939 21 H s 459 5.109393 18 H s
217 5.040928 8 C s 161 4.698099 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774753D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.654232 6 C pz 131 7.783323 5 C px
336 -7.745019 12 C pz 217 5.958710 8 C s
219 -4.761098 8 C py 307 4.690374 11 C pz
132 4.422866 5 C py 102 -4.152013 4 C px
352 -4.011800 13 H s 103 3.966993 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828198D-01
MO Center= 2.5D-01, -9.9D-01, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.788222 5 C py 14 6.750588 1 O s
336 -5.978807 12 C pz 45 5.918827 2 N py
334 -5.805075 12 C px 46 -5.359412 2 N pz
162 5.263540 6 C pz 218 -4.969169 8 C px
72 -4.605022 3 O s 160 4.597589 6 C px
Vector 92 Occ=0.000000D+00 E= 2.855309D-01
MO Center= -3.0D-01, -4.9D-02, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.470908 14 N s 220 -10.135362 8 C pz
307 9.387327 11 C pz 159 -5.096294 6 C s
132 -4.971038 5 C py 72 4.613051 3 O s
45 -4.570775 2 N py 217 -4.458618 8 C s
131 -4.379734 5 C px 401 -3.861807 15 O s
Vector 93 Occ=0.000000D+00 E= 2.867582D-01
MO Center= 2.0D-01, -2.4D-03, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.471313 5 C px 217 21.472366 8 C s
220 20.496173 8 C pz 132 18.741961 5 C py
104 -18.559088 4 C pz 162 18.032822 6 C pz
307 -17.738866 11 C pz 160 17.649924 6 C px
130 -15.786323 5 C s 101 -15.472758 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912848D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.114696 2 N s 102 -8.956607 4 C px
161 -8.214978 6 C py 219 8.255143 8 C py
372 6.736873 14 N s 306 -5.876829 11 C py
103 -5.712192 4 C py 14 -5.467174 1 O s
459 -5.189538 18 H s 335 5.138689 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957472D-01
MO Center= -2.1D-01, 7.7D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.905610 11 C pz 103 -10.731583 4 C py
161 -8.433896 6 C py 220 -8.106836 8 C pz
372 7.789472 14 N s 219 7.561957 8 C py
217 -7.476791 8 C s 45 6.835528 2 N py
72 -6.767553 3 O s 104 5.890506 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026516D-01
MO Center= 1.5D-02, -5.3D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.866186 2 N s 220 -10.165074 8 C pz
219 -9.145287 8 C py 372 -8.900895 14 N s
102 -8.795659 4 C px 306 7.756510 11 C py
275 -7.540233 10 C s 104 -6.940836 4 C pz
14 -6.748742 1 O s 307 -6.561627 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.070971D-01
MO Center= -2.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.728655 5 C px 372 13.355548 14 N s
307 11.802507 11 C pz 162 10.885159 6 C pz
219 -8.336704 8 C py 336 -8.262946 12 C pz
130 -8.132462 5 C s 217 7.980351 8 C s
43 6.752795 2 N s 101 -6.665008 4 C s
Vector 98 Occ=0.000000D+00 E= 3.143418D-01
MO Center= 4.8D-01, -4.6D-01, -9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.343360 8 C py 307 6.809410 11 C pz
372 6.560069 14 N s 161 -5.909383 6 C py
217 -5.627206 8 C s 131 -5.375698 5 C px
306 -5.052729 11 C py 103 -4.617021 4 C py
275 4.630447 10 C s 159 -4.563925 6 C s
Vector 99 Occ=0.000000D+00 E= 3.247367D-01
MO Center= 3.0D-01, 7.0D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.080671 2 N s 104 -6.017808 4 C pz
220 5.844907 8 C pz 372 -5.465248 14 N s
102 -4.666379 4 C px 162 4.678063 6 C pz
307 -4.391471 11 C pz 459 -3.917256 18 H s
97 -3.761589 4 C s 130 -3.478787 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305216D-01
MO Center= -5.0D-01, -5.5D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.678184 10 C s 219 10.818625 8 C py
162 -7.518199 6 C pz 336 7.226813 12 C pz
43 -7.070737 2 N s 307 -6.795362 11 C pz
217 -6.241016 8 C s 160 -5.926681 6 C px
130 5.649403 5 C s 220 5.519452 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.349571D-01
MO Center= 1.6D-01, -5.7D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.861745 8 C s 219 -18.105782 8 C py
103 15.037705 4 C py 43 -13.533441 2 N s
162 13.554517 6 C pz 131 12.323557 5 C px
160 12.031753 6 C px 130 -11.157181 5 C s
372 10.709296 14 N s 220 10.363609 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.405840D-01
MO Center= 3.9D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.279176 8 C s 104 10.193579 4 C pz
131 -9.976814 5 C px 372 9.248770 14 N s
162 -8.954361 6 C pz 219 8.629377 8 C py
220 -7.992919 8 C pz 307 7.805054 11 C pz
132 -7.211205 5 C py 160 -6.948667 6 C px
Vector 103 Occ=0.000000D+00 E= 3.455651D-01
MO Center= -5.3D-01, -5.8D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.642788 14 N s 43 7.152221 2 N s
401 -5.657429 15 O s 307 5.229011 11 C pz
304 -3.775403 11 C s 306 -3.660864 11 C py
213 -3.524469 8 C s 374 3.472089 14 N py
159 -3.429299 6 C s 102 -3.094917 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533841D-01
MO Center= -4.1D-01, -3.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.427661 10 C s 220 8.745666 8 C pz
307 -8.188965 11 C pz 104 -7.517164 4 C pz
43 6.406795 2 N s 336 5.623957 12 C pz
133 4.299325 5 C pz 306 3.791501 11 C py
271 3.708735 10 C s 305 -3.490786 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621342D-01
MO Center= -1.2D-01, -3.9D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.718774 8 C pz 275 12.942853 10 C s
131 11.175252 5 C px 307 -11.018834 11 C pz
132 10.137008 5 C py 101 -9.563548 4 C s
162 9.013172 6 C pz 130 -8.949238 5 C s
160 8.911031 6 C px 217 7.980899 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687771D-01
MO Center= -1.6D-01, -1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.051600 5 C px 217 9.390363 8 C s
372 -7.095960 14 N s 132 6.550386 5 C py
220 6.430555 8 C pz 162 6.374170 6 C pz
101 -6.114841 4 C s 305 -5.929947 11 C px
103 5.871529 4 C py 307 -5.896766 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.723673D-01
MO Center= -2.2D-01, 1.1D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.594485 14 N s 14 -4.069607 1 O s
46 4.029641 2 N pz 336 3.887041 12 C pz
133 3.743163 5 C pz 45 -3.630801 2 N py
104 -3.503418 4 C pz 307 3.489329 11 C pz
132 -3.201450 5 C py 72 3.182956 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792364D-01
MO Center= 2.0D-01, 5.7D-02, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.166049 12 C pz 131 -7.745334 5 C px
217 -7.245406 8 C s 103 -6.240754 4 C py
334 5.945761 12 C px 101 5.335387 4 C s
220 -5.257943 8 C pz 219 4.965477 8 C py
374 4.928093 14 N py 130 4.788191 5 C s
Vector 109 Occ=0.000000D+00 E= 3.811876D-01
MO Center= 5.7D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.722105 5 C px 220 13.676110 8 C pz
217 11.598826 8 C s 162 9.901047 6 C pz
132 9.809887 5 C py 104 -8.677658 4 C pz
306 -8.672678 11 C py 160 7.999419 6 C px
161 -8.004718 6 C py 101 -7.694330 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851928D-01
MO Center= -5.0D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.936806 5 C px 220 9.519519 8 C pz
130 -9.198753 5 C s 162 8.836394 6 C pz
217 8.657376 8 C s 336 -8.485011 12 C pz
160 8.220787 6 C px 275 -8.232772 10 C s
218 -8.006469 8 C px 101 -7.443077 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921971D-01
MO Center= 9.3D-03, -3.8D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.258436 10 C s 219 7.706419 8 C py
217 -7.639503 8 C s 132 -6.836685 5 C py
305 5.681878 11 C px 159 -4.366409 6 C s
307 4.363315 11 C pz 162 -4.281105 6 C pz
131 -3.871589 5 C px 459 3.860156 18 H s
Vector 112 Occ=0.000000D+00 E= 3.940912D-01
MO Center= 2.1D-01, 5.9D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.929091 6 C py 130 8.175887 5 C s
219 8.078816 8 C py 220 -7.953634 8 C pz
104 7.146292 4 C pz 101 6.574621 4 C s
307 5.556183 11 C pz 43 -5.316536 2 N s
162 -5.269722 6 C pz 372 -5.051611 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968481D-01
MO Center= 2.2D-01, 3.8D-01, 8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.918242 10 C s 220 9.689530 8 C pz
219 8.678489 8 C py 132 5.355058 5 C py
307 -4.764270 11 C pz 335 4.722980 12 C py
306 -4.259018 11 C py 130 -4.094540 5 C s
162 3.811367 6 C pz 305 3.661846 11 C px
Vector 114 Occ=0.000000D+00 E= 4.015989D-01
MO Center= -2.1D-01, -1.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.891821 10 C s 220 10.162950 8 C pz
218 -9.084901 8 C px 335 -9.005552 12 C py
161 -8.242133 6 C py 162 7.794531 6 C pz
130 -7.700602 5 C s 334 -7.724408 12 C px
352 7.173938 13 H s 305 7.113353 11 C px
Vector 115 Occ=0.000000D+00 E= 4.161428D-01
MO Center= -6.5D-01, -2.6D-01, 7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.724168 11 C pz 220 15.591897 8 C pz
103 12.470762 4 C py 217 11.629881 8 C s
372 -10.049308 14 N s 130 -9.913253 5 C s
104 -9.467395 4 C pz 162 9.400694 6 C pz
101 -8.938888 4 C s 160 8.561975 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180545D-01
MO Center= 2.2D-01, 9.8D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.222909 10 C s 335 5.364022 12 C py
336 -5.100893 12 C pz 104 4.859824 4 C pz
133 -4.858608 5 C pz 305 4.490182 11 C px
352 -4.148257 13 H s 271 3.621790 10 C s
126 -3.228306 5 C s 449 3.231650 17 H s
Vector 117 Occ=0.000000D+00 E= 4.226243D-01
MO Center= -2.2D-01, -4.4D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.836048 6 C py 459 7.155894 18 H s
307 -7.007746 11 C pz 217 -6.956215 8 C s
45 5.888433 2 N py 14 5.792168 1 O s
305 5.710560 11 C px 306 5.291548 11 C py
103 -5.000712 4 C py 46 -4.766994 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.239630D-01
MO Center= -8.6D-01, -7.7D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.159329 6 C py 220 7.678743 8 C pz
103 7.038438 4 C py 307 -7.023651 11 C pz
459 6.350527 18 H s 372 -5.454095 14 N s
217 5.207313 8 C s 131 4.907778 5 C px
133 4.592633 5 C pz 335 -4.581536 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336575D-01
MO Center= -2.6D-01, -1.9D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.586515 14 N py 217 7.613315 8 C s
104 -6.940192 4 C pz 131 6.373764 5 C px
219 -6.331739 8 C py 133 6.220804 5 C pz
306 -6.244509 11 C py 430 6.160232 16 O s
401 -6.116256 15 O s 449 -4.564913 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386541D-01
MO Center= 2.6D-01, -3.3D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.057494 5 C py 220 8.066128 8 C pz
217 6.160458 8 C s 449 6.134781 17 H s
162 6.034841 6 C pz 336 -5.566561 12 C pz
161 -5.286502 6 C py 160 5.232145 6 C px
126 -4.980360 5 C s 102 4.815101 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430434D-01
MO Center= -2.5D-01, 3.6D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.959475 12 C py 306 -8.283394 11 C py
219 7.956358 8 C py 46 -5.674083 2 N pz
72 -4.301515 3 O s 45 4.167579 2 N py
329 4.132664 12 C s 275 4.060986 10 C s
104 3.991090 4 C pz 14 3.714288 1 O s
Vector 122 Occ=0.000000D+00 E= 4.453829D-01
MO Center= -9.7D-02, 1.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.535001 6 C pz 132 10.335288 5 C py
131 8.945346 5 C px 219 -8.474647 8 C py
217 7.714770 8 C s 220 7.564303 8 C pz
130 -6.312141 5 C s 305 -5.930771 11 C px
101 -5.856833 4 C s 160 5.801056 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512402D-01
MO Center= -4.2D-02, -3.6D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.380458 4 C pz 220 -8.721650 8 C pz
133 -7.168998 5 C pz 372 -7.196152 14 N s
219 7.156139 8 C py 374 6.804136 14 N py
336 -6.471178 12 C pz 335 5.562269 12 C py
430 5.369672 16 O s 306 -5.326652 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527373D-01
MO Center= -1.1D+00, -1.4D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.521900 10 C s 218 9.175478 8 C px
220 -7.315139 8 C pz 160 -6.933257 6 C px
375 5.726577 14 N pz 305 -5.384421 11 C px
130 4.979467 5 C s 372 -4.838904 14 N s
307 -4.535815 11 C pz 430 4.507725 16 O s
Vector 125 Occ=0.000000D+00 E= 4.584032D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.847695 8 C pz 307 -9.564548 11 C pz
217 7.441791 8 C s 159 7.027672 6 C s
188 -4.915986 7 O s 131 4.693612 5 C px
213 4.160815 8 C s 499 -4.028467 22 H s
248 -3.999867 9 O py 373 -3.994033 14 N px
Vector 126 Occ=0.000000D+00 E= 4.639389D-01
MO Center= -5.4D-01, 5.5D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.021284 8 C pz 307 -8.386123 11 C pz
43 8.242001 2 N s 14 -5.973257 1 O s
162 -5.545022 6 C pz 372 -5.211289 14 N s
102 5.064395 4 C px 104 -4.812355 4 C pz
375 4.333951 14 N pz 335 4.127713 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673255D-01
MO Center= 2.6D-01, -3.8D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.926925 8 C s 103 13.941601 4 C py
219 -12.866300 8 C py 131 12.145680 5 C px
162 10.547747 6 C pz 130 -8.863565 5 C s
220 8.757207 8 C pz 101 -7.925179 4 C s
45 -7.579004 2 N py 159 7.544632 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743336D-01
MO Center= -4.4D-02, -3.7D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.334528 5 C px 43 10.247290 2 N s
162 8.618166 6 C pz 217 7.060197 8 C s
336 -7.045655 12 C pz 72 -5.902883 3 O s
133 5.350284 5 C pz 449 -5.314848 17 H s
219 -4.896717 8 C py 102 -4.865681 4 C px
Vector 129 Occ=0.000000D+00 E= 4.777642D-01
MO Center= -1.9D-01, -3.7D-02, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.019796 8 C pz 131 9.145630 5 C px
217 7.547224 8 C s 43 6.991445 2 N s
372 -6.786807 14 N s 101 -6.539943 4 C s
130 -5.775703 5 C s 103 5.312962 4 C py
375 -5.299843 14 N pz 132 5.144949 5 C py
Vector 130 Occ=0.000000D+00 E= 4.815231D-01
MO Center= 1.0D-01, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.468945 8 C pz 104 11.447440 4 C pz
131 -9.540446 5 C px 372 -9.519133 14 N s
307 8.899383 11 C pz 217 -7.933623 8 C s
130 6.803226 5 C s 162 -6.685518 6 C pz
132 -6.621068 5 C py 160 -6.541991 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866246D-01
MO Center= -8.8D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.231405 14 N s 43 7.920378 2 N s
430 -6.039460 16 O s 161 5.660973 6 C py
220 -5.675493 8 C pz 307 5.379234 11 C pz
459 4.299987 18 H s 219 -4.130952 8 C py
335 3.993359 12 C py 218 -3.936780 8 C px
Vector 132 Occ=0.000000D+00 E= 4.928222D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.932490 6 C px 131 14.806555 5 C px
217 13.689329 8 C s 220 12.296529 8 C pz
132 11.936578 5 C py 101 -10.465899 4 C s
133 9.725227 5 C pz 130 -9.560713 5 C s
162 9.571188 6 C pz 334 -9.492937 12 C px
Vector 133 Occ=0.000000D+00 E= 4.992996D-01
MO Center= -7.2D-01, -2.4D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.619894 14 N s 162 -7.872751 6 C pz
220 -7.900001 8 C pz 218 7.765493 8 C px
188 7.257484 7 O s 217 -7.058243 8 C s
307 6.506098 11 C pz 401 -6.438141 15 O s
430 -6.206604 16 O s 160 -5.870975 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043015D-01
MO Center= 1.3D-02, 4.7D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.998909 14 N s 43 12.901147 2 N s
103 -8.568398 4 C py 217 -8.481972 8 C s
72 -8.110947 3 O s 131 -7.667871 5 C px
160 -7.560309 6 C px 430 -6.807801 16 O s
401 -5.749787 15 O s 130 5.716138 5 C s
center of mass
--------------
x = -0.11412566 y = -0.08210922 z = 0.03862741
moments of inertia (a.u.)
------------------
4217.439296677972 -834.254358946579 -1137.994196568476
-834.254358946579 4203.119568509997 -245.037830086563
-1137.994196568476 -245.037830086563 2946.345175616149
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.094392 7.886801 7.886801 -15.679209
1 0 1 0 -0.966554 9.035616 9.035616 -19.037786
1 0 0 1 -0.621605 -1.744317 -1.744317 2.867029
2 2 0 0 -83.687885 -417.342656 -417.342656 750.997428
2 1 1 0 -8.188985 -221.797593 -221.797593 435.406202
2 1 0 1 -9.496285 -290.531443 -290.531443 571.566601
2 0 2 0 -73.966956 -442.794316 -442.794316 811.621675
2 0 1 1 3.321285 -70.552886 -70.552886 144.427058
2 0 0 2 -90.489157 -752.728847 -752.728847 1414.968536
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.361167 0.703527 5.730778 0.000052 -0.000077 0.000118
2 N 3.558656 1.849784 3.866961 -0.000016 0.000172 -0.000174
3 O 4.373964 3.938245 3.230019 -0.000044 -0.000101 0.000034
4 C 1.556454 0.678309 2.351147 -0.000010 0.000026 0.000006
5 C 0.586547 -1.625987 3.116138 0.000046 -0.000011 -0.000091
6 C -1.722773 -2.598895 1.893515 -0.000052 0.000019 0.000026
7 O -4.108422 -1.818258 3.233997 -0.000010 -0.000014 -0.000032
8 C -1.735570 -1.851094 -0.809988 -0.000017 0.000037 0.000037
9 O -3.091608 -3.367826 -2.440511 -0.000068 0.000008 -0.000002
10 C -1.630821 -5.205090 -3.762898 0.000050 -0.000050 -0.000042
11 C -0.706120 0.466721 -1.496118 0.000128 0.000020 -0.000001
12 C 0.828936 1.897604 0.128142 -0.000004 0.000023 0.000025
13 H 1.500584 3.739598 -0.386907 -0.000032 -0.000070 -0.000017
14 N -1.147502 1.534807 -4.004408 -0.000020 0.000199 0.000070
15 O -1.380243 3.845774 -4.176601 0.000007 -0.000125 0.000019
16 O -1.249680 0.109580 -5.840068 -0.000001 -0.000062 -0.000073
17 H 1.405114 -2.609791 4.698986 -0.000015 0.000014 0.000066
18 H -1.871085 -4.646655 2.051668 0.000006 -0.000016 -0.000000
19 H -4.021090 -0.006768 3.379323 0.000011 -0.000009 0.000026
20 H -2.951135 -6.275668 -4.924783 -0.000010 0.000001 -0.000003
21 H -0.692564 -6.488694 -2.439952 -0.000006 -0.000006 0.000011
22 H -0.228454 -4.299690 -4.969708 0.000006 0.000022 -0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.75 |
----------------------------------------
| WALL | 0.01 | 19.48 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 33 -831.89955877 -2.9D-07 0.00015 0.00003 0.00171 0.00418 4371.7
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 1.23331 0.00015
2 Stretch 2 3 1.23335 -0.00011
3 Stretch 2 4 1.46639 -0.00002
4 Stretch 4 5 1.38354 0.00001
5 Stretch 4 12 1.39584 -0.00003
6 Stretch 5 6 1.47548 0.00002
7 Stretch 5 17 1.07715 0.00004
8 Stretch 6 7 1.50584 -0.00001
9 Stretch 6 8 1.48437 0.00000
10 Stretch 6 18 1.08969 0.00002
11 Stretch 7 19 0.96279 -0.00001
12 Stretch 8 9 1.37971 0.00005
13 Stretch 8 11 1.39032 0.00002
14 Stretch 9 10 1.42565 0.00006
15 Stretch 10 20 1.08956 0.00001
16 Stretch 10 21 1.09453 0.00001
17 Stretch 10 22 1.09000 0.00001
18 Stretch 11 12 1.40427 -0.00006
19 Stretch 11 14 1.46144 -0.00001
20 Stretch 12 13 1.07272 -0.00007
21 Stretch 14 15 1.23247 -0.00013
22 Stretch 14 16 1.23099 0.00010
23 Bend 1 2 3 122.60256 0.00000
24 Bend 1 2 4 118.57619 -0.00000
25 Bend 2 4 5 118.72307 0.00001
26 Bend 2 4 12 117.70187 -0.00001
27 Bend 3 2 4 118.82125 -0.00000
28 Bend 4 5 6 119.10943 -0.00001
29 Bend 4 5 17 120.28578 0.00000
30 Bend 4 12 11 115.22264 0.00002
31 Bend 4 12 13 122.87249 0.00001
32 Bend 5 4 12 123.48175 0.00000
33 Bend 5 6 7 113.08358 0.00001
34 Bend 5 6 8 109.47372 -0.00002
35 Bend 5 6 18 111.89872 0.00001
36 Bend 6 5 17 120.35795 0.00001
37 Bend 6 7 19 105.69520 0.00000
38 Bend 6 8 9 116.74513 0.00001
39 Bend 6 8 11 119.01878 -0.00001
40 Bend 7 6 8 112.15144 0.00001
41 Bend 7 6 18 100.15097 -0.00001
42 Bend 8 6 18 109.80398 0.00001
43 Bend 8 9 10 114.94022 -0.00001
44 Bend 8 11 12 122.85379 0.00002
45 Bend 8 11 14 121.04763 -0.00001
46 Bend 9 8 11 123.61913 -0.00000
47 Bend 9 10 20 106.49195 -0.00000
48 Bend 9 10 21 110.80740 -0.00000
49 Bend 9 10 22 110.91464 -0.00001
50 Bend 11 12 13 121.74248 -0.00003
51 Bend 11 14 15 117.83098 -0.00000
52 Bend 11 14 16 119.12837 -0.00000
53 Bend 12 11 14 116.09260 -0.00001
54 Bend 15 14 16 123.03786 0.00001
55 Bend 20 10 21 109.21659 0.00000
56 Bend 20 10 22 109.54296 0.00001
57 Bend 21 10 22 109.79672 0.00001
58 Torsion 1 2 4 5 2.12356 0.00000
59 Torsion 1 2 4 12 -174.48765 0.00000
60 Torsion 2 4 5 6 168.96114 -0.00000
61 Torsion 2 4 5 17 -5.35230 0.00001
62 Torsion 2 4 12 11 167.71530 -0.00001
63 Torsion 2 4 12 13 -7.72170 0.00000
64 Torsion 3 2 4 5 -177.89771 0.00000
65 Torsion 3 2 4 12 5.49109 0.00000
66 Torsion 4 5 6 7 -91.16361 -0.00000
67 Torsion 4 5 6 8 34.67097 -0.00000
68 Torsion 4 5 6 18 156.63894 -0.00000
69 Torsion 4 12 11 8 8.81300 0.00001
70 Torsion 4 12 11 14 -170.30443 -0.00000
71 Torsion 5 4 12 11 -8.72141 -0.00000
72 Torsion 5 4 12 13 175.84158 0.00000
73 Torsion 5 6 7 19 53.38221 -0.00002
74 Torsion 5 6 8 9 154.18955 0.00001
75 Torsion 5 6 8 11 -34.48585 0.00001
76 Torsion 6 5 4 12 -14.63642 -0.00001
77 Torsion 6 8 9 10 -97.02530 -0.00001
78 Torsion 6 8 11 12 14.25645 -0.00000
79 Torsion 6 8 11 14 -166.66872 0.00001
80 Torsion 7 6 5 17 83.14562 -0.00001
81 Torsion 7 6 8 9 -79.44332 0.00000
82 Torsion 7 6 8 11 91.88128 0.00001
83 Torsion 8 6 5 17 -151.01979 -0.00001
84 Torsion 8 6 7 19 -71.00451 -0.00000
85 Torsion 8 9 10 20 178.59736 0.00000
86 Torsion 8 9 10 21 59.93036 0.00000
87 Torsion 8 9 10 22 -62.28435 0.00000
88 Torsion 8 11 12 13 -175.69333 0.00000
89 Torsion 8 11 14 15 144.22957 -0.00001
90 Torsion 8 11 14 16 -36.35979 -0.00001
91 Torsion 9 8 6 18 30.97353 0.00000
92 Torsion 9 8 11 12 -175.05235 0.00000
93 Torsion 9 8 11 14 4.02248 0.00001
94 Torsion 10 9 8 11 92.08840 -0.00001
95 Torsion 11 8 6 18 -157.70188 0.00001
96 Torsion 12 4 5 17 171.05014 0.00000
97 Torsion 12 11 14 15 -36.63581 -0.00000
98 Torsion 12 11 14 16 142.77482 0.00000
99 Torsion 13 12 11 14 5.18925 -0.00001
100 Torsion 17 5 6 18 -29.05183 -0.00001
101 Torsion 18 6 7 19 172.60349 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.79507E-07
Largest S eigenvalue : 6.11639E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.80D-07 1.54D-06 2.25D-06 5.55D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4177.3
Time prior to 1st pass: 4177.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995576642 -1.86D+03 1.26D-05 8.72D-06 4187.1
d= 0,ls=0.0,diis 2 -831.8995589446 -1.28D-06 3.68D-06 5.18D-07 4196.9
d= 0,ls=0.0,diis 3 -831.8995586597 2.85D-07 2.64D-06 2.92D-06 4206.6
Total DFT energy = -831.899558659666
One electron energy = -3197.017547269645
Coulomb energy = 1442.051413837591
Exchange-Corr. energy = -106.109405911985
Nuclear repulsion energy = 1029.175980684372
Numeric. integr. density = 112.000027024674
Total iterative time = 29.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004212D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107873D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389618 14 N s 422 0.269289 16 O s
393 0.265942 15 O s 368 0.164122 14 N s
426 0.158390 16 O s 397 0.152457 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101828D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390583 2 N s 6 0.267820 1 O s
64 0.267287 3 O s 10 0.157285 1 O s
68 0.156201 3 O s 39 0.150546 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396993D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.439085 9 O s 242 0.276900 9 O s
393 -0.181241 15 O s 422 0.158577 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304605D-01
MO Center= -8.3D-01, 3.3D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.322762 16 O s 393 0.310815 15 O s
238 0.239485 9 O s 426 -0.231738 16 O s
397 0.219023 15 O s 366 0.165212 14 N py
242 0.158989 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264665D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357322 1 O s 64 -0.357692 3 O s
10 0.264361 1 O s 68 -0.264721 3 O s
37 -0.164530 2 N py
Vector 21 Occ=2.000000D+00 E=-8.710337D-01
MO Center= -1.9D+00, -8.7D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503085 7 O s 184 0.347952 7 O s
176 -0.170749 7 O s 151 0.168473 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489963D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251156 11 C s 93 0.241375 4 C s
325 0.212359 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938384D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248477 4 C s 296 -0.242583 11 C s
372 0.158048 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439821D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267274 6 C s 209 0.203580 8 C s
122 0.161271 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000487D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351298 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759312D-01
MO Center= 8.4D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286729 12 C s 364 -0.221128 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361766D-01
MO Center= 3.8D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211008 5 C s 209 0.207124 8 C s
267 0.199263 10 C s 35 0.194706 2 N s
238 -0.163760 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008306D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249976 6 C s 325 0.171896 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587315D-01
MO Center= 4.1D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218104 16 O s 422 0.200839 16 O s
364 -0.195776 14 N s 397 0.169025 15 O s
393 0.159440 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449265D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191368 1 O s 68 0.182114 3 O s
6 0.174770 1 O s 64 0.165709 3 O s
35 -0.162201 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170650D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272563 14 N px 361 0.179376 14 N px
220 0.177060 8 C pz 369 0.172393 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087519D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228570 2 N px 38 -0.194393 2 N pz
32 0.150045 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041614D-01
MO Center= -4.4D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142976 9 O pz 240 0.138846 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015507D-01
MO Center= 6.7D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215289 15 O s 366 0.197272 14 N py
395 -0.184428 15 O py 426 0.182112 16 O s
393 -0.178907 15 O s 425 -0.156405 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929310D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224872 1 O s 68 -0.196008 3 O s
6 0.180059 1 O s 9 0.161256 1 O pz
37 0.158124 2 N py 64 -0.155886 3 O s
38 -0.153375 2 N pz 66 -0.153458 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814909D-01
MO Center= 2.9D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188226 4 C s
Vector 37 Occ=2.000000D+00 E=-3.682543D-01
MO Center= -1.2D+00, -7.7D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212126 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551787D-01
MO Center= -5.2D-01, -1.1D+00, -3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160203 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493834D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192772 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186052D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150543 10 C py
Vector 41 Occ=2.000000D+00 E=-3.078875D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184502 6 C py 181 0.160522 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015870D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147031 12 C py 123 0.133866 5 C px
209 0.133478 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629350D-01
MO Center= -9.3D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166426 17 H s 125 0.154712 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441483D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243022 9 O px 243 0.213241 9 O px
235 0.167670 9 O px 268 -0.159313 10 C px
477 0.157318 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354631D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178363 7 O py 184 -0.175285 7 O s
457 0.154280 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171810D-01
MO Center= -3.4D-01, 7.0D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.145013 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020471D-01
MO Center= -5.5D-01, 6.5D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224939 15 O px 398 0.203114 15 O px
425 0.177785 16 O pz 423 -0.163849 16 O px
396 0.158552 15 O pz 429 0.156866 16 O pz
390 0.155204 15 O px
Vector 48 Occ=2.000000D+00 E=-1.974706D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244956 16 O px 372 0.237677 14 N s
427 -0.223817 16 O px 394 0.207848 15 O px
398 0.190639 15 O px 307 0.181742 11 C pz
419 -0.168722 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947726D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236786 3 O px 69 0.216505 3 O px
7 -0.201348 1 O px 9 0.184705 1 O pz
11 -0.183933 1 O px 13 0.166595 1 O pz
67 -0.165621 3 O pz 61 0.162914 3 O px
71 -0.150834 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923406D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188578 3 O pz 7 0.182393 1 O px
71 0.180659 3 O pz 11 0.164418 1 O px
43 0.164043 2 N s 65 0.162107 3 O px
396 0.154892 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795113D-01
MO Center= -7.3D-01, 2.1D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.234924 16 O py 396 0.224944 15 O pz
400 0.212512 15 O pz 428 0.211550 16 O py
420 0.164604 16 O py 392 0.155467 15 O pz
219 0.152351 8 C py
Vector 52 Occ=2.000000D+00 E=-1.752309D-01
MO Center= -1.1D+00, -5.5D-01, -6.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.174738 8 C py 396 0.172531 15 O pz
162 0.170943 6 C pz 183 0.168533 7 O pz
400 0.161445 15 O pz 187 0.158310 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715906D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261810 1 O py 67 -0.254836 3 O pz
12 0.237551 1 O py 71 -0.233777 3 O pz
4 0.183043 1 O py 131 -0.181599 5 C px
7 0.177866 1 O px 63 -0.177297 3 O pz
11 0.171960 1 O px 65 -0.162934 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441531D-01
MO Center= -1.4D+00, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.255068 7 O pz 187 0.249932 7 O pz
241 -0.198077 9 O pz 245 -0.197245 9 O pz
179 0.177679 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.308626D-01
MO Center= -1.1D-01, -5.3D-02, 9.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181104 11 C px
Vector 56 Occ=2.000000D+00 E=-4.976566D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182772 8 C px 214 0.181898 8 C px
330 -0.182560 12 C px 326 -0.176139 12 C px
219 -0.151935 8 C py
Vector 57 Occ=0.000000D+00 E= 3.324186D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280838 8 C pz 40 -0.246035 2 N px
161 0.228533 6 C py 36 -0.211393 2 N px
42 0.203679 2 N pz 38 0.173800 2 N pz
69 0.164379 3 O px 162 0.162608 6 C pz
11 0.160557 1 O px 41 0.156329 2 N py
Vector 58 Occ=0.000000D+00 E= 3.645763D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.356374 14 N px 275 0.319345 10 C s
365 0.304572 14 N px 372 -0.261109 14 N s
427 -0.238052 16 O px 398 -0.235539 15 O px
271 0.227807 10 C s 499 -0.216266 22 H s
307 -0.213581 11 C pz 423 -0.209479 16 O px
Vector 59 Occ=0.000000D+00 E= 8.281079D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312487 10 C s 479 -2.062636 20 H s
220 1.750760 8 C pz 489 -1.673717 21 H s
219 1.301934 8 C py 499 -1.289493 22 H s
161 -1.149292 6 C py 459 -1.135246 18 H s
271 0.907746 10 C s 372 -0.852106 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034771D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.813251 17 H s 133 -2.750033 5 C pz
479 -2.415182 20 H s 459 2.289262 18 H s
131 -2.176929 5 C px 275 2.016380 10 C s
102 1.804741 4 C px 161 1.804975 6 C py
217 -1.500811 8 C s 43 -1.396613 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103534D-01
MO Center= -1.3D+00, -2.9D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.014948 13 H s 161 2.807688 6 C py
459 2.406334 18 H s 335 2.349757 12 C py
479 -2.172715 20 H s 489 2.092403 21 H s
469 -1.825391 19 H s 133 -1.258487 5 C pz
449 1.187266 17 H s 131 -1.087144 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165447D-01
MO Center= -3.9D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.393485 10 C s 459 3.763132 18 H s
479 3.466563 20 H s 499 -3.420421 22 H s
219 2.965074 8 C py 335 2.943525 12 C py
352 -2.955638 13 H s 217 -2.473702 8 C s
489 -2.474990 21 H s 103 -1.976920 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281230D-01
MO Center= -4.5D-01, 8.2D-02, 3.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.215684 13 H s 335 -3.179206 12 C py
275 2.976210 10 C s 220 2.889157 8 C pz
449 2.603962 17 H s 479 2.606630 20 H s
489 -2.353064 21 H s 307 -2.300146 11 C pz
469 -2.002839 19 H s 333 -1.853846 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300045D-01
MO Center= 6.0D-01, -1.4D+00, 1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.450193 17 H s 133 -5.238693 5 C pz
459 -4.774601 18 H s 352 -4.521025 13 H s
131 -4.384159 5 C px 161 -4.210941 6 C py
335 3.836324 12 C py 219 2.759834 8 C py
132 2.132583 5 C py 104 1.953438 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377253D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.529754 18 H s 499 3.274738 22 H s
489 -2.687168 21 H s 352 -2.387657 13 H s
161 2.271298 6 C py 335 1.688683 12 C py
278 1.166491 10 C pz 449 -1.077715 17 H s
334 0.902980 12 C px 131 0.852885 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415413D-01
MO Center= -2.6D-01, -8.6D-01, -6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.889908 18 H s 161 3.049505 6 C py
499 2.415324 22 H s 104 -2.263627 4 C pz
489 -1.780185 21 H s 307 -1.768121 11 C pz
479 -1.567894 20 H s 219 -1.501008 8 C py
305 -1.423583 11 C px 372 -1.322309 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473107D-01
MO Center= -1.1D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.930345 18 H s 219 4.798971 8 C py
275 3.874529 10 C s 43 -3.847820 2 N s
217 -3.133474 8 C s 130 3.023204 5 C s
131 -3.037326 5 C px 104 2.957378 4 C pz
277 2.968967 10 C py 372 -2.919904 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630031D-01
MO Center= 3.5D-01, 1.2D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.720097 2 N s 459 -4.674353 18 H s
102 -4.493164 4 C px 104 -4.247564 4 C pz
161 -3.855208 6 C py 307 -3.534657 11 C pz
449 3.520387 17 H s 489 2.877897 21 H s
372 -2.197141 14 N s 499 -2.180011 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800282D-01
MO Center= -2.5D-01, -1.8D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.764060 18 H s 449 -3.446952 17 H s
160 3.385584 6 C px 131 3.159988 5 C px
133 2.283147 5 C pz 372 2.133964 14 N s
307 2.102078 11 C pz 103 2.005187 4 C py
499 -1.969928 22 H s 335 -1.861235 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812115D-01
MO Center= 5.4D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.306060 6 C py 372 -3.979327 14 N s
307 -3.556034 11 C pz 479 3.505585 20 H s
489 -3.067476 21 H s 459 2.742278 18 H s
276 2.640541 10 C px 306 2.075584 11 C py
430 2.079153 16 O s 275 1.991154 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870586D-01
MO Center= -9.1D-02, 7.8D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.098306 11 C pz 372 5.952501 14 N s
217 -4.319183 8 C s 459 -4.195109 18 H s
161 -4.061880 6 C py 103 -3.675208 4 C py
352 3.600460 13 H s 304 -3.272685 11 C s
159 -2.882761 6 C s 277 2.665447 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902170D-01
MO Center= -3.2D-01, -1.2D+00, 4.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.607989 10 C s 161 -5.609591 6 C py
220 4.960822 8 C pz 459 -4.970549 18 H s
219 3.830291 8 C py 278 2.686290 10 C pz
132 2.493829 5 C py 130 -2.465212 5 C s
306 -2.344229 11 C py 102 -2.177812 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979331D-01
MO Center= -8.1D-01, 5.2D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.888476 2 N s 220 -5.069592 8 C pz
275 -4.504673 10 C s 307 4.207484 11 C pz
372 3.980373 14 N s 103 -2.959841 4 C py
217 -2.966679 8 C s 102 -2.795562 4 C px
72 -2.613310 3 O s 160 -2.583509 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006767D-01
MO Center= -1.1D+00, -8.8D-01, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.077238 8 C pz 489 4.215181 21 H s
162 3.972796 6 C pz 130 -3.661614 5 C s
131 3.439058 5 C px 101 -3.386791 4 C s
372 3.383410 14 N s 103 2.793402 4 C py
217 2.666507 8 C s 277 2.660951 10 C py
Vector 75 Occ=0.000000D+00 E= 2.008901D-01
MO Center= -4.2D-02, -2.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.294837 10 C s 161 -7.003983 6 C py
459 -6.513431 18 H s 219 6.088025 8 C py
220 5.367485 8 C pz 43 5.012073 2 N s
102 -3.618881 4 C px 499 -3.634100 22 H s
103 -2.753346 4 C py 277 2.412422 10 C py
Vector 76 Occ=0.000000D+00 E= 2.097875D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.919669 6 C pz 217 6.682896 8 C s
131 4.526463 5 C px 459 -4.526975 18 H s
275 -4.004050 10 C s 306 -3.697660 11 C py
159 3.583236 6 C s 336 -2.935477 12 C pz
489 2.792581 21 H s 307 2.736341 11 C pz
Vector 77 Occ=0.000000D+00 E= 2.148547D-01
MO Center= -4.8D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.481646 10 C s 372 -6.843512 14 N s
307 -6.553973 11 C pz 161 4.766114 6 C py
220 4.781865 8 C pz 479 -4.707902 20 H s
132 4.143710 5 C py 401 4.091627 15 O s
104 -3.776670 4 C pz 101 -3.733105 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196458D-01
MO Center= -3.6D-02, 6.2D-02, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.018231 10 C s 401 -4.811746 15 O s
372 3.835326 14 N s 334 -3.374572 12 C px
499 -3.333976 22 H s 132 3.227345 5 C py
102 3.050825 4 C px 305 2.924769 11 C px
374 2.720277 14 N py 162 2.431086 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.210903D-01
MO Center= -5.5D-01, -5.7D-01, 4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -6.930428 14 N s 43 6.853747 2 N s
307 -6.601452 11 C pz 104 -6.389725 4 C pz
160 5.512589 6 C px 219 5.533963 8 C py
220 4.702710 8 C pz 275 3.592537 10 C s
479 3.583137 20 H s 336 3.303515 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286764D-01
MO Center= 3.2D-01, -7.8D-01, 2.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.897863 8 C py 275 10.594215 10 C s
217 -9.717018 8 C s 131 -7.717012 5 C px
335 7.572976 12 C py 103 -6.641654 4 C py
162 -6.561639 6 C pz 305 6.425271 11 C px
352 -5.420175 13 H s 133 -5.336934 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336718D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.103035 10 C s 217 8.029012 8 C s
132 7.383160 5 C py 220 6.779950 8 C pz
131 6.177641 5 C px 104 -6.049624 4 C pz
219 -5.814713 8 C py 130 -5.431597 5 C s
159 5.116311 6 C s 305 -5.061102 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395877D-01
MO Center= 2.3D-01, 2.9D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.542744 2 N s 220 6.040900 8 C pz
102 -5.905017 4 C px 131 5.608506 5 C px
161 4.117263 6 C py 72 -3.865494 3 O s
101 -3.802560 4 C s 14 -3.625433 1 O s
104 -3.628418 4 C pz 218 3.452434 8 C px
Vector 83 Occ=0.000000D+00 E= 2.413817D-01
MO Center= 6.7D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.463380 12 C py 352 -8.296428 13 H s
43 6.196632 2 N s 218 5.426389 8 C px
275 -3.717742 10 C s 499 3.611930 22 H s
161 3.443791 6 C py 306 -3.366218 11 C py
334 3.262419 12 C px 305 -3.122761 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443076D-01
MO Center= -1.1D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.657740 10 C s 449 6.500934 17 H s
459 -5.823058 18 H s 217 -5.443809 8 C s
161 -4.855922 6 C py 103 -4.371214 4 C py
133 -4.105735 5 C pz 306 4.096133 11 C py
132 3.917941 5 C py 131 -3.815065 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517272D-01
MO Center= -7.6D-01, -7.8D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.934161 6 C pz 160 6.822175 6 C px
130 -6.211128 5 C s 335 -5.468496 12 C py
430 5.150361 16 O s 103 5.055611 4 C py
218 -4.512686 8 C px 219 -4.406215 8 C py
217 4.347873 8 C s 352 4.103191 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524869D-01
MO Center= 1.3D-01, -1.8D+00, 1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.869643 5 C pz 449 -10.047424 17 H s
459 8.731884 18 H s 43 6.767260 2 N s
161 6.614770 6 C py 131 6.356566 5 C px
104 -6.031740 4 C pz 275 5.575450 10 C s
220 3.355184 8 C pz 160 2.834778 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587350D-01
MO Center= 7.7D-02, -3.6D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.603036 6 C pz 131 10.515980 5 C px
220 9.514574 8 C pz 217 8.858928 8 C s
159 6.654666 6 C s 130 -6.544384 5 C s
104 -6.067502 4 C pz 101 -5.973918 4 C s
459 -5.965853 18 H s 103 5.918083 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678066D-01
MO Center= -3.5D-01, 6.6D-02, 4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.285680 5 C px 305 -9.433469 11 C px
162 7.536864 6 C pz 102 -7.465556 4 C px
132 6.226568 5 C py 372 -5.530749 14 N s
217 5.287394 8 C s 101 -4.559987 4 C s
219 -4.549782 8 C py 130 -4.393342 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682831D-01
MO Center= -4.1D-01, -8.7D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.675787 14 N s 160 7.975752 6 C px
162 7.208028 6 C pz 218 -6.207842 8 C px
130 -6.052394 5 C s 430 -5.697412 16 O s
489 -5.695484 21 H s 459 5.118546 18 H s
217 5.034524 8 C s 161 4.710153 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774821D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.671906 6 C pz 131 7.803852 5 C px
336 -7.747128 12 C pz 217 5.980659 8 C s
219 -4.783205 8 C py 307 4.664290 11 C pz
132 4.440698 5 C py 102 -4.153731 4 C px
352 -4.008192 13 H s 103 3.978771 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828183D-01
MO Center= 2.5D-01, -9.9D-01, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.798963 5 C py 14 6.741251 1 O s
336 -5.971445 12 C pz 45 5.914959 2 N py
334 -5.808355 12 C px 46 -5.354005 2 N pz
162 5.264295 6 C pz 218 -4.983360 8 C px
72 -4.605156 3 O s 160 4.617979 6 C px
Vector 92 Occ=0.000000D+00 E= 2.855155D-01
MO Center= -3.1D-01, -4.5D-02, 7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.401443 14 N s 220 -9.989016 8 C pz
307 9.250439 11 C pz 159 -5.015167 6 C s
132 -4.820250 5 C py 45 -4.552268 2 N py
72 4.565846 3 O s 217 -4.292241 8 C s
131 -4.209510 5 C px 401 -3.878787 15 O s
Vector 93 Occ=0.000000D+00 E= 2.867570D-01
MO Center= 2.0D-01, -6.6D-03, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.502363 5 C px 217 21.497051 8 C s
220 20.582942 8 C pz 132 18.759417 5 C py
104 -18.567393 4 C pz 162 18.050708 6 C pz
307 -17.818678 11 C pz 160 17.672322 6 C px
130 -15.779170 5 C s 101 -15.503703 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912836D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.109791 2 N s 102 -8.961750 4 C px
219 8.257727 8 C py 161 -8.210542 6 C py
372 6.714045 14 N s 306 -5.869173 11 C py
103 -5.709083 4 C py 14 -5.470983 1 O s
459 -5.186466 18 H s 335 5.139377 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957567D-01
MO Center= -2.1D-01, 7.9D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.883373 11 C pz 103 -10.717885 4 C py
161 -8.433660 6 C py 220 -8.066022 8 C pz
372 7.784067 14 N s 219 7.541795 8 C py
217 -7.431753 8 C s 45 6.845147 2 N py
72 -6.781905 3 O s 104 5.856100 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026524D-01
MO Center= 1.4D-02, -5.0D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.889846 2 N s 220 -10.147234 8 C pz
219 -9.177969 8 C py 372 -8.895726 14 N s
102 -8.813441 4 C px 306 7.756131 11 C py
275 -7.546480 10 C s 104 -6.958344 4 C pz
14 -6.742486 1 O s 307 -6.557162 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071022D-01
MO Center= -2.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.718083 5 C px 372 13.378486 14 N s
307 11.823643 11 C pz 162 10.873305 6 C pz
219 -8.292091 8 C py 336 -8.263862 12 C pz
130 -8.124982 5 C s 217 7.970461 8 C s
43 6.698888 2 N s 101 -6.660288 4 C s
Vector 98 Occ=0.000000D+00 E= 3.143542D-01
MO Center= 4.8D-01, -4.6D-01, -9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.322758 8 C py 307 6.780422 11 C pz
372 6.525711 14 N s 161 -5.906052 6 C py
217 -5.630002 8 C s 131 -5.383886 5 C px
306 -5.034289 11 C py 103 -4.631458 4 C py
275 4.608906 10 C s 159 -4.556635 6 C s
Vector 99 Occ=0.000000D+00 E= 3.247356D-01
MO Center= 3.0D-01, 6.6D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.056965 2 N s 104 -5.995570 4 C pz
220 5.868473 8 C pz 372 -5.497959 14 N s
102 -4.674115 4 C px 162 4.622331 6 C pz
307 -4.428515 11 C pz 459 -3.941518 18 H s
97 -3.752929 4 C s 130 -3.434305 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305104D-01
MO Center= -5.0D-01, -5.4D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.662861 10 C s 219 10.818465 8 C py
162 -7.531582 6 C pz 336 7.230483 12 C pz
43 -7.144093 2 N s 307 -6.766848 11 C pz
217 -6.239238 8 C s 160 -5.933047 6 C px
130 5.655656 5 C s 220 5.489925 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.349377D-01
MO Center= 1.6D-01, -5.7D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.853233 8 C s 219 -18.103652 8 C py
103 15.038823 4 C py 43 -13.498150 2 N s
162 13.553789 6 C pz 131 12.322789 5 C px
160 12.031277 6 C px 130 -11.157387 5 C s
372 10.701726 14 N s 220 10.388409 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.405979D-01
MO Center= 3.9D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.275735 8 C s 104 10.190689 4 C pz
131 -9.976182 5 C px 372 9.312954 14 N s
162 -8.946137 6 C pz 219 8.628917 8 C py
220 -7.987406 8 C pz 307 7.831581 11 C pz
132 -7.213963 5 C py 160 -6.952367 6 C px
Vector 103 Occ=0.000000D+00 E= 3.455765D-01
MO Center= -5.3D-01, -5.8D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.630094 14 N s 43 7.173846 2 N s
401 -5.648610 15 O s 307 5.212726 11 C pz
304 -3.772846 11 C s 306 -3.672673 11 C py
213 -3.531329 8 C s 374 3.463508 14 N py
159 -3.409629 6 C s 102 -3.105578 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533769D-01
MO Center= -4.1D-01, -3.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.449295 10 C s 220 8.766304 8 C pz
307 -8.205375 11 C pz 104 -7.521848 4 C pz
43 6.417616 2 N s 336 5.625856 12 C pz
133 4.297321 5 C pz 306 3.787870 11 C py
271 3.716787 10 C s 305 -3.495938 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621250D-01
MO Center= -1.2D-01, -3.8D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.721923 8 C pz 275 12.945871 10 C s
131 11.188537 5 C px 307 -11.047395 11 C pz
132 10.155412 5 C py 101 -9.569481 4 C s
162 9.026444 6 C pz 130 -8.943857 5 C s
160 8.919929 6 C px 217 7.994886 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687708D-01
MO Center= -1.6D-01, -1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.018103 5 C px 217 9.352069 8 C s
372 -7.041479 14 N s 132 6.510529 5 C py
162 6.350653 6 C pz 220 6.374924 8 C pz
101 -6.090693 4 C s 305 -5.930226 11 C px
103 5.857181 4 C py 307 -5.848919 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.723843D-01
MO Center= -2.2D-01, 1.1D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.579007 14 N s 14 -4.066686 1 O s
46 4.028873 2 N pz 336 3.878313 12 C pz
133 3.725440 5 C pz 45 -3.633609 2 N py
104 -3.489791 4 C pz 307 3.478901 11 C pz
132 -3.207971 5 C py 72 3.185852 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792477D-01
MO Center= 2.0D-01, 5.6D-02, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.182331 12 C pz 131 -7.885582 5 C px
217 -7.353376 8 C s 103 -6.287476 4 C py
334 5.962139 12 C px 101 5.413203 4 C s
220 -5.380849 8 C pz 219 4.985087 8 C py
374 4.916059 14 N py 130 4.859824 5 C s
Vector 109 Occ=0.000000D+00 E= 3.811782D-01
MO Center= 5.7D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.668548 5 C px 220 13.639435 8 C pz
217 11.544033 8 C s 162 9.869121 6 C pz
132 9.800101 5 C py 104 -8.698613 4 C pz
306 -8.657403 11 C py 160 7.982647 6 C px
161 -8.005043 6 C py 101 -7.661460 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851890D-01
MO Center= -5.0D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.924654 5 C px 220 9.523598 8 C pz
130 -9.201318 5 C s 162 8.837040 6 C pz
217 8.634655 8 C s 336 -8.475111 12 C pz
160 8.219766 6 C px 275 -8.211349 10 C s
218 -8.010604 8 C px 101 -7.447320 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921910D-01
MO Center= 1.1D-02, -3.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.295485 10 C s 219 7.701012 8 C py
217 -7.622181 8 C s 132 -6.829571 5 C py
305 5.680358 11 C px 159 -4.351817 6 C s
307 4.340061 11 C pz 162 -4.259100 6 C pz
459 3.870037 18 H s 131 -3.850618 5 C px
Vector 112 Occ=0.000000D+00 E= 3.940937D-01
MO Center= 2.1D-01, 5.7D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.899256 6 C py 130 8.174349 5 C s
219 8.020241 8 C py 220 -7.986076 8 C pz
104 7.146166 4 C pz 101 6.572297 4 C s
307 5.590174 11 C pz 43 -5.297392 2 N s
162 -5.265648 6 C pz 372 -5.047753 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968518D-01
MO Center= 2.2D-01, 3.8D-01, 7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.914396 10 C s 220 9.670820 8 C pz
219 8.714032 8 C py 132 5.369013 5 C py
307 -4.721641 11 C pz 335 4.700712 12 C py
306 -4.266222 11 C py 130 -4.079854 5 C s
162 3.811293 6 C pz 305 3.683903 11 C px
Vector 114 Occ=0.000000D+00 E= 4.015893D-01
MO Center= -2.0D-01, -1.1D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.849889 10 C s 220 10.105248 8 C pz
218 -9.076936 8 C px 335 -9.020232 12 C py
161 -8.269844 6 C py 162 7.770866 6 C pz
334 -7.715817 12 C px 130 -7.661961 5 C s
352 7.179778 13 H s 305 7.105987 11 C px
Vector 115 Occ=0.000000D+00 E= 4.161588D-01
MO Center= -6.5D-01, -2.6D-01, 8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.705822 11 C pz 220 15.589541 8 C pz
103 12.468014 4 C py 217 11.614042 8 C s
372 -10.056034 14 N s 130 -9.903827 5 C s
104 -9.416581 4 C pz 162 9.393771 6 C pz
101 -8.932624 4 C s 160 8.568526 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180576D-01
MO Center= 2.3D-01, 1.1D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.234828 10 C s 335 5.383724 12 C py
336 -5.102345 12 C pz 104 4.924174 4 C pz
133 -4.867011 5 C pz 305 4.555741 11 C px
352 -4.144809 13 H s 271 3.613030 10 C s
126 -3.243210 5 C s 449 3.227530 17 H s
Vector 117 Occ=0.000000D+00 E= 4.226448D-01
MO Center= -2.1D-01, -4.4D-01, 8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.742014 6 C py 459 7.090775 18 H s
217 -7.001292 8 C s 307 -6.938865 11 C pz
45 5.941330 2 N py 14 5.819406 1 O s
305 5.690742 11 C px 306 5.298834 11 C py
103 -5.074355 4 C py 46 -4.760363 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.239777D-01
MO Center= -8.7D-01, -7.8D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.270299 6 C py 220 7.705934 8 C pz
307 -7.091527 11 C pz 103 7.007031 4 C py
459 6.431066 18 H s 372 -5.484467 14 N s
217 5.163103 8 C s 131 4.896914 5 C px
133 4.596246 5 C pz 335 -4.570145 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336449D-01
MO Center= -2.6D-01, -1.9D-01, 7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.570375 14 N py 217 7.633902 8 C s
104 -6.955713 4 C pz 131 6.384216 5 C px
219 -6.352402 8 C py 306 -6.249277 11 C py
133 6.206422 5 C pz 401 -6.115141 15 O s
430 6.144945 16 O s 449 -4.546832 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386579D-01
MO Center= 2.6D-01, -3.3D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.060100 5 C py 220 8.068899 8 C pz
217 6.137359 8 C s 449 6.151809 17 H s
162 6.016260 6 C pz 336 -5.574431 12 C pz
161 -5.308591 6 C py 160 5.227371 6 C px
126 -4.987509 5 C s 102 4.821019 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430349D-01
MO Center= -2.5D-01, 3.6D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.967504 12 C py 306 -8.274886 11 C py
219 7.968526 8 C py 46 -5.662588 2 N pz
72 -4.295338 3 O s 45 4.168234 2 N py
329 4.130139 12 C s 275 4.075145 10 C s
104 3.995598 4 C pz 14 3.713166 1 O s
Vector 122 Occ=0.000000D+00 E= 4.454293D-01
MO Center= -9.7D-02, 1.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.557379 6 C pz 132 10.359975 5 C py
131 8.947029 5 C px 219 -8.448786 8 C py
217 7.744076 8 C s 220 7.600211 8 C pz
130 -6.327413 5 C s 305 -5.930322 11 C px
101 -5.877729 4 C s 160 5.822165 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512409D-01
MO Center= -4.4D-02, -3.6D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.394753 4 C pz 220 -8.764178 8 C pz
372 -7.208469 14 N s 133 -7.161466 5 C pz
219 7.190929 8 C py 374 6.824309 14 N py
336 -6.470031 12 C pz 335 5.582473 12 C py
430 5.375169 16 O s 306 -5.337637 11 C py
Vector 124 Occ=0.000000D+00 E= 4.527350D-01
MO Center= -1.1D+00, -1.4D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.533669 10 C s 218 9.193162 8 C px
220 -7.365463 8 C pz 160 -6.959877 6 C px
375 5.705427 14 N pz 305 -5.387603 11 C px
130 4.999142 5 C s 372 -4.829991 14 N s
307 -4.493697 11 C pz 430 4.498650 16 O s
Vector 125 Occ=0.000000D+00 E= 4.583654D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.841698 8 C pz 307 -9.550991 11 C pz
217 7.451263 8 C s 159 7.021819 6 C s
188 -4.924080 7 O s 131 4.702755 5 C px
213 4.155827 8 C s 499 -4.030426 22 H s
248 -3.999149 9 O py 373 -4.000914 14 N px
Vector 126 Occ=0.000000D+00 E= 4.639240D-01
MO Center= -5.4D-01, 5.9D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.023882 8 C pz 307 -8.423131 11 C pz
43 8.239897 2 N s 14 -5.968940 1 O s
162 -5.525762 6 C pz 372 -5.224975 14 N s
102 5.064448 4 C px 104 -4.815047 4 C pz
375 4.362958 14 N pz 335 4.139372 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673291D-01
MO Center= 2.6D-01, -3.7D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.912868 8 C s 103 13.934161 4 C py
219 -12.864423 8 C py 131 12.159050 5 C px
162 10.560331 6 C pz 130 -8.853542 5 C s
220 8.728598 8 C pz 101 -7.927521 4 C s
45 -7.561492 2 N py 159 7.519567 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743133D-01
MO Center= -4.1D-02, -3.6D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.360303 5 C px 43 10.261541 2 N s
162 8.611969 6 C pz 217 7.062260 8 C s
336 -7.059299 12 C pz 72 -5.921927 3 O s
133 5.360563 5 C pz 449 -5.317143 17 H s
102 -4.870599 4 C px 219 -4.867425 8 C py
Vector 129 Occ=0.000000D+00 E= 4.777611D-01
MO Center= -1.9D-01, -3.5D-02, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.030387 8 C pz 131 9.121166 5 C px
217 7.537400 8 C s 43 6.973233 2 N s
372 -6.769403 14 N s 101 -6.539079 4 C s
130 -5.777096 5 C s 103 5.313270 4 C py
375 -5.301255 14 N pz 132 5.143523 5 C py
Vector 130 Occ=0.000000D+00 E= 4.815343D-01
MO Center= 1.0D-01, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.450409 8 C pz 104 11.438193 4 C pz
131 -9.535665 5 C px 372 -9.510212 14 N s
307 8.888018 11 C pz 217 -7.916235 8 C s
130 6.792392 5 C s 162 -6.672215 6 C pz
132 -6.614794 5 C py 160 -6.540752 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866293D-01
MO Center= -9.2D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.230815 14 N s 43 7.897013 2 N s
430 -6.025374 16 O s 220 -5.708392 8 C pz
161 5.661755 6 C py 307 5.383917 11 C pz
459 4.311348 18 H s 219 -4.128799 8 C py
335 3.988278 12 C py 218 -3.950184 8 C px
Vector 132 Occ=0.000000D+00 E= 4.927922D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.904079 6 C px 131 14.758550 5 C px
217 13.625702 8 C s 220 12.231207 8 C pz
132 11.903925 5 C py 101 -10.428995 4 C s
133 9.687064 5 C pz 130 -9.512025 5 C s
162 9.511602 6 C pz 334 -9.475342 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993126D-01
MO Center= -7.2D-01, -2.4D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.617098 14 N s 220 -7.884017 8 C pz
162 -7.843756 6 C pz 218 7.764722 8 C px
188 7.247560 7 O s 217 -7.028495 8 C s
307 6.498603 11 C pz 401 -6.431212 15 O s
430 -6.215021 16 O s 160 -5.861754 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043017D-01
MO Center= 1.4D-02, 4.9D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.972883 14 N s 43 12.901803 2 N s
103 -8.536605 4 C py 217 -8.388629 8 C s
72 -8.120214 3 O s 131 -7.582333 5 C px
160 -7.474535 6 C px 430 -6.781224 16 O s
401 -5.740444 15 O s 130 5.647033 5 C s
center of mass
--------------
x = -0.11418556 y = -0.08221860 z = 0.03873075
moments of inertia (a.u.)
------------------
4216.922504317869 -833.928525706440 -1138.063743269742
-833.928525706440 4202.969035539280 -244.989476731423
-1138.063743269742 -244.989476731423 2946.525961819823
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.093697 7.889381 7.889381 -15.685065
1 0 1 0 -0.966351 9.041128 9.041128 -19.048606
1 0 0 1 -0.622357 -1.749777 -1.749777 2.877198
2 2 0 0 -83.689608 -417.412013 -417.412013 751.134418
2 1 1 0 -8.187715 -221.708331 -221.708331 435.228947
2 1 0 1 -9.495981 -290.546918 -290.546918 571.597855
2 0 2 0 -73.961239 -442.771284 -442.771284 811.581329
2 0 1 1 3.318858 -70.543035 -70.543035 144.404928
2 0 0 2 -90.494819 -752.620074 -752.620074 1414.745329
Line search:
step= 1.00 grad=-2.5D-07 hess= 3.6D-07 energy= -831.899559 mode=accept
new step= 1.00 predicted energy= -831.899559
--------
Step 34
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30844471 0.37173963 3.03207178
2 N 7.0000 1.88340318 0.97853040 2.04610803
3 O 8.0000 2.31472596 2.08380419 1.70914216
4 C 6.0000 0.82358092 0.35880101 1.24421898
5 C 6.0000 0.31035882 -0.86059476 1.64901804
6 C 6.0000 -0.91192297 -1.37506075 1.00225918
7 O 8.0000 -2.17416017 -0.96109623 1.71152908
8 C 6.0000 -0.91851188 -0.97974209 -0.42847899
9 O 8.0000 -1.63575085 -1.78270606 -1.29122597
10 C 6.0000 -0.86248032 -2.75451984 -1.99118845
11 C 6.0000 -0.37394741 0.24690137 -0.79160146
12 C 6.0000 0.43829909 1.00413383 0.06800211
13 H 1.0000 0.79333464 1.97914052 -0.20419344
14 N 7.0000 -0.60759013 0.81220475 -2.11884143
15 O 8.0000 -0.73044539 2.03511671 -2.20994348
16 O 8.0000 -0.66210428 0.05798857 -3.09024778
17 H 1.0000 0.74404447 -1.38168755 2.48600681
18 H 1.0000 -0.99086593 -2.45861501 1.08627570
19 H 1.0000 -2.12814476 -0.00236006 1.78682624
20 H 1.0000 -1.56088613 -3.32078555 -2.60658490
21 H 1.0000 -0.36614417 -3.43407929 -1.29127856
22 H 1.0000 -0.12014621 -2.27513514 -2.62935311
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.1759806844
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.6850650233 -19.0486060117 2.8771978482
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.79507E-07
Largest S eigenvalue : 6.11639E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.80D-07 1.54D-06 2.25D-06 5.55D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4207.2
Time prior to 1st pass: 4207.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995590113 -1.86D+03 7.78D-07 4.94D-08 4216.9
d= 0,ls=0.0,diis 2 -831.8995589855 2.58D-08 2.24D-06 3.26D-07 4226.7
Total DFT energy = -831.899558985486
One electron energy = -3197.015693814858
Coulomb energy = 1442.049461409153
Exchange-Corr. energy = -106.109307264154
Nuclear repulsion energy = 1029.175980684372
Numeric. integr. density = 112.000027024572
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004214D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107864D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389611 14 N s 422 0.269431 16 O s
393 0.265807 15 O s 368 0.164117 14 N s
426 0.158486 16 O s 397 0.152367 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101830D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390584 2 N s 6 0.267831 1 O s
64 0.267275 3 O s 10 0.157292 1 O s
68 0.156192 3 O s 39 0.150547 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396870D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.439071 9 O s 242 0.276895 9 O s
393 -0.181276 15 O s 422 0.158567 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304551D-01
MO Center= -8.3D-01, 3.3D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.322721 16 O s 393 0.310846 15 O s
238 0.239499 9 O s 426 -0.231720 16 O s
397 0.219036 15 O s 366 0.165209 14 N py
242 0.158994 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264684D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357317 1 O s 64 -0.357695 3 O s
10 0.264359 1 O s 68 -0.264722 3 O s
37 -0.164531 2 N py
Vector 21 Occ=2.000000D+00 E=-8.710496D-01
MO Center= -1.9D+00, -8.7D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503096 7 O s 184 0.347957 7 O s
176 -0.170751 7 O s 151 0.168462 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489939D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251114 11 C s 93 0.241416 4 C s
325 0.212357 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938358D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248444 4 C s 296 -0.242619 11 C s
372 0.158057 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439793D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267291 6 C s 209 0.203544 8 C s
122 0.161304 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000489D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351311 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759307D-01
MO Center= 8.4D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286730 12 C s 364 -0.221130 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361754D-01
MO Center= 3.8D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.211024 5 C s 209 0.207114 8 C s
267 0.199243 10 C s 35 0.194710 2 N s
238 -0.163753 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008268D-01
MO Center= -4.7D-01, -4.2D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249969 6 C s 325 0.171900 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587364D-01
MO Center= 4.1D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218267 16 O s 422 0.200971 16 O s
364 -0.195761 14 N s 397 0.168834 15 O s
393 0.159285 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449260D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191391 1 O s 68 0.182121 3 O s
6 0.174787 1 O s 64 0.165719 3 O s
35 -0.162209 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170577D-01
MO Center= -5.7D-01, 3.1D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272549 14 N px 361 0.179366 14 N px
220 0.177082 8 C pz 369 0.172383 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087540D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228566 2 N px 38 -0.194397 2 N pz
32 0.150042 2 N px
Vector 33 Occ=2.000000D+00 E=-4.041581D-01
MO Center= -4.4D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142981 9 O pz 240 0.138819 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015409D-01
MO Center= 7.1D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215430 15 O s 366 0.197236 14 N py
395 -0.184462 15 O py 426 0.181849 16 O s
393 -0.179039 15 O s 425 -0.156332 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929313D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224824 1 O s 68 -0.195971 3 O s
6 0.180022 1 O s 9 0.161223 1 O pz
37 0.158088 2 N py 64 -0.155849 3 O s
38 -0.153346 2 N pz 66 -0.153423 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814940D-01
MO Center= 2.9D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188273 4 C s
Vector 37 Occ=2.000000D+00 E=-3.682562D-01
MO Center= -1.2D+00, -7.7D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212158 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551794D-01
MO Center= -5.2D-01, -1.1D+00, -3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160197 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493815D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192793 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.186087D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150538 10 C py
Vector 41 Occ=2.000000D+00 E=-3.078912D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184517 6 C py 181 0.160579 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015857D-01
MO Center= -1.9D-01, -2.7D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147101 12 C py 123 0.133807 5 C px
209 0.133481 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629414D-01
MO Center= -9.3D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166415 17 H s 125 0.154710 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441447D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.243047 9 O px 243 0.213265 9 O px
235 0.167687 9 O px 268 -0.159314 10 C px
477 0.157317 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354699D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178365 7 O py 184 -0.175272 7 O s
457 0.154308 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171824D-01
MO Center= -3.4D-01, 6.9D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.144989 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020434D-01
MO Center= -5.5D-01, 6.4D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224673 15 O px 398 0.202866 15 O px
425 0.178090 16 O pz 423 -0.163463 16 O px
396 0.158255 15 O pz 429 0.157180 16 O pz
390 0.155021 15 O px
Vector 48 Occ=2.000000D+00 E=-1.974744D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245168 16 O px 372 0.237640 14 N s
427 -0.224019 16 O px 394 0.208106 15 O px
398 0.190874 15 O px 307 0.181866 11 C pz
419 -0.168869 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947737D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236760 3 O px 69 0.216481 3 O px
7 -0.201384 1 O px 9 0.184679 1 O pz
11 -0.183967 1 O px 13 0.166572 1 O pz
67 -0.165654 3 O pz 61 0.162895 3 O px
71 -0.150866 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923343D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188485 3 O pz 7 0.182342 1 O px
71 0.180572 3 O pz 11 0.164375 1 O px
43 0.164025 2 N s 65 0.162135 3 O px
396 0.154677 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795162D-01
MO Center= -7.3D-01, 2.1D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.234481 16 O py 396 0.225421 15 O pz
400 0.212961 15 O pz 428 0.211107 16 O py
420 0.164296 16 O py 392 0.155803 15 O pz
219 0.152340 8 C py
Vector 52 Occ=2.000000D+00 E=-1.752284D-01
MO Center= -1.1D+00, -5.4D-01, -6.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.174832 8 C py 396 0.173128 15 O pz
162 0.171085 6 C pz 183 0.168586 7 O pz
400 0.162010 15 O pz 187 0.158362 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715938D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261784 1 O py 67 -0.254919 3 O pz
12 0.237521 1 O py 71 -0.233858 3 O pz
4 0.183024 1 O py 131 -0.181549 5 C px
7 0.177740 1 O px 63 -0.177355 3 O pz
11 0.171843 1 O px 65 -0.163088 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441570D-01
MO Center= -1.4D+00, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.255007 7 O pz 187 0.249872 7 O pz
241 -0.198130 9 O pz 245 -0.197297 9 O pz
179 0.177637 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.308619D-01
MO Center= -1.1D-01, -5.3D-02, 9.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181128 11 C px
Vector 56 Occ=2.000000D+00 E=-4.976573D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182762 8 C px 214 0.181885 8 C px
330 -0.182561 12 C px 326 -0.176140 12 C px
219 -0.151954 8 C py
Vector 57 Occ=0.000000D+00 E= 3.324097D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280715 8 C pz 40 -0.246086 2 N px
161 0.228546 6 C py 36 -0.211440 2 N px
42 0.203726 2 N pz 38 0.173841 2 N pz
69 0.164418 3 O px 162 0.162583 6 C pz
11 0.160582 1 O px 41 0.156359 2 N py
Vector 58 Occ=0.000000D+00 E= 3.646346D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.356488 14 N px 275 0.319419 10 C s
365 0.304665 14 N px 372 -0.261270 14 N s
427 -0.238063 16 O px 398 -0.235665 15 O px
271 0.227905 10 C s 499 -0.216342 22 H s
307 -0.213627 11 C pz 423 -0.209492 16 O px
Vector 59 Occ=0.000000D+00 E= 8.280787D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312541 10 C s 479 -2.062572 20 H s
220 1.750709 8 C pz 489 -1.673712 21 H s
219 1.301933 8 C py 499 -1.289640 22 H s
161 -1.149194 6 C py 459 -1.135097 18 H s
271 0.907731 10 C s 372 -0.852148 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034753D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.813768 17 H s 133 -2.750525 5 C pz
479 -2.415450 20 H s 459 2.289806 18 H s
131 -2.177425 5 C px 275 2.016323 10 C s
102 1.804787 4 C px 161 1.805597 6 C py
217 -1.501016 8 C s 43 -1.396537 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103546D-01
MO Center= -1.3D+00, -2.9D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.014009 13 H s 161 2.807290 6 C py
459 2.405528 18 H s 335 2.348844 12 C py
479 -2.172501 20 H s 489 2.092803 21 H s
469 -1.825643 19 H s 133 -1.257349 5 C pz
449 1.185761 17 H s 131 -1.086183 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165427D-01
MO Center= -3.9D-01, -2.3D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.393429 10 C s 459 3.763402 18 H s
479 3.466828 20 H s 499 -3.421132 22 H s
219 2.964694 8 C py 335 2.942725 12 C py
352 -2.954583 13 H s 217 -2.473590 8 C s
489 -2.474540 21 H s 103 -1.976655 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281242D-01
MO Center= -4.5D-01, 7.9D-02, 3.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.210475 13 H s 335 -3.175050 12 C py
275 2.975754 10 C s 220 2.888080 8 C pz
449 2.612431 17 H s 479 2.607538 20 H s
489 -2.354775 21 H s 307 -2.298326 11 C pz
469 -2.002424 19 H s 333 -1.852733 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300044D-01
MO Center= 6.0D-01, -1.4D+00, 1.2D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.447122 17 H s 133 -5.236832 5 C pz
459 -4.774767 18 H s 352 -4.526536 13 H s
131 -4.383350 5 C px 161 -4.211753 6 C py
335 3.840693 12 C py 219 2.760281 8 C py
132 2.131675 5 C py 104 1.952591 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377252D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.533985 18 H s 499 3.277202 22 H s
489 -2.688784 21 H s 352 -2.389795 13 H s
161 2.274291 6 C py 335 1.690051 12 C py
278 1.166542 10 C pz 449 -1.078925 17 H s
334 0.904140 12 C px 131 0.853478 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415425D-01
MO Center= -2.6D-01, -8.6D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.887533 18 H s 161 3.047869 6 C py
499 2.412115 22 H s 104 -2.263305 4 C pz
489 -1.778006 21 H s 307 -1.767451 11 C pz
479 -1.568075 20 H s 219 -1.501662 8 C py
305 -1.423764 11 C px 372 -1.321910 14 N s
Vector 67 Occ=0.000000D+00 E= 1.473098D-01
MO Center= -1.1D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.930125 18 H s 219 4.799456 8 C py
275 3.874790 10 C s 43 -3.847451 2 N s
217 -3.133847 8 C s 130 3.023401 5 C s
131 -3.037656 5 C px 104 2.957173 4 C pz
277 2.969033 10 C py 372 -2.919782 14 N s
Vector 68 Occ=0.000000D+00 E= 1.630050D-01
MO Center= 3.5D-01, 1.2D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.720425 2 N s 459 -4.674262 18 H s
102 -4.493581 4 C px 104 -4.247845 4 C pz
161 -3.855285 6 C py 307 -3.534053 11 C pz
449 3.519738 17 H s 489 2.878175 21 H s
372 -2.196358 14 N s 499 -2.179948 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800265D-01
MO Center= -2.5D-01, -1.8D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.764250 18 H s 449 -3.447730 17 H s
160 3.385560 6 C px 131 3.159690 5 C px
133 2.283367 5 C pz 372 2.135061 14 N s
307 2.103319 11 C pz 103 2.005525 4 C py
499 -1.969391 22 H s 335 -1.860886 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812078D-01
MO Center= 5.4D-02, -8.1D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.306236 6 C py 372 -3.979325 14 N s
307 -3.555894 11 C pz 479 3.506354 20 H s
489 -3.068730 21 H s 459 2.743716 18 H s
276 2.641254 10 C px 306 2.075574 11 C py
430 2.079603 16 O s 275 1.991025 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870598D-01
MO Center= -9.1D-02, 7.8D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.098014 11 C pz 372 5.952250 14 N s
217 -4.319060 8 C s 459 -4.192826 18 H s
161 -4.059392 6 C py 103 -3.674680 4 C py
352 3.599869 13 H s 304 -3.272245 11 C s
159 -2.882793 6 C s 277 2.665737 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902162D-01
MO Center= -3.2D-01, -1.2D+00, 4.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.608606 10 C s 161 -5.611559 6 C py
220 4.959709 8 C pz 459 -4.971622 18 H s
219 3.831403 8 C py 278 2.686831 10 C pz
132 2.493493 5 C py 130 -2.464971 5 C s
306 -2.344717 11 C py 102 -2.177842 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979349D-01
MO Center= -8.1D-01, 5.2D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.887256 2 N s 220 -5.075565 8 C pz
275 -4.507364 10 C s 307 4.209550 11 C pz
372 3.979012 14 N s 103 -2.961277 4 C py
217 -2.968612 8 C s 102 -2.794857 4 C px
72 -2.612906 3 O s 160 -2.584700 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006774D-01
MO Center= -1.1D+00, -8.9D-01, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.044794 8 C pz 489 4.224230 21 H s
162 3.975681 6 C pz 130 -3.670972 5 C s
131 3.427230 5 C px 101 -3.391026 4 C s
372 3.388057 14 N s 103 2.807487 4 C py
217 2.677939 8 C s 277 2.646315 10 C py
Vector 75 Occ=0.000000D+00 E= 2.008891D-01
MO Center= -4.4D-02, -2.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.288188 10 C s 161 -6.992655 6 C py
459 -6.512633 18 H s 219 6.085708 8 C py
220 5.407717 8 C pz 43 5.005277 2 N s
499 -3.639780 22 H s 102 -3.613094 4 C px
103 -2.737355 4 C py 277 2.427188 10 C py
Vector 76 Occ=0.000000D+00 E= 2.097855D-01
MO Center= -5.2D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.919197 6 C pz 217 6.682051 8 C s
131 4.526075 5 C px 459 -4.527614 18 H s
275 -4.005175 10 C s 306 -3.697437 11 C py
159 3.582722 6 C s 336 -2.935206 12 C pz
489 2.792580 21 H s 307 2.737191 11 C pz
Vector 77 Occ=0.000000D+00 E= 2.148526D-01
MO Center= -4.8D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.482520 10 C s 372 -6.839802 14 N s
307 -6.551608 11 C pz 161 4.766726 6 C py
220 4.779464 8 C pz 479 -4.707675 20 H s
132 4.143994 5 C py 401 4.088438 15 O s
104 -3.773702 4 C pz 101 -3.732193 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196486D-01
MO Center= -3.6D-02, 6.2D-02, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.020049 10 C s 401 -4.811223 15 O s
372 3.831432 14 N s 334 -3.374143 12 C px
499 -3.333853 22 H s 132 3.228741 5 C py
102 3.050081 4 C px 305 2.926846 11 C px
374 2.721180 14 N py 162 2.427726 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.210902D-01
MO Center= -5.5D-01, -5.7D-01, 4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -6.935234 14 N s 43 6.856593 2 N s
307 -6.602132 11 C pz 104 -6.391175 4 C pz
160 5.511710 6 C px 219 5.535345 8 C py
220 4.701875 8 C pz 275 3.589989 10 C s
479 3.580765 20 H s 336 3.303607 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286771D-01
MO Center= 3.2D-01, -7.8D-01, 2.7D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.896792 8 C py 275 10.593491 10 C s
217 -9.717580 8 C s 131 -7.716173 5 C px
335 7.570278 12 C py 103 -6.640718 4 C py
162 -6.561997 6 C pz 305 6.424592 11 C px
352 -5.418173 13 H s 133 -5.336588 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336718D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.102299 10 C s 217 8.029430 8 C s
132 7.384292 5 C py 220 6.780990 8 C pz
131 6.177526 5 C px 104 -6.050564 4 C pz
219 -5.814787 8 C py 130 -5.432390 5 C s
159 5.116701 6 C s 305 -5.061160 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395878D-01
MO Center= 2.3D-01, 2.9D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.546687 2 N s 220 6.039783 8 C pz
102 -5.905281 4 C px 131 5.610186 5 C px
161 4.119859 6 C py 72 -3.866864 3 O s
101 -3.803355 4 C s 14 -3.626668 1 O s
104 -3.630927 4 C pz 218 3.456514 8 C px
Vector 83 Occ=0.000000D+00 E= 2.413856D-01
MO Center= 6.7D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.465884 12 C py 352 -8.298103 13 H s
43 6.188807 2 N s 218 5.423231 8 C px
275 -3.716733 10 C s 499 3.612198 22 H s
161 3.440710 6 C py 306 -3.366687 11 C py
334 3.262313 12 C px 305 -3.120275 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443068D-01
MO Center= -1.1D-01, -1.1D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.657642 10 C s 449 6.501161 17 H s
459 -5.823369 18 H s 217 -5.444408 8 C s
161 -4.856503 6 C py 103 -4.371866 4 C py
133 -4.106038 5 C pz 306 4.095704 11 C py
132 3.917366 5 C py 131 -3.815996 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517266D-01
MO Center= -7.6D-01, -7.8D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.935850 6 C pz 160 6.821325 6 C px
130 -6.211637 5 C s 335 -5.469028 12 C py
430 5.149867 16 O s 103 5.056213 4 C py
218 -4.512314 8 C px 219 -4.405652 8 C py
217 4.347966 8 C s 352 4.103399 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524847D-01
MO Center= 1.3D-01, -1.8D+00, 1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.870067 5 C pz 449 -10.047591 17 H s
459 8.731750 18 H s 43 6.767188 2 N s
161 6.615162 6 C py 131 6.359013 5 C px
104 -6.033339 4 C pz 275 5.575764 10 C s
220 3.357611 8 C pz 160 2.837218 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587355D-01
MO Center= 7.7D-02, -3.6D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.601005 6 C pz 131 10.513382 5 C px
220 9.514146 8 C pz 217 8.857210 8 C s
159 6.654275 6 C s 130 -6.543086 5 C s
104 -6.065979 4 C pz 101 -5.972435 4 C s
459 -5.967917 18 H s 103 5.917496 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678079D-01
MO Center= -3.5D-01, 6.6D-02, 4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.288668 5 C px 305 -9.434499 11 C px
162 7.539184 6 C pz 102 -7.467405 4 C px
132 6.228332 5 C py 372 -5.532187 14 N s
217 5.289005 8 C s 101 -4.561065 4 C s
219 -4.549689 8 C py 130 -4.394392 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682830D-01
MO Center= -4.1D-01, -8.7D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.674536 14 N s 160 7.975660 6 C px
162 7.209347 6 C pz 218 -6.207498 8 C px
130 -6.052861 5 C s 430 -5.697222 16 O s
489 -5.695577 21 H s 459 5.118519 18 H s
217 5.035270 8 C s 161 4.710308 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774849D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.673340 6 C pz 131 7.806397 5 C px
336 -7.746891 12 C pz 217 5.984036 8 C s
219 -4.784889 8 C py 307 4.660216 11 C pz
132 4.442538 5 C py 102 -4.154100 4 C px
352 -4.008760 13 H s 103 3.980184 4 C py
Vector 91 Occ=0.000000D+00 E= 2.828160D-01
MO Center= 2.5D-01, -1.0D+00, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.790906 5 C py 14 6.739908 1 O s
336 -5.968935 12 C pz 45 5.911938 2 N py
334 -5.806274 12 C px 46 -5.352344 2 N pz
162 5.256946 6 C pz 218 -4.980361 8 C px
72 -4.601052 3 O s 160 4.611465 6 C px
Vector 92 Occ=0.000000D+00 E= 2.855154D-01
MO Center= -3.1D-01, -4.5D-02, 7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.413192 14 N s 220 -10.013989 8 C pz
307 9.272206 11 C pz 159 -5.027883 6 C s
132 -4.844259 5 C py 45 -4.555953 2 N py
72 4.572713 3 O s 217 -4.317820 8 C s
131 -4.235377 5 C px 401 -3.876245 15 O s
Vector 93 Occ=0.000000D+00 E= 2.867556D-01
MO Center= 2.0D-01, -5.9D-03, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.496616 5 C px 217 21.492178 8 C s
220 20.572259 8 C pz 132 18.755286 5 C py
104 -18.563037 4 C pz 162 18.047002 6 C pz
307 -17.806877 11 C pz 160 17.669974 6 C px
130 -15.779031 5 C s 101 -15.500355 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912836D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.113964 2 N s 102 -8.962646 4 C px
219 8.257111 8 C py 161 -8.212065 6 C py
372 6.715970 14 N s 306 -5.870834 11 C py
103 -5.711701 4 C py 14 -5.470158 1 O s
459 -5.186268 18 H s 335 5.140928 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957586D-01
MO Center= -2.1D-01, 7.9D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.884913 11 C pz 103 -10.715555 4 C py
161 -8.431300 6 C py 220 -8.065984 8 C pz
372 7.783471 14 N s 219 7.537652 8 C py
217 -7.429755 8 C s 45 6.846400 2 N py
72 -6.782170 3 O s 104 5.858241 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026532D-01
MO Center= 1.4D-02, -5.0D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.889479 2 N s 220 -10.145624 8 C pz
219 -9.177127 8 C py 372 -8.896693 14 N s
102 -8.813182 4 C px 306 7.755643 11 C py
275 -7.545125 10 C s 104 -6.959186 4 C pz
14 -6.742586 1 O s 307 -6.558783 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071030D-01
MO Center= -2.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.719392 5 C px 372 13.378604 14 N s
307 11.822088 11 C pz 162 10.874890 6 C pz
219 -8.292211 8 C py 336 -8.263778 12 C pz
130 -8.126824 5 C s 217 7.972364 8 C s
43 6.698926 2 N s 101 -6.661690 4 C s
Vector 98 Occ=0.000000D+00 E= 3.143532D-01
MO Center= 4.8D-01, -4.6D-01, -9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.325105 8 C py 307 6.780634 11 C pz
372 6.526337 14 N s 161 -5.906727 6 C py
217 -5.629360 8 C s 131 -5.383729 5 C px
306 -5.035786 11 C py 103 -4.631272 4 C py
275 4.610789 10 C s 159 -4.556327 6 C s
Vector 99 Occ=0.000000D+00 E= 3.247337D-01
MO Center= 3.0D-01, 6.6D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.057339 2 N s 104 -5.995716 4 C pz
220 5.867977 8 C pz 372 -5.494947 14 N s
102 -4.674539 4 C px 162 4.622183 6 C pz
307 -4.426748 11 C pz 459 -3.941790 18 H s
97 -3.753124 4 C s 130 -3.434652 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305095D-01
MO Center= -5.0D-01, -5.4D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.663875 10 C s 219 10.819951 8 C py
162 -7.531874 6 C pz 336 7.230158 12 C pz
43 -7.144482 2 N s 307 -6.766440 11 C pz
217 -6.239713 8 C s 160 -5.933547 6 C px
130 5.655902 5 C s 220 5.489916 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.349373D-01
MO Center= 1.6D-01, -5.7D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.854824 8 C s 219 -18.104481 8 C py
103 15.039874 4 C py 43 -13.499273 2 N s
162 13.554416 6 C pz 131 12.324430 5 C px
160 12.032058 6 C px 130 -11.157897 5 C s
372 10.697881 14 N s 220 10.390913 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.405999D-01
MO Center= 3.9D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.273460 8 C s 104 10.191217 4 C pz
131 -9.975170 5 C px 372 9.314874 14 N s
162 -8.945122 6 C pz 219 8.626677 8 C py
220 -7.986536 8 C pz 307 7.832374 11 C pz
132 -7.213984 5 C py 160 -6.951590 6 C px
Vector 103 Occ=0.000000D+00 E= 3.455796D-01
MO Center= -5.3D-01, -5.8D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.630046 14 N s 43 7.172326 2 N s
401 -5.647999 15 O s 307 5.212354 11 C pz
304 -3.772302 11 C s 306 -3.673522 11 C py
213 -3.531786 8 C s 374 3.462504 14 N py
159 -3.408145 6 C s 102 -3.104654 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533791D-01
MO Center= -4.1D-01, -3.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.453072 10 C s 220 8.771284 8 C pz
307 -8.207956 11 C pz 104 -7.523061 4 C pz
43 6.418370 2 N s 336 5.625341 12 C pz
133 4.298313 5 C pz 306 3.787627 11 C py
271 3.717688 10 C s 305 -3.496057 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621246D-01
MO Center= -1.2D-01, -3.8D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.718472 8 C pz 275 12.944258 10 C s
131 11.186204 5 C px 307 -11.047028 11 C pz
132 10.154297 5 C py 101 -9.567468 4 C s
162 9.025481 6 C pz 130 -8.941894 5 C s
160 8.919239 6 C px 217 7.993749 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687690D-01
MO Center= -1.6D-01, -1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.018164 5 C px 217 9.351166 8 C s
372 -7.037981 14 N s 132 6.510782 5 C py
162 6.351007 6 C pz 220 6.376228 8 C pz
101 -6.091345 4 C s 305 -5.929207 11 C px
103 5.856780 4 C py 307 -5.848443 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.723845D-01
MO Center= -2.2D-01, 1.1D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.579771 14 N s 14 -4.067354 1 O s
46 4.030023 2 N pz 336 3.882083 12 C pz
133 3.723469 5 C pz 45 -3.634754 2 N py
104 -3.489060 4 C pz 307 3.478572 11 C pz
132 -3.210659 5 C py 72 3.186936 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792480D-01
MO Center= 2.0D-01, 5.6D-02, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.179551 12 C pz 131 -7.883595 5 C px
217 -7.352026 8 C s 103 -6.288221 4 C py
334 5.959134 12 C px 101 5.411707 4 C s
220 -5.376359 8 C pz 219 4.987705 8 C py
374 4.917195 14 N py 130 4.857754 5 C s
Vector 109 Occ=0.000000D+00 E= 3.811781D-01
MO Center= 5.7D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.673657 5 C px 220 13.643917 8 C pz
217 11.548374 8 C s 162 9.873126 6 C pz
132 9.803597 5 C py 104 -8.700414 4 C pz
306 -8.659995 11 C py 160 7.985934 6 C px
161 -8.006056 6 C py 101 -7.664978 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851906D-01
MO Center= -5.0D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.918996 5 C px 220 9.517530 8 C pz
130 -9.195943 5 C s 162 8.831420 6 C pz
217 8.630073 8 C s 336 -8.476408 12 C pz
160 8.215757 6 C px 275 -8.213657 10 C s
218 -8.008417 8 C px 101 -7.443058 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921919D-01
MO Center= 1.0D-02, -3.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.297404 10 C s 219 7.710510 8 C py
217 -7.626082 8 C s 132 -6.830919 5 C py
305 5.682982 11 C px 159 -4.353405 6 C s
307 4.342111 11 C pz 162 -4.263139 6 C pz
131 -3.853424 5 C px 459 3.866311 18 H s
Vector 112 Occ=0.000000D+00 E= 3.940929D-01
MO Center= 2.1D-01, 5.8D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.898909 6 C py 130 8.174215 5 C s
219 8.011162 8 C py 220 -7.988904 8 C pz
104 7.143959 4 C pz 101 6.571260 4 C s
307 5.585548 11 C pz 43 -5.296626 2 N s
162 -5.264428 6 C pz 372 -5.053566 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968546D-01
MO Center= 2.2D-01, 3.8D-01, 7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.910108 10 C s 220 9.673555 8 C pz
219 8.711767 8 C py 132 5.370689 5 C py
307 -4.721448 11 C pz 335 4.697643 12 C py
306 -4.266941 11 C py 130 -4.081705 5 C s
162 3.813781 6 C pz 305 3.684271 11 C px
Vector 114 Occ=0.000000D+00 E= 4.015945D-01
MO Center= -2.0D-01, -1.1D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.846777 10 C s 220 10.102369 8 C pz
218 -9.076957 8 C px 335 -9.022066 12 C py
161 -8.271839 6 C py 162 7.770555 6 C pz
334 -7.717065 12 C px 130 -7.661059 5 C s
352 7.180650 13 H s 305 7.106196 11 C px
Vector 115 Occ=0.000000D+00 E= 4.161594D-01
MO Center= -6.5D-01, -2.6D-01, 8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.707520 11 C pz 220 15.592624 8 C pz
103 12.467902 4 C py 217 11.616221 8 C s
372 -10.056604 14 N s 130 -9.904788 5 C s
104 -9.412298 4 C pz 162 9.394727 6 C pz
101 -8.933452 4 C s 160 8.572043 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180577D-01
MO Center= 2.3D-01, 1.1D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.231777 10 C s 335 5.386546 12 C py
336 -5.105681 12 C pz 104 4.933283 4 C pz
133 -4.869918 5 C pz 305 4.559353 11 C px
352 -4.144850 13 H s 271 3.610436 10 C s
126 -3.243672 5 C s 449 3.228564 17 H s
Vector 117 Occ=0.000000D+00 E= 4.226443D-01
MO Center= -2.1D-01, -4.4D-01, 8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.729773 6 C py 459 7.082495 18 H s
217 -7.005890 8 C s 307 -6.929895 11 C pz
45 5.946842 2 N py 14 5.823068 1 O s
305 5.691562 11 C px 306 5.297656 11 C py
103 -5.082019 4 C py 46 -4.761785 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.239757D-01
MO Center= -8.7D-01, -7.8D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.281478 6 C py 220 7.708702 8 C pz
307 -7.098839 11 C pz 103 7.002212 4 C py
459 6.438934 18 H s 372 -5.486797 14 N s
217 5.158239 8 C s 131 4.894453 5 C px
133 4.595613 5 C pz 335 -4.568033 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336441D-01
MO Center= -2.6D-01, -1.9D-01, 7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.569363 14 N py 217 7.632861 8 C s
104 -6.955121 4 C pz 131 6.382198 5 C px
219 -6.352837 8 C py 306 -6.247921 11 C py
133 6.203598 5 C pz 401 -6.115209 15 O s
430 6.143584 16 O s 449 -4.543841 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386566D-01
MO Center= 2.6D-01, -3.3D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.060501 5 C py 220 8.069654 8 C pz
217 6.135219 8 C s 449 6.152768 17 H s
162 6.014873 6 C pz 336 -5.575776 12 C pz
161 -5.309926 6 C py 160 5.226755 6 C px
126 -4.988249 5 C s 102 4.821857 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430381D-01
MO Center= -2.5D-01, 3.6D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.965474 12 C py 306 -8.274939 11 C py
219 7.967062 8 C py 46 -5.661454 2 N pz
72 -4.295708 3 O s 45 4.168851 2 N py
329 4.128571 12 C s 275 4.076910 10 C s
104 3.993721 4 C pz 14 3.712971 1 O s
Vector 122 Occ=0.000000D+00 E= 4.454289D-01
MO Center= -9.7D-02, 1.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.559303 6 C pz 132 10.360929 5 C py
131 8.949640 5 C px 219 -8.450239 8 C py
217 7.747034 8 C s 220 7.600696 8 C pz
130 -6.328322 5 C s 305 -5.931279 11 C px
101 -5.878686 4 C s 160 5.821826 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512391D-01
MO Center= -4.3D-02, -3.6D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.399121 4 C pz 220 -8.748145 8 C pz
219 7.202034 8 C py 133 -7.163179 5 C pz
372 -7.197244 14 N s 374 6.820269 14 N py
336 -6.481439 12 C pz 335 5.581043 12 C py
306 -5.347221 11 C py 430 5.363711 16 O s
Vector 124 Occ=0.000000D+00 E= 4.527386D-01
MO Center= -1.1D+00, -1.4D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.541119 10 C s 218 9.193980 8 C px
220 -7.390934 8 C pz 160 -6.972543 6 C px
375 5.705545 14 N pz 305 -5.374480 11 C px
130 5.008297 5 C s 372 -4.849079 14 N s
430 4.511241 16 O s 307 -4.484037 11 C pz
Vector 125 Occ=0.000000D+00 E= 4.583659D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.839588 8 C pz 307 -9.547353 11 C pz
217 7.450245 8 C s 159 7.020567 6 C s
188 -4.924302 7 O s 131 4.702580 5 C px
213 4.155081 8 C s 499 -4.030548 22 H s
248 -3.999396 9 O py 373 -4.001757 14 N px
Vector 126 Occ=0.000000D+00 E= 4.639276D-01
MO Center= -5.4D-01, 6.0D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.024066 8 C pz 307 -8.427392 11 C pz
43 8.238001 2 N s 14 -5.966267 1 O s
162 -5.528071 6 C pz 372 -5.230510 14 N s
102 5.066028 4 C px 104 -4.813311 4 C pz
375 4.364784 14 N pz 335 4.140818 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673293D-01
MO Center= 2.6D-01, -3.7D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.909530 8 C s 103 13.932008 4 C py
219 -12.864589 8 C py 131 12.156773 5 C px
162 10.560014 6 C pz 130 -8.849675 5 C s
220 8.722224 8 C pz 101 -7.924570 4 C s
45 -7.559657 2 N py 159 7.517979 6 C s
Vector 128 Occ=0.000000D+00 E= 4.743104D-01
MO Center= -4.0D-02, -3.6D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.356415 5 C px 43 10.263998 2 N s
162 8.608367 6 C pz 217 7.059620 8 C s
336 -7.059608 12 C pz 72 -5.921758 3 O s
133 5.359238 5 C pz 449 -5.316051 17 H s
102 -4.869038 4 C px 219 -4.864650 8 C py
Vector 129 Occ=0.000000D+00 E= 4.777665D-01
MO Center= -1.9D-01, -3.5D-02, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.040374 8 C pz 131 9.132140 5 C px
217 7.546215 8 C s 43 6.974863 2 N s
372 -6.751997 14 N s 101 -6.545960 4 C s
130 -5.785798 5 C s 103 5.318722 4 C py
375 -5.301753 14 N pz 132 5.151158 5 C py
Vector 130 Occ=0.000000D+00 E= 4.815399D-01
MO Center= 1.0D-01, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.445799 8 C pz 104 11.432646 4 C pz
131 -9.529730 5 C px 372 -9.506317 14 N s
307 8.893238 11 C pz 217 -7.914530 8 C s
130 6.787680 5 C s 162 -6.672309 6 C pz
132 -6.610150 5 C py 160 -6.536923 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866296D-01
MO Center= -9.3D-02, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.238862 14 N s 43 7.895466 2 N s
430 -6.025588 16 O s 220 -5.706310 8 C pz
161 5.662425 6 C py 307 5.380654 11 C pz
459 4.311343 18 H s 219 -4.129639 8 C py
335 3.989090 12 C py 218 -3.952373 8 C px
Vector 132 Occ=0.000000D+00 E= 4.927903D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.901861 6 C px 131 14.756822 5 C px
217 13.624106 8 C s 220 12.229066 8 C pz
132 11.901843 5 C py 101 -10.427640 4 C s
133 9.687396 5 C pz 130 -9.510060 5 C s
162 9.509546 6 C pz 334 -9.474715 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993088D-01
MO Center= -7.2D-01, -2.4D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.616678 14 N s 162 -7.844134 6 C pz
220 -7.882601 8 C pz 218 7.767478 8 C px
188 7.246395 7 O s 217 -7.029605 8 C s
307 6.494043 11 C pz 401 -6.428777 15 O s
430 -6.217296 16 O s 160 -5.864028 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043011D-01
MO Center= 1.4D-02, 4.6D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.966568 14 N s 43 12.901032 2 N s
103 -8.536451 4 C py 217 -8.388511 8 C s
72 -8.120309 3 O s 131 -7.581820 5 C px
160 -7.474997 6 C px 430 -6.781097 16 O s
401 -5.735641 15 O s 130 5.647223 5 C s
center of mass
--------------
x = -0.11418556 y = -0.08221860 z = 0.03873075
moments of inertia (a.u.)
------------------
4216.922504317869 -833.928525706440 -1138.063743269742
-833.928525706440 4202.969035539280 -244.989476731423
-1138.063743269742 -244.989476731423 2946.525961819823
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.093401 7.889233 7.889233 -15.685065
1 0 1 0 -0.964499 9.042054 9.042054 -19.048606
1 0 0 1 -0.622116 -1.749657 -1.749657 2.877198
2 2 0 0 -83.689408 -417.411913 -417.411913 751.134418
2 1 1 0 -8.189298 -221.709122 -221.709122 435.228947
2 1 0 1 -9.496775 -290.547315 -290.547315 571.597855
2 0 2 0 -73.954541 -442.767935 -442.767935 811.581329
2 0 1 1 3.313018 -70.545955 -70.545955 144.404928
2 0 0 2 -90.504896 -752.625112 -752.625112 1414.745329
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.362328 0.702486 5.729785 0.000036 -0.000052 0.000081
2 N 3.559116 1.849154 3.866584 -0.000004 0.000124 -0.000132
3 O 4.374198 3.937819 3.229810 -0.000036 -0.000082 0.000029
4 C 1.556342 0.678036 2.351233 -0.000033 -0.000012 0.000022
5 C 0.586493 -1.626288 3.116192 0.000044 -0.000002 -0.000056
6 C -1.723285 -2.598488 1.893995 -0.000004 0.000014 0.000039
7 O -4.108567 -1.816209 3.234321 -0.000019 -0.000005 -0.000018
8 C -1.735736 -1.851444 -0.809708 -0.000021 0.000025 0.000039
9 O -3.091121 -3.368826 -2.440063 -0.000052 -0.000015 -0.000019
10 C -1.629851 -5.205288 -3.762801 0.000030 -0.000043 -0.000033
11 C -0.706658 0.466576 -1.495910 0.000110 0.000034 -0.000010
12 C 0.828265 1.897538 0.128505 0.000002 0.000010 0.000040
13 H 1.499185 3.740033 -0.385870 -0.000022 -0.000029 -0.000013
14 N -1.148179 1.534844 -4.004030 -0.000023 -0.000002 -0.000022
15 O -1.380342 3.845813 -4.176188 0.000001 0.000015 0.000010
16 O -1.251196 0.109583 -5.839722 0.000010 -0.000008 -0.000000
17 H 1.406040 -2.611011 4.697872 -0.000029 0.000031 0.000019
18 H -1.872465 -4.646109 2.052763 0.000006 -0.000012 0.000001
19 H -4.021610 -0.004460 3.376612 0.000010 -0.000006 0.000018
20 H -2.949647 -6.275375 -4.925731 -0.000006 0.000005 -0.000006
21 H -0.691912 -6.489469 -2.440163 -0.000005 -0.000003 0.000011
22 H -0.227043 -4.299382 -4.968757 0.000005 0.000013 0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.60 |
----------------------------------------
| WALL | 0.01 | 19.44 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 34 -831.89955899 -2.1D-07 0.00010 0.00002 0.00084 0.00271 4447.8
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 1.23328 0.00010
2 Stretch 2 3 1.23338 -0.00009
3 Stretch 2 4 1.46639 -0.00002
4 Stretch 4 5 1.38354 -0.00002
5 Stretch 4 12 1.39584 -0.00002
6 Stretch 5 6 1.47545 -0.00000
7 Stretch 5 17 1.07711 -0.00001
8 Stretch 6 7 1.50588 0.00000
9 Stretch 6 8 1.48436 0.00001
10 Stretch 6 18 1.08967 0.00001
11 Stretch 7 19 0.96279 -0.00000
12 Stretch 8 9 1.37968 0.00007
13 Stretch 8 11 1.39035 0.00003
14 Stretch 9 10 1.42559 0.00004
15 Stretch 10 20 1.08956 0.00001
16 Stretch 10 21 1.09454 0.00001
17 Stretch 10 22 1.09001 0.00001
18 Stretch 11 12 1.40430 -0.00003
19 Stretch 11 14 1.46141 0.00002
20 Stretch 12 13 1.07274 -0.00003
21 Stretch 14 15 1.23244 0.00001
22 Stretch 14 16 1.23103 0.00000
23 Bend 1 2 3 122.60237 -0.00000
24 Bend 1 2 4 118.57667 0.00000
25 Bend 2 4 5 118.72351 0.00000
26 Bend 2 4 12 117.70403 -0.00002
27 Bend 3 2 4 118.82096 -0.00000
28 Bend 4 5 6 119.10179 0.00001
29 Bend 4 5 17 120.29073 -0.00001
30 Bend 4 12 11 115.22423 0.00001
31 Bend 4 12 13 122.86517 0.00001
32 Bend 5 4 12 123.47891 0.00002
33 Bend 5 6 7 113.08317 0.00000
34 Bend 5 6 8 109.47081 -0.00001
35 Bend 5 6 18 111.89741 0.00001
36 Bend 6 5 17 120.36369 -0.00000
37 Bend 6 7 19 105.69499 -0.00000
38 Bend 6 8 9 116.74648 0.00001
39 Bend 6 8 11 119.01018 -0.00002
40 Bend 7 6 8 112.15123 0.00001
41 Bend 7 6 18 100.15521 -0.00000
42 Bend 8 6 18 109.80519 0.00000
43 Bend 8 9 10 114.94763 0.00001
44 Bend 8 11 12 122.84773 -0.00001
45 Bend 8 11 14 121.05442 -0.00000
46 Bend 9 8 11 123.62572 0.00000
47 Bend 9 10 20 106.49424 -0.00000
48 Bend 9 10 21 110.80775 -0.00000
49 Bend 9 10 22 110.91990 -0.00001
50 Bend 11 12 13 121.74932 -0.00002
51 Bend 11 14 15 117.83329 -0.00001
52 Bend 11 14 16 119.12644 -0.00000
53 Bend 12 11 14 116.09189 0.00001
54 Bend 15 14 16 123.03752 0.00001
55 Bend 20 10 21 109.21823 0.00000
56 Bend 20 10 22 109.53817 0.00000
57 Bend 21 10 22 109.79209 0.00001
58 Torsion 1 2 4 5 2.13184 0.00000
59 Torsion 1 2 4 12 -174.47503 0.00000
60 Torsion 2 4 5 6 168.95981 -0.00000
61 Torsion 2 4 5 17 -5.38905 0.00001
62 Torsion 2 4 12 11 167.69185 -0.00001
63 Torsion 2 4 12 13 -7.76115 -0.00000
64 Torsion 3 2 4 5 -177.88984 0.00000
65 Torsion 3 2 4 12 5.50329 0.00000
66 Torsion 4 5 6 7 -91.12390 0.00000
67 Torsion 4 5 6 8 34.70783 0.00000
68 Torsion 4 5 6 18 156.67444 0.00000
69 Torsion 4 12 11 8 8.82403 0.00001
70 Torsion 4 12 11 14 -170.29464 -0.00000
71 Torsion 5 4 12 11 -8.74044 -0.00001
72 Torsion 5 4 12 13 175.80656 -0.00000
73 Torsion 5 6 7 19 53.47138 -0.00001
74 Torsion 5 6 8 9 154.14959 0.00000
75 Torsion 5 6 8 11 -34.52976 0.00001
76 Torsion 6 5 4 12 -14.64217 -0.00001
77 Torsion 6 8 9 10 -97.05725 0.00000
78 Torsion 6 8 11 12 14.27693 -0.00001
79 Torsion 6 8 11 14 -166.64701 0.00000
80 Torsion 7 6 5 17 83.22073 -0.00001
81 Torsion 7 6 8 9 -79.48621 0.00000
82 Torsion 7 6 8 11 91.83444 0.00001
83 Torsion 8 6 5 17 -150.94754 -0.00001
84 Torsion 8 6 7 19 -70.91094 -0.00000
85 Torsion 8 9 10 20 178.64540 0.00001
86 Torsion 8 9 10 21 59.97487 0.00000
87 Torsion 8 9 10 22 -62.23780 0.00000
88 Torsion 8 11 12 13 -175.66720 0.00000
89 Torsion 8 11 14 15 144.25321 -0.00000
90 Torsion 8 11 14 16 -36.33181 -0.00001
91 Torsion 9 8 6 18 30.93632 0.00000
92 Torsion 9 8 11 12 -175.03672 -0.00000
93 Torsion 9 8 11 14 4.03935 0.00001
94 Torsion 10 9 8 11 92.06207 -0.00000
95 Torsion 11 8 6 18 -157.74303 0.00001
96 Torsion 12 4 5 17 171.00898 0.00000
97 Torsion 12 11 14 15 -36.61108 0.00000
98 Torsion 12 11 14 16 142.80390 -0.00000
99 Torsion 13 12 11 14 5.21413 -0.00001
100 Torsion 17 5 6 18 -28.98093 -0.00001
101 Torsion 18 6 7 19 172.69344 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.83568E-07
Largest S eigenvalue : 6.12226E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.84D-07 1.55D-06 2.26D-06 5.54D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4248.4
Time prior to 1st pass: 4248.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995268427 -1.86D+03 6.25D-05 2.02D-04 4258.2
d= 0,ls=0.0,diis 2 -831.8995549821 -2.81D-05 2.53D-05 3.76D-05 4267.9
d= 0,ls=0.0,diis 3 -831.8995283129 2.67D-05 1.89D-05 3.18D-04 4277.7
d= 0,ls=0.0,diis 4 -831.8995586685 -3.04D-05 2.53D-06 1.11D-06 4287.5
d= 0,ls=0.0,diis 5 -831.8995587078 -3.92D-08 1.49D-06 6.92D-07 4297.2
Total DFT energy = -831.899558707757
One electron energy = -3197.127703073846
Coulomb energy = 1442.106584213140
Exchange-Corr. energy = -106.109622000980
Nuclear repulsion energy = 1029.231182153927
Numeric. integr. density = 112.000023748951
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004217D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107829D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389625 14 N s 422 0.268684 16 O s
393 0.266503 15 O s 368 0.164109 14 N s
426 0.158029 16 O s 397 0.152843 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101774D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390588 2 N s 6 0.268087 1 O s
64 0.267019 3 O s 10 0.157462 1 O s
68 0.156019 3 O s 39 0.150555 2 N s
Vector 18 Occ=2.000000D+00 E=-9.398144D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.441204 9 O s 242 0.278199 9 O s
393 -0.178288 15 O s 422 0.155984 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304348D-01
MO Center= -8.2D-01, 3.4D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.324505 16 O s 393 0.311981 15 O s
238 0.235667 9 O s 426 -0.232883 16 O s
397 0.219936 15 O s 366 0.166045 14 N py
242 0.156672 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264148D-01
MO Center= 2.2D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357107 1 O s 64 -0.357913 3 O s
10 0.264221 1 O s 68 -0.264839 3 O s
37 -0.164660 2 N py
Vector 21 Occ=2.000000D+00 E=-8.710810D-01
MO Center= -1.9D+00, -8.7D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503070 7 O s 184 0.347967 7 O s
176 -0.170747 7 O s 151 0.168642 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489921D-01
MO Center= 9.8D-02, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251188 11 C s 93 0.241224 4 C s
325 0.212295 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938291D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248526 4 C s 296 -0.242503 11 C s
372 0.158215 14 N s
Vector 24 Occ=2.000000D+00 E=-6.440445D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267098 6 C s 209 0.203572 8 C s
122 0.161068 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000749D-01
MO Center= -4.0D-01, -1.6D+00, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351110 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759205D-01
MO Center= 8.3D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286756 12 C s 364 -0.221114 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361658D-01
MO Center= 3.9D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.210833 5 C s 209 0.207238 8 C s
267 0.199399 10 C s 35 0.194718 2 N s
238 -0.163748 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008205D-01
MO Center= -4.7D-01, -4.1D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250128 6 C s 325 0.171937 12 C s
Vector 29 Occ=2.000000D+00 E=-4.586927D-01
MO Center= 3.9D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218054 16 O s 422 0.200806 16 O s
364 -0.195928 14 N s 397 0.169405 15 O s
393 0.159704 15 O s
Vector 30 Occ=2.000000D+00 E=-4.448990D-01
MO Center= 9.2D-01, 7.3D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191436 1 O s 68 0.182048 3 O s
6 0.174824 1 O s 64 0.165650 3 O s
35 -0.162236 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170607D-01
MO Center= -5.8D-01, 3.0D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272400 14 N px 361 0.179264 14 N px
220 0.177734 8 C pz 369 0.172285 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087063D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.227891 2 N px 38 -0.195104 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.042289D-01
MO Center= -4.3D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142941 9 O pz 240 0.139199 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015306D-01
MO Center= 1.8D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215956 15 O s 366 0.197863 14 N py
395 -0.184940 15 O py 426 0.183265 16 O s
393 -0.179384 15 O s 425 -0.156849 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.928894D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224823 1 O s 68 -0.196234 3 O s
6 0.179986 1 O s 9 0.161058 1 O pz
37 0.158473 2 N py 64 -0.156084 3 O s
38 -0.153069 2 N pz 66 -0.153563 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814644D-01
MO Center= 2.6D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.187929 4 C s
Vector 37 Occ=2.000000D+00 E=-3.683687D-01
MO Center= -1.1D+00, -7.7D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212050 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551611D-01
MO Center= -5.3D-01, -1.2D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160517 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494121D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.193069 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.185229D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150773 10 C py
Vector 41 Occ=2.000000D+00 E=-3.080004D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184754 6 C py 181 0.160567 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015644D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147093 12 C py 123 0.134350 5 C px
209 0.133363 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629521D-01
MO Center= -1.0D-01, -6.4D-01, 8.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166087 17 H s 125 0.153929 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441503D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242461 9 O px 243 0.212705 9 O px
235 0.167278 9 O px 268 -0.158982 10 C px
477 0.157068 20 H s
Vector 45 Occ=2.000000D+00 E=-2.355180D-01
MO Center= -9.5D-01, -8.3D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178200 7 O py 184 -0.175308 7 O s
457 0.154066 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171051D-01
MO Center= -3.4D-01, 7.2D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.145092 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020242D-01
MO Center= -5.5D-01, 6.4D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224694 15 O px 398 0.202916 15 O px
425 0.177921 16 O pz 423 -0.163591 16 O px
396 0.159057 15 O pz 429 0.156947 16 O pz
390 0.155034 15 O px
Vector 48 Occ=2.000000D+00 E=-1.974208D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245010 16 O px 372 0.237950 14 N s
427 -0.223856 16 O px 394 0.207920 15 O px
398 0.190680 15 O px 307 0.180958 11 C pz
419 -0.168761 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947281D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236824 3 O px 69 0.216547 3 O px
7 -0.200564 1 O px 9 0.185340 1 O pz
11 -0.183225 1 O px 13 0.167166 1 O pz
67 -0.165861 3 O pz 61 0.162947 3 O px
71 -0.151040 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923266D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188602 3 O pz 7 0.183161 1 O px
71 0.180677 3 O pz 11 0.165096 1 O px
43 0.164003 2 N s 65 0.161979 3 O px
396 0.155026 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.794955D-01
MO Center= -7.4D-01, 1.7D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.233230 16 O py 396 0.221140 15 O pz
428 0.210110 16 O py 400 0.208962 15 O pz
420 0.163421 16 O py 219 0.155880 8 C py
392 0.152826 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.752392D-01
MO Center= -1.1D+00, -5.1D-01, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.176193 15 O pz 219 -0.171623 8 C py
162 0.168377 6 C pz 183 0.165227 7 O pz
400 0.164914 15 O pz 187 0.155223 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715560D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261480 1 O py 67 -0.254614 3 O pz
12 0.237222 1 O py 71 -0.233573 3 O pz
4 0.182815 1 O py 131 -0.180928 5 C px
7 0.177832 1 O px 63 -0.177143 3 O pz
11 0.171956 1 O px 65 -0.163407 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441551D-01
MO Center= -1.4D+00, -1.1D+00, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.256138 7 O pz 187 0.250989 7 O pz
241 -0.197507 9 O pz 245 -0.196617 9 O pz
179 0.178415 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.307744D-01
MO Center= -1.1D-01, -5.5D-02, 9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181311 11 C px
Vector 56 Occ=2.000000D+00 E=-4.984378D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182975 8 C px 214 0.182080 8 C px
330 -0.182800 12 C px 326 -0.176146 12 C px
219 -0.151865 8 C py
Vector 57 Occ=0.000000D+00 E= 3.326669D-02
MO Center= 1.4D+00, 9.2D-01, 1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280714 8 C pz 40 -0.244798 2 N px
161 0.225952 6 C py 36 -0.210281 2 N px
42 0.203646 2 N pz 38 0.173739 2 N pz
69 0.163490 3 O px 11 0.159829 1 O px
162 0.159922 6 C pz 369 -0.159149 14 N px
Vector 58 Occ=0.000000D+00 E= 3.650616D-02
MO Center= -4.0D-01, 5.0D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.354520 14 N px 275 0.322080 10 C s
365 0.303012 14 N px 372 -0.265040 14 N s
427 -0.236713 16 O px 398 -0.234431 15 O px
271 0.227673 10 C s 307 -0.218818 11 C pz
499 -0.216545 22 H s 423 -0.208328 16 O px
Vector 59 Occ=0.000000D+00 E= 8.280774D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.313747 10 C s 479 -2.062883 20 H s
220 1.745039 8 C pz 489 -1.673065 21 H s
219 1.302142 8 C py 499 -1.289733 22 H s
161 -1.150670 6 C py 459 -1.139585 18 H s
271 0.907413 10 C s 372 -0.855097 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034894D-01
MO Center= -3.2D-01, -2.3D+00, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.809307 17 H s 133 -2.732570 5 C pz
479 -2.425881 20 H s 459 2.298036 18 H s
131 -2.176352 5 C px 275 2.021368 10 C s
102 1.809745 4 C px 161 1.813736 6 C py
217 -1.484141 8 C s 43 -1.389569 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103400D-01
MO Center= -1.3D+00, -2.6D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.026420 13 H s 161 2.783577 6 C py
459 2.388613 18 H s 335 2.363414 12 C py
479 -2.154570 20 H s 489 2.085071 21 H s
469 -1.824173 19 H s 133 -1.251971 5 C pz
449 1.185694 17 H s 131 -1.101205 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165367D-01
MO Center= -3.9D-01, -2.4D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.399351 10 C s 459 3.789192 18 H s
479 3.469390 20 H s 499 -3.421549 22 H s
219 2.940584 8 C py 335 2.923034 12 C py
352 -2.931136 13 H s 489 -2.480246 21 H s
217 -2.440615 8 C s 103 -1.954100 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281466D-01
MO Center= -4.5D-01, 2.7D-02, 3.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.143802 13 H s 335 -3.122721 12 C py
275 2.974745 10 C s 220 2.884829 8 C pz
449 2.741656 17 H s 479 2.627027 20 H s
489 -2.382405 21 H s 307 -2.254738 11 C pz
469 -1.997436 19 H s 333 -1.837976 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300088D-01
MO Center= 6.0D-01, -1.4D+00, 1.2D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.399772 17 H s 133 -5.182721 5 C pz
459 -4.796054 18 H s 352 -4.609702 13 H s
131 -4.363110 5 C px 161 -4.243618 6 C py
335 3.911529 12 C py 219 2.768980 8 C py
132 2.157619 5 C py 104 1.919969 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377288D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.544123 18 H s 499 3.298049 22 H s
489 -2.689072 21 H s 352 -2.395481 13 H s
161 2.286902 6 C py 335 1.694291 12 C py
278 1.161334 10 C pz 449 -1.082916 17 H s
334 0.910957 12 C px 131 0.835710 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415488D-01
MO Center= -2.6D-01, -8.6D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.884515 18 H s 161 3.045420 6 C py
499 2.416788 22 H s 104 -2.247675 4 C pz
489 -1.778065 21 H s 307 -1.741172 11 C pz
479 -1.570637 20 H s 219 -1.505189 8 C py
305 -1.433865 11 C px 372 -1.304808 14 N s
Vector 67 Occ=0.000000D+00 E= 1.472517D-01
MO Center= -1.2D-01, -1.9D+00, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.922177 18 H s 219 4.808949 8 C py
275 3.908939 10 C s 43 -3.812130 2 N s
217 -3.138058 8 C s 131 -3.038480 5 C px
130 3.011285 5 C s 277 2.968972 10 C py
104 2.921453 4 C pz 372 -2.929407 14 N s
Vector 68 Occ=0.000000D+00 E= 1.629601D-01
MO Center= 3.5D-01, 1.2D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.736401 2 N s 459 -4.648933 18 H s
102 -4.502771 4 C px 104 -4.252173 4 C pz
161 -3.854508 6 C py 307 -3.530474 11 C pz
449 3.514307 17 H s 489 2.851973 21 H s
372 -2.189548 14 N s 499 -2.163864 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800208D-01
MO Center= -2.5D-01, -1.8D+00, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.708827 18 H s 449 -3.441262 17 H s
160 3.384546 6 C px 131 3.165413 5 C px
133 2.266093 5 C pz 372 2.163278 14 N s
307 2.138060 11 C pz 103 2.012931 4 C py
499 -1.953554 22 H s 335 -1.860902 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812671D-01
MO Center= 6.1D-02, -8.1D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.306461 6 C py 372 -3.957742 14 N s
307 -3.522276 11 C pz 479 3.533517 20 H s
489 -3.066647 21 H s 459 2.765101 18 H s
276 2.664151 10 C px 306 2.081069 11 C py
430 2.073826 16 O s 275 2.016006 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870445D-01
MO Center= -9.3D-02, 7.0D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.104846 11 C pz 372 5.978222 14 N s
217 -4.291012 8 C s 459 -4.163140 18 H s
161 -4.035551 6 C py 103 -3.650449 4 C py
352 3.585281 13 H s 304 -3.272285 11 C s
159 -2.862267 6 C s 277 2.667875 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902398D-01
MO Center= -3.2D-01, -1.2D+00, 3.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.572644 10 C s 161 -5.587089 6 C py
220 4.940252 8 C pz 459 -4.956543 18 H s
219 3.795771 8 C py 278 2.688199 10 C pz
130 -2.488370 5 C s 132 2.491067 5 C py
306 -2.349459 11 C py 102 -2.160951 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979249D-01
MO Center= -8.2D-01, 5.1D-01, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.917887 2 N s 220 -5.167306 8 C pz
275 -4.431041 10 C s 307 4.244712 11 C pz
372 3.948662 14 N s 103 -3.038394 4 C py
217 -3.036193 8 C s 102 -2.834278 4 C px
160 -2.635500 6 C px 72 -2.621933 3 O s
Vector 74 Occ=0.000000D+00 E= 2.006578D-01
MO Center= -1.1D+00, -1.1D+00, -9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.474185 8 C pz 489 4.343115 21 H s
162 3.993874 6 C pz 130 -3.789556 5 C s
372 3.493717 14 N s 101 -3.438609 4 C s
131 3.217049 5 C px 103 2.999631 4 C py
217 2.824869 8 C s 246 2.541076 9 O s
Vector 75 Occ=0.000000D+00 E= 2.008572D-01
MO Center= -8.1D-02, -2.2D+00, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.161181 10 C s 161 -6.822918 6 C py
459 -6.489559 18 H s 219 6.068936 8 C py
220 6.018742 8 C pz 43 4.822971 2 N s
499 -3.692041 22 H s 102 -3.507695 4 C px
277 2.648277 10 C py 103 -2.471935 4 C py
Vector 76 Occ=0.000000D+00 E= 2.097079D-01
MO Center= -5.3D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.934243 6 C pz 217 6.686214 8 C s
131 4.554477 5 C px 459 -4.553750 18 H s
275 -3.965011 10 C s 306 -3.701714 11 C py
159 3.571491 6 C s 336 -2.953120 12 C pz
489 2.786072 21 H s 307 2.769569 11 C pz
Vector 77 Occ=0.000000D+00 E= 2.148546D-01
MO Center= -4.8D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.542014 10 C s 372 -6.876003 14 N s
307 -6.596667 11 C pz 220 4.830882 8 C pz
161 4.781795 6 C py 479 -4.695565 20 H s
132 4.146973 5 C py 401 4.100573 15 O s
104 -3.812417 4 C pz 101 -3.751921 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196258D-01
MO Center= -4.0D-02, 9.3D-02, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.868507 10 C s 401 -4.880099 15 O s
372 4.116094 14 N s 334 -3.395539 12 C px
499 -3.298323 22 H s 132 3.132888 5 C py
102 3.071537 4 C px 305 2.894097 11 C px
374 2.693693 14 N py 43 -2.622277 2 N s
Vector 79 Occ=0.000000D+00 E= 2.210633D-01
MO Center= -5.5D-01, -6.0D-01, 4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.751947 2 N s 372 -6.716862 14 N s
307 -6.551738 11 C pz 104 -6.285797 4 C pz
160 5.559225 6 C px 219 5.514383 8 C py
220 4.694487 8 C pz 275 3.804782 10 C s
479 3.676730 20 H s 336 3.267918 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.287128D-01
MO Center= 3.2D-01, -7.9D-01, -4.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.912248 8 C py 275 10.622790 10 C s
217 -9.643213 8 C s 131 -7.669431 5 C px
335 7.567749 12 C py 103 -6.644181 4 C py
162 -6.528623 6 C pz 305 6.449373 11 C px
352 -5.397928 13 H s 133 -5.252960 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336743D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.112877 10 C s 217 8.054252 8 C s
132 7.394054 5 C py 220 6.825269 8 C pz
131 6.224665 5 C px 104 -6.073781 4 C pz
219 -5.865124 8 C py 130 -5.454251 5 C s
159 5.115774 6 C s 305 -5.114950 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395721D-01
MO Center= 2.3D-01, 3.0D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.514501 2 N s 220 6.027925 8 C pz
102 -5.894347 4 C px 131 5.525579 5 C px
161 4.072616 6 C py 72 -3.893339 3 O s
101 -3.767362 4 C s 14 -3.580299 1 O s
104 -3.580050 4 C pz 218 3.460390 8 C px
Vector 83 Occ=0.000000D+00 E= 2.414760D-01
MO Center= 7.2D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.501646 12 C py 352 -8.319419 13 H s
43 6.163359 2 N s 218 5.395825 8 C px
275 -3.714075 10 C s 499 3.625544 22 H s
161 3.423154 6 C py 306 -3.390583 11 C py
334 3.254309 12 C px 305 -3.066707 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443157D-01
MO Center= -9.6D-02, -1.1D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.672971 10 C s 449 6.546785 17 H s
459 -5.885258 18 H s 217 -5.386291 8 C s
161 -4.917236 6 C py 103 -4.338189 4 C py
133 -4.146484 5 C pz 306 4.060712 11 C py
132 3.992000 5 C py 131 -3.835808 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517530D-01
MO Center= -7.4D-01, -8.0D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.881759 6 C pz 160 6.543780 6 C px
130 -6.067189 5 C s 335 -5.390947 12 C py
430 5.124094 16 O s 103 5.089112 4 C py
218 -4.477431 8 C px 217 4.243312 8 C s
219 -4.244441 8 C py 352 3.991446 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524626D-01
MO Center= 1.2D-01, -1.8D+00, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.824840 5 C pz 449 -10.091766 17 H s
459 8.760043 18 H s 161 6.777032 6 C py
43 6.741969 2 N s 131 6.657277 5 C px
104 -6.119907 4 C pz 275 5.601069 10 C s
220 3.474919 8 C pz 160 3.195939 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587317D-01
MO Center= 7.9D-02, -3.5D-01, 8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.610802 6 C pz 131 10.554586 5 C px
220 9.469667 8 C pz 217 8.855594 8 C s
159 6.631597 6 C s 130 -6.538031 5 C s
104 -6.041777 4 C pz 101 -5.992023 4 C s
103 5.931132 4 C py 459 -5.935892 18 H s
Vector 88 Occ=0.000000D+00 E= 2.677973D-01
MO Center= -3.5D-01, 6.3D-02, 5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.286672 5 C px 305 -9.440744 11 C px
162 7.528497 6 C pz 102 -7.432502 4 C px
132 6.229194 5 C py 372 -5.611941 14 N s
217 5.300967 8 C s 219 -4.616469 8 C py
101 -4.589697 4 C s 130 -4.403723 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682682D-01
MO Center= -4.1D-01, -8.9D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.614459 14 N s 160 7.954040 6 C px
162 7.234222 6 C pz 218 -6.179251 8 C px
130 -6.045665 5 C s 489 -5.702966 21 H s
430 -5.644678 16 O s 459 5.127617 18 H s
217 5.021261 8 C s 161 4.754443 6 C py
Vector 90 Occ=0.000000D+00 E= 2.775238D-01
MO Center= -2.1D-01, -4.1D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.765810 6 C pz 131 7.923629 5 C px
336 -7.753731 12 C pz 217 6.098548 8 C s
219 -4.915485 8 C py 132 4.529283 5 C py
307 4.516413 11 C pz 102 -4.172640 4 C px
103 4.044150 4 C py 352 -3.994513 13 H s
Vector 91 Occ=0.000000D+00 E= 2.828158D-01
MO Center= 2.5D-01, -9.9D-01, -8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.961793 5 C py 14 6.714610 1 O s
336 -5.971477 12 C pz 45 5.930286 2 N py
334 -5.869779 12 C px 162 5.384859 6 C pz
46 -5.347064 2 N pz 218 -5.106720 8 C px
160 4.814516 6 C px 72 -4.651398 3 O s
Vector 92 Occ=0.000000D+00 E= 2.854388D-01
MO Center= -3.5D-01, -1.8D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.936052 14 N s 220 -9.005602 8 C pz
307 8.365005 11 C pz 159 -4.487383 6 C s
45 -4.409341 2 N py 72 4.248851 3 O s
401 -3.979220 15 O s 132 -3.829168 5 C py
14 -3.394656 1 O s 430 -3.249468 16 O s
Vector 93 Occ=0.000000D+00 E= 2.867771D-01
MO Center= 2.2D-01, -3.3D-02, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.636171 5 C px 217 21.585782 8 C s
220 21.102191 8 C pz 132 18.815091 5 C py
104 -18.622675 4 C pz 307 -18.333539 11 C pz
162 18.092616 6 C pz 160 17.751674 6 C px
101 -15.644299 4 C s 130 -15.702574 5 C s
Vector 94 Occ=0.000000D+00 E= 2.913131D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.061898 2 N s 102 -8.973002 4 C px
219 8.324430 8 C py 161 -8.226584 6 C py
372 6.650578 14 N s 306 -5.804883 11 C py
103 -5.741832 4 C py 14 -5.471577 1 O s
459 -5.196474 18 H s 335 5.150103 12 C py
Vector 95 Occ=0.000000D+00 E= 2.958036D-01
MO Center= -2.0D-01, 8.6D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.755559 11 C pz 103 -10.647686 4 C py
161 -8.408318 6 C py 220 -7.857115 8 C pz
372 7.717655 14 N s 219 7.463023 8 C py
217 -7.218263 8 C s 45 6.888282 2 N py
72 -6.837055 3 O s 104 5.715542 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026700D-01
MO Center= 1.1D-02, -3.5D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.985879 2 N s 220 -10.085432 8 C pz
219 -9.323090 8 C py 102 -8.888724 4 C px
372 -8.880173 14 N s 306 7.767779 11 C py
275 -7.593847 10 C s 104 -7.015860 4 C pz
14 -6.707397 1 O s 307 -6.531747 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071163D-01
MO Center= -2.5D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.657303 5 C px 372 13.491505 14 N s
307 11.942564 11 C pz 162 10.811893 6 C pz
336 -8.269959 12 C pz 130 -8.083134 5 C s
219 -8.079897 8 C py 217 7.903668 8 C s
101 -6.629450 4 C s 43 6.475356 2 N s
Vector 98 Occ=0.000000D+00 E= 3.144509D-01
MO Center= 5.0D-01, -4.7D-01, -8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.215287 8 C py 307 6.608946 11 C pz
372 6.326257 14 N s 161 -5.878096 6 C py
217 -5.651865 8 C s 131 -5.441008 5 C px
306 -4.929528 11 C py 103 -4.709745 4 C py
159 -4.521024 6 C s 275 4.489476 10 C s
Vector 99 Occ=0.000000D+00 E= 3.247342D-01
MO Center= 2.8D-01, 4.6D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.940249 2 N s 220 5.962566 8 C pz
104 -5.888213 4 C pz 372 -5.630040 14 N s
102 -4.710360 4 C px 307 -4.585342 11 C pz
162 4.363097 6 C pz 459 -4.039958 18 H s
97 -3.711334 4 C s 275 3.327785 10 C s
Vector 100 Occ=0.000000D+00 E= 3.304961D-01
MO Center= -4.9D-01, -5.2D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.583532 10 C s 219 10.811098 8 C py
162 -7.600936 6 C pz 43 -7.469064 2 N s
336 7.244993 12 C pz 307 -6.622852 11 C pz
217 -6.235328 8 C s 160 -5.964803 6 C px
130 5.688014 5 C s 220 5.336827 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.348233D-01
MO Center= 1.5D-01, -5.9D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.812732 8 C s 219 -18.116051 8 C py
103 15.050775 4 C py 162 13.567727 6 C pz
43 -13.317637 2 N s 131 12.338219 5 C px
160 12.031664 6 C px 130 -11.179672 5 C s
372 10.695593 14 N s 220 10.509307 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.406784D-01
MO Center= 3.8D-01, 3.6D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 10.176360 4 C pz 217 -10.213450 8 C s
131 -9.955268 5 C px 372 9.667750 14 N s
162 -8.877700 6 C pz 219 8.578371 8 C py
220 -7.975738 8 C pz 307 7.995835 11 C pz
132 -7.221390 5 C py 160 -6.954272 6 C px
Vector 103 Occ=0.000000D+00 E= 3.456285D-01
MO Center= -5.2D-01, -5.7D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.521665 14 N s 43 7.289447 2 N s
401 -5.610632 15 O s 307 5.085419 11 C pz
304 -3.755482 11 C s 306 -3.717876 11 C py
213 -3.561634 8 C s 374 3.438587 14 N py
159 -3.309287 6 C s 130 -3.200468 5 C s
Vector 104 Occ=0.000000D+00 E= 3.533690D-01
MO Center= -4.1D-01, -3.5D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.546148 10 C s 220 8.837186 8 C pz
307 -8.250531 11 C pz 104 -7.525554 4 C pz
43 6.479156 2 N s 336 5.618073 12 C pz
133 4.279136 5 C pz 271 3.757603 10 C s
306 3.776304 11 C py 305 -3.520003 11 C px
Vector 105 Occ=0.000000D+00 E= 3.620879D-01
MO Center= -1.1D-01, -3.5D-02, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.741190 8 C pz 275 12.960030 10 C s
131 11.263659 5 C px 307 -11.166944 11 C pz
132 10.237730 5 C py 101 -9.595968 4 C s
162 9.093850 6 C pz 130 -8.921171 5 C s
160 8.962898 6 C px 217 8.048062 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687703D-01
MO Center= -1.7D-01, -1.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.858656 5 C px 217 9.167960 8 C s
372 -6.859347 14 N s 132 6.323427 5 C py
162 6.235647 6 C pz 220 6.109948 8 C pz
101 -5.971093 4 C s 305 -5.930938 11 C px
103 5.787561 4 C py 307 -5.645672 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.724636D-01
MO Center= -2.1D-01, 1.1D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.463303 14 N s 14 -4.044990 1 O s
46 4.010519 2 N pz 336 3.809195 12 C pz
133 3.661457 5 C pz 45 -3.628953 2 N py
104 -3.446328 4 C pz 307 3.399167 11 C pz
132 -3.197531 5 C py 72 3.181048 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792946D-01
MO Center= 2.1D-01, 5.5D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -9.255294 12 C pz 131 8.494372 5 C px
217 7.805885 8 C s 103 6.482259 4 C py
334 -6.042202 12 C px 220 5.927143 8 C pz
101 -5.754273 4 C s 130 -5.174350 5 C s
162 5.041291 6 C pz 219 -5.052342 8 C py
Vector 109 Occ=0.000000D+00 E= 3.811301D-01
MO Center= 5.5D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.413613 5 C px 220 13.456944 8 C pz
217 11.282000 8 C s 132 9.736954 5 C py
162 9.709806 6 C pz 104 -8.791959 4 C pz
306 -8.580750 11 C py 161 -7.993900 6 C py
160 7.893447 6 C px 101 -7.507164 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851807D-01
MO Center= -5.2D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.881856 5 C px 220 9.585016 8 C pz
130 -9.247883 5 C s 162 8.863928 6 C pz
217 8.546901 8 C s 336 -8.409797 12 C pz
160 8.240643 6 C px 275 -8.117024 10 C s
218 -8.039086 8 C px 101 -7.494336 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921553D-01
MO Center= 1.3D-02, -3.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.453262 10 C s 219 7.684132 8 C py
217 -7.521510 8 C s 132 -6.764096 5 C py
305 5.710490 11 C px 159 -4.278925 6 C s
307 4.270414 11 C pz 162 -4.131766 6 C pz
459 3.882927 18 H s 72 3.762477 3 O s
Vector 112 Occ=0.000000D+00 E= 3.941096D-01
MO Center= 2.1D-01, 4.7D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.772633 6 C py 130 8.101401 5 C s
220 -8.047798 8 C pz 219 7.714381 8 C py
104 7.096342 4 C pz 101 6.503165 4 C s
307 5.723537 11 C pz 43 -5.181952 2 N s
162 -5.181831 6 C pz 372 -5.015092 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968728D-01
MO Center= 2.2D-01, 3.8D-01, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.884157 10 C s 220 9.619411 8 C pz
219 8.835030 8 C py 132 5.453758 5 C py
335 4.583772 12 C py 307 -4.553939 11 C pz
306 -4.300748 11 C py 130 -4.046655 5 C s
162 3.838568 6 C pz 305 3.771056 11 C px
Vector 114 Occ=0.000000D+00 E= 4.015379D-01
MO Center= -2.0D-01, -1.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.635234 10 C s 220 9.859101 8 C pz
218 -9.045977 8 C px 335 -9.089250 12 C py
161 -8.389544 6 C py 162 7.669818 6 C pz
334 -7.682098 12 C px 130 -7.499480 5 C s
352 7.211171 13 H s 305 7.058922 11 C px
Vector 115 Occ=0.000000D+00 E= 4.162404D-01
MO Center= -6.5D-01, -2.8D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.530407 8 C pz 307 -15.605831 11 C pz
103 12.458680 4 C py 217 11.513323 8 C s
372 -10.073337 14 N s 130 -9.857709 5 C s
162 9.356276 6 C pz 104 -9.243699 4 C pz
101 -8.897447 4 C s 160 8.554720 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180866D-01
MO Center= 2.2D-01, 1.3D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.347696 10 C s 335 5.412494 12 C py
104 5.099299 4 C pz 336 -5.059885 12 C pz
133 -4.869880 5 C pz 305 4.792736 11 C px
352 -4.117362 13 H s 271 3.612423 10 C s
126 -3.296796 5 C s 449 3.199366 17 H s
Vector 117 Occ=0.000000D+00 E= 4.227504D-01
MO Center= -1.8D-01, -4.1D-01, 8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.282654 6 C py 217 -7.201256 8 C s
459 6.768077 18 H s 307 -6.637572 11 C pz
45 6.169353 2 N py 14 5.933935 1 O s
305 5.576318 11 C px 103 -5.406165 4 C py
306 5.341261 11 C py 162 -4.776096 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.240363D-01
MO Center= -9.1D-01, -8.2D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.778878 6 C py 220 7.814686 8 C pz
307 -7.394121 11 C pz 103 6.843721 4 C py
459 6.799610 18 H s 372 -5.619330 14 N s
217 4.963446 8 C s 131 4.841235 5 C px
133 4.603041 5 C pz 335 -4.491799 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336060D-01
MO Center= -2.6D-01, -1.9D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.493536 14 N py 217 7.714458 8 C s
104 -7.020178 4 C pz 131 6.419989 5 C px
219 -6.439046 8 C py 306 -6.267552 11 C py
133 6.133770 5 C pz 401 -6.107591 15 O s
430 6.072534 16 O s 275 -4.476028 10 C s
Vector 120 Occ=0.000000D+00 E= 4.386674D-01
MO Center= 2.7D-01, -3.2D-01, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.049780 5 C py 220 8.026615 8 C pz
449 6.223120 17 H s 217 6.020420 8 C s
162 5.928868 6 C pz 336 -5.597853 12 C pz
161 -5.420031 6 C py 160 5.177031 6 C px
126 -5.016324 5 C s 133 -4.873930 5 C pz
Vector 121 Occ=0.000000D+00 E= 4.429981D-01
MO Center= -2.6D-01, 3.5D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.027859 12 C py 306 -8.245724 11 C py
219 8.035407 8 C py 46 -5.592461 2 N pz
72 -4.262578 3 O s 45 4.179434 2 N py
275 4.121204 10 C s 329 4.124671 12 C s
104 4.022763 4 C pz 102 3.766179 4 C px
Vector 122 Occ=0.000000D+00 E= 4.456377D-01
MO Center= -9.1D-02, 1.1D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.656620 6 C pz 132 10.473968 5 C py
131 8.937041 5 C px 219 -8.274225 8 C py
217 7.873016 8 C s 220 7.782965 8 C pz
130 -6.396426 5 C s 101 -5.976591 4 C s
160 5.926798 6 C px 305 -5.911800 11 C px
Vector 123 Occ=0.000000D+00 E= 4.512557D-01
MO Center= -5.4D-02, -3.6D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.462563 4 C pz 220 -8.799573 8 C pz
219 7.408848 8 C py 372 -7.218362 14 N s
133 -7.113650 5 C pz 374 6.859429 14 N py
336 -6.512485 12 C pz 335 5.668997 12 C py
306 -5.442644 11 C py 430 5.321743 16 O s
Vector 124 Occ=0.000000D+00 E= 4.527397D-01
MO Center= -1.1D+00, -1.7D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.643368 10 C s 218 9.261647 8 C px
220 -7.678240 8 C pz 160 -7.124580 6 C px
375 5.629375 14 N pz 305 -5.343868 11 C px
130 5.108798 5 C s 372 -4.888935 14 N s
430 4.523603 16 O s 307 -4.298331 11 C pz
Vector 125 Occ=0.000000D+00 E= 4.581573D-01
MO Center= -1.6D+00, -7.2D-01, -9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.866928 8 C pz 307 -9.481946 11 C pz
217 7.493466 8 C s 159 7.004570 6 C s
188 -4.978406 7 O s 131 4.771503 5 C px
213 4.132719 8 C s 373 -4.038487 14 N px
499 -4.044298 22 H s 248 -3.976805 9 O py
Vector 126 Occ=0.000000D+00 E= 4.638859D-01
MO Center= -5.2D-01, 7.9D-02, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.098240 8 C pz 307 -8.648615 11 C pz
43 8.199012 2 N s 14 -5.943775 1 O s
162 -5.468277 6 C pz 372 -5.300241 14 N s
102 5.077320 4 C px 104 -4.851301 4 C pz
375 4.502993 14 N pz 335 4.219996 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673919D-01
MO Center= 2.7D-01, -3.2D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.831665 8 C s 103 13.902078 4 C py
219 -12.856447 8 C py 131 12.209982 5 C px
162 10.590489 6 C pz 130 -8.813969 5 C s
220 8.603288 8 C pz 101 -7.941966 4 C s
45 -7.492231 2 N py 159 7.397079 6 C s
Vector 128 Occ=0.000000D+00 E= 4.742440D-01
MO Center= -2.2D-02, -3.5D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.470311 5 C px 43 10.327408 2 N s
162 8.584247 6 C pz 217 7.083191 8 C s
336 -7.087848 12 C pz 72 -5.997850 3 O s
133 5.406200 5 C pz 449 -5.324974 17 H s
102 -4.877757 4 C px 219 -4.742578 8 C py
Vector 129 Occ=0.000000D+00 E= 4.777602D-01
MO Center= -1.8D-01, -3.0D-02, -4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.155190 8 C pz 131 9.119147 5 C px
217 7.558535 8 C s 43 6.929698 2 N s
101 -6.589183 4 C s 372 -6.597999 14 N s
130 -5.837602 5 C s 103 5.335916 4 C py
375 -5.303970 14 N pz 132 5.203025 5 C py
Vector 130 Occ=0.000000D+00 E= 4.816370D-01
MO Center= 9.2D-02, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.256240 8 C pz 104 11.353115 4 C pz
372 -9.526451 14 N s 131 -9.423674 5 C px
307 8.802895 11 C pz 217 -7.755330 8 C s
130 6.702728 5 C s 162 -6.576591 6 C pz
132 -6.528380 5 C py 160 -6.504066 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866856D-01
MO Center= -1.2D-01, -1.3D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.234161 14 N s 43 7.809655 2 N s
430 -5.961150 16 O s 220 -5.820987 8 C pz
161 5.680368 6 C py 307 5.386389 11 C pz
459 4.379317 18 H s 219 -4.139332 8 C py
218 -4.028868 8 C px 213 3.948598 8 C s
Vector 132 Occ=0.000000D+00 E= 4.926775D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.803687 6 C px 131 14.594461 5 C px
217 13.388746 8 C s 220 12.019168 8 C pz
132 11.786989 5 C py 101 -10.300921 4 C s
133 9.525123 5 C pz 334 -9.407936 12 C px
130 -9.334535 5 C s 162 9.287643 6 C pz
Vector 133 Occ=0.000000D+00 E= 4.993608D-01
MO Center= -7.2D-01, -2.5D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.506875 14 N s 218 7.758151 8 C px
220 -7.784096 8 C pz 162 -7.671461 6 C pz
188 7.202660 7 O s 217 -6.842123 8 C s
307 6.420989 11 C pz 401 -6.355993 15 O s
430 -6.212685 16 O s 160 -5.780513 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043118D-01
MO Center= 2.5D-02, 7.9D-03, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.933215 14 N s 43 12.900477 2 N s
103 -8.385038 4 C py 72 -8.167271 3 O s
217 -7.949490 8 C s 131 -7.153742 5 C px
160 -7.062943 6 C px 430 -6.673097 16 O s
401 -5.748633 15 O s 45 5.557628 2 N py
center of mass
--------------
x = -0.11463779 y = -0.08304146 z = 0.03917508
moments of inertia (a.u.)
------------------
4213.812232798156 -832.384872468858 -1138.183688671431
-832.384872468858 4202.448421767863 -244.658968367481
-1138.183688671431 -244.658968367481 2947.255066750501
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.092475 7.910960 7.910960 -15.729444
1 0 1 0 -0.967060 9.081663 9.081663 -19.130386
1 0 0 1 -0.623347 -1.772064 -1.772064 2.920782
2 2 0 0 -83.708046 -417.835623 -417.835623 751.963200
2 1 1 0 -8.185930 -221.284607 -221.284607 434.383283
2 1 0 1 -9.497719 -290.560915 -290.560915 571.624111
2 0 2 0 -73.941778 -442.529702 -442.529702 811.117627
2 0 1 1 3.311473 -70.464820 -70.464820 144.241113
2 0 0 2 -90.500980 -752.062464 -752.062464 1413.623948
Line search:
step= 1.00 grad=-7.9D-07 hess= 1.1D-06 energy= -831.899559 mode=accept
new step= 1.00 predicted energy= -831.899559
--------
Step 35
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.31146331 0.36889281 3.02934368
2 N 7.0000 1.88473339 0.97663774 2.04487864
3 O 8.0000 2.31567502 2.08231785 1.70811887
4 C 6.0000 0.82333753 0.35790688 1.24430136
5 C 6.0000 0.30972408 -0.86130860 1.64942596
6 C 6.0000 -0.91390250 -1.37383923 1.00375104
7 O 8.0000 -2.17505034 -0.95568013 1.71237216
8 C 6.0000 -0.91932856 -0.98068484 -0.42754505
9 O 8.0000 -1.63467767 -1.78565726 -1.28962121
10 C 6.0000 -0.85936991 -2.75441256 -1.99118290
11 C 6.0000 -0.37562413 0.24632638 -0.79099359
12 C 6.0000 0.43668604 1.00362028 0.06869634
13 H 1.0000 0.79030245 1.97952211 -0.20230508
14 N 7.0000 -0.60940084 0.81198897 -2.11782976
15 O 8.0000 -0.73029725 2.03476504 -2.20913007
16 O 8.0000 -0.66659354 0.05748374 -3.08929322
17 H 1.0000 0.74561409 -1.38457356 2.48386992
18 H 1.0000 -0.99507881 -2.45703309 1.08918065
19 H 1.0000 -2.12935328 0.00352587 1.78129263
20 H 1.0000 -1.55623825 -3.32039727 -2.60859277
21 H 1.0000 -0.36237346 -3.43476787 -1.29246272
22 H 1.0000 -0.11715618 -2.27265461 -2.62775434
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.2311821539
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.7294443649 -19.1303862685 2.9207815346
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.83568E-07
Largest S eigenvalue : 6.12226E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.84D-07 1.55D-06 2.26D-06 5.54D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4297.8
Time prior to 1st pass: 4297.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995587834 -1.86D+03 1.27D-06 7.47D-08 4307.5
d= 0,ls=0.0,diis 2 -831.8995587454 3.79D-08 3.17D-06 3.93D-07 4317.3
Total DFT energy = -831.899558745446
One electron energy = -3197.127325162159
Coulomb energy = 1442.106112595518
Exchange-Corr. energy = -106.109528332733
Nuclear repulsion energy = 1029.231182153927
Numeric. integr. density = 112.000023750333
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004226D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565186 5 C s 118 0.452640 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107822D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389621 14 N s 422 0.268680 16 O s
393 0.266515 15 O s 368 0.164107 14 N s
426 0.158026 16 O s 397 0.152851 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101809D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390602 2 N s 6 0.267995 1 O s
64 0.267096 3 O s 10 0.157395 1 O s
68 0.156072 3 O s 39 0.150561 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397736D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.440737 9 O s 242 0.277890 9 O s
393 -0.178908 15 O s 422 0.156640 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304198D-01
MO Center= -8.3D-01, 3.4D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.324195 16 O s 393 0.311624 15 O s
238 0.236551 9 O s 426 -0.232686 16 O s
397 0.219691 15 O s 366 0.165859 14 N py
242 0.157230 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264436D-01
MO Center= 2.2D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357125 1 O s 64 -0.357883 3 O s
10 0.264225 1 O s 68 -0.264821 3 O s
37 -0.164664 2 N py
Vector 21 Occ=2.000000D+00 E=-8.710703D-01
MO Center= -1.9D+00, -8.7D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503070 7 O s 184 0.347967 7 O s
176 -0.170747 7 O s 151 0.168634 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489814D-01
MO Center= 9.9D-02, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251026 11 C s 93 0.241398 4 C s
325 0.212293 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938309D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248380 4 C s 296 -0.242644 11 C s
372 0.158253 14 N s
Vector 24 Occ=2.000000D+00 E=-6.440269D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267134 6 C s 209 0.203453 8 C s
122 0.161233 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000599D-01
MO Center= -4.0D-01, -1.6D+00, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351133 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759154D-01
MO Center= 8.3D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286763 12 C s 364 -0.221116 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361571D-01
MO Center= 3.9D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.210840 5 C s 209 0.207163 8 C s
267 0.199410 10 C s 35 0.194717 2 N s
238 -0.163740 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008017D-01
MO Center= -4.7D-01, -4.1D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250103 6 C s 325 0.171947 12 C s
Vector 29 Occ=2.000000D+00 E=-4.586883D-01
MO Center= 4.0D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.217996 16 O s 422 0.200758 16 O s
364 -0.195878 14 N s 397 0.169363 15 O s
393 0.159662 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449059D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191297 1 O s 68 0.182173 3 O s
6 0.174706 1 O s 64 0.165754 3 O s
35 -0.162192 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170475D-01
MO Center= -5.8D-01, 3.0D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272441 14 N px 361 0.179292 14 N px
220 0.177700 8 C pz 369 0.172313 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087393D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.227982 2 N px 38 -0.195074 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.042075D-01
MO Center= -4.3D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143032 9 O pz 240 0.139263 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015337D-01
MO Center= 3.7D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215855 15 O s 366 0.197748 14 N py
395 -0.184869 15 O py 426 0.183173 16 O s
393 -0.179306 15 O s 425 -0.156749 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.928993D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224917 1 O s 68 -0.195846 3 O s
6 0.180075 1 O s 9 0.161047 1 O pz
37 0.158230 2 N py 64 -0.155735 3 O s
38 -0.153141 2 N pz 66 -0.153304 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814682D-01
MO Center= 2.7D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188019 4 C s
Vector 37 Occ=2.000000D+00 E=-3.683485D-01
MO Center= -1.2D+00, -7.7D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212125 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551478D-01
MO Center= -5.2D-01, -1.2D+00, -3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160412 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493882D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.193073 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.185046D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150770 10 C py
Vector 41 Occ=2.000000D+00 E=-3.079872D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184721 6 C py 181 0.160600 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015559D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147168 12 C py 123 0.134274 5 C px
209 0.133375 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629597D-01
MO Center= -1.0D-01, -6.4D-01, 8.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166051 17 H s 125 0.153931 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441208D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242520 9 O px 243 0.212758 9 O px
235 0.167319 9 O px 268 -0.158997 10 C px
477 0.157092 20 H s
Vector 45 Occ=2.000000D+00 E=-2.355121D-01
MO Center= -9.5D-01, -8.3D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178196 7 O py 184 -0.175309 7 O s
457 0.154064 18 H s
Vector 46 Occ=2.000000D+00 E=-2.170966D-01
MO Center= -3.4D-01, 7.2D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.145097 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020153D-01
MO Center= -5.5D-01, 6.4D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224829 15 O px 398 0.203041 15 O px
425 0.177851 16 O pz 423 -0.163750 16 O px
396 0.158997 15 O pz 429 0.156878 16 O pz
390 0.155126 15 O px
Vector 48 Occ=2.000000D+00 E=-1.974164D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244866 16 O px 372 0.237788 14 N s
427 -0.223721 16 O px 394 0.207763 15 O px
398 0.190537 15 O px 307 0.180785 11 C pz
419 -0.168661 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947480D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236810 3 O px 69 0.216535 3 O px
7 -0.200638 1 O px 9 0.185299 1 O pz
11 -0.183293 1 O px 13 0.167129 1 O pz
67 -0.165892 3 O pz 61 0.162938 3 O px
71 -0.151072 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923443D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188905 3 O pz 7 0.182675 1 O px
71 0.180941 3 O pz 11 0.164643 1 O px
43 0.163950 2 N s 65 0.162248 3 O px
396 0.155180 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.794894D-01
MO Center= -7.4D-01, 1.8D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.233520 16 O py 396 0.221578 15 O pz
400 0.209370 15 O pz 428 0.210365 16 O py
420 0.163625 16 O py 219 0.155580 8 C py
392 0.153130 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.752240D-01
MO Center= -1.1D+00, -5.1D-01, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.175644 15 O pz 219 -0.171965 8 C py
162 0.168621 6 C pz 183 0.165649 7 O pz
400 0.164395 15 O pz 187 0.155622 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715701D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261727 1 O py 67 -0.254272 3 O pz
12 0.237475 1 O py 71 -0.233238 3 O pz
4 0.182986 1 O py 131 -0.180941 5 C px
7 0.178224 1 O px 63 -0.176905 3 O pz
11 0.172319 1 O px 65 -0.163010 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441334D-01
MO Center= -1.4D+00, -1.1D+00, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.256091 7 O pz 187 0.250947 7 O pz
241 -0.197581 9 O pz 245 -0.196691 9 O pz
179 0.178382 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.307634D-01
MO Center= -1.1D-01, -5.5D-02, 9.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181355 11 C px
Vector 56 Occ=2.000000D+00 E=-4.983119D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182942 8 C px 214 0.182037 8 C px
330 -0.182801 12 C px 326 -0.176131 12 C px
219 -0.151883 8 C py
Vector 57 Occ=0.000000D+00 E= 3.324760D-02
MO Center= 1.4D+00, 9.2D-01, 1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280375 8 C pz 40 -0.245007 2 N px
161 0.226084 6 C py 36 -0.210475 2 N px
42 0.203841 2 N pz 38 0.173907 2 N pz
69 0.163614 3 O px 11 0.159981 1 O px
162 0.159903 6 C pz 369 -0.158158 14 N px
Vector 58 Occ=0.000000D+00 E= 3.651608D-02
MO Center= -4.0D-01, 5.0D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.354981 14 N px 275 0.322105 10 C s
365 0.303400 14 N px 372 -0.264851 14 N s
427 -0.237012 16 O px 398 -0.234705 15 O px
271 0.227763 10 C s 307 -0.218395 11 C pz
499 -0.216847 22 H s 423 -0.208589 16 O px
Vector 59 Occ=0.000000D+00 E= 8.281294D-02
MO Center= -6.4D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.313958 10 C s 479 -2.062763 20 H s
220 1.745249 8 C pz 489 -1.673191 21 H s
219 1.302204 8 C py 499 -1.289741 22 H s
161 -1.150856 6 C py 459 -1.139740 18 H s
271 0.907378 10 C s 372 -0.855092 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034887D-01
MO Center= -3.2D-01, -2.3D+00, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.809873 17 H s 133 -2.732877 5 C pz
479 -2.425424 20 H s 459 2.296939 18 H s
131 -2.176639 5 C px 275 2.022221 10 C s
102 1.809907 4 C px 161 1.812745 6 C py
217 -1.484432 8 C s 43 -1.389980 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103414D-01
MO Center= -1.3D+00, -2.6D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.027859 13 H s 161 2.784283 6 C py
459 2.390025 18 H s 335 2.364775 12 C py
479 -2.153964 20 H s 489 2.084268 21 H s
469 -1.823968 19 H s 133 -1.252907 5 C pz
449 1.187002 17 H s 131 -1.102391 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165412D-01
MO Center= -3.9D-01, -2.4D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.399085 10 C s 459 3.787956 18 H s
479 3.469854 20 H s 499 -3.421023 22 H s
219 2.941024 8 C py 335 2.923632 12 C py
352 -2.931777 13 H s 489 -2.481036 21 H s
217 -2.440659 8 C s 103 -1.954540 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281462D-01
MO Center= -4.5D-01, 2.8D-02, 3.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.145851 13 H s 335 -3.124259 12 C py
275 2.975442 10 C s 220 2.885262 8 C pz
449 2.737626 17 H s 479 2.627539 20 H s
489 -2.382031 21 H s 307 -2.255314 11 C pz
469 -1.997602 19 H s 333 -1.838361 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300090D-01
MO Center= 6.0D-01, -1.4D+00, 1.2D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.400504 17 H s 133 -5.183078 5 C pz
459 -4.796950 18 H s 352 -4.607575 13 H s
131 -4.362992 5 C px 161 -4.243934 6 C py
335 3.909631 12 C py 219 2.768749 8 C py
132 2.158026 5 C py 104 1.920178 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377386D-01
MO Center= 2.5D-01, -9.9D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.552120 18 H s 499 3.302216 22 H s
489 -2.692576 21 H s 352 -2.395257 13 H s
161 2.293203 6 C py 335 1.692977 12 C py
278 1.161841 10 C pz 449 -1.085992 17 H s
334 0.912087 12 C px 131 0.838229 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415605D-01
MO Center= -2.6D-01, -8.5D-01, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.880316 18 H s 161 3.042735 6 C py
499 2.411497 22 H s 104 -2.248504 4 C pz
489 -1.774927 21 H s 307 -1.741069 11 C pz
479 -1.570747 20 H s 219 -1.507933 8 C py
305 -1.435064 11 C px 372 -1.304758 14 N s
Vector 67 Occ=0.000000D+00 E= 1.472578D-01
MO Center= -1.2D-01, -1.9D+00, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.918211 18 H s 219 4.808370 8 C py
275 3.910724 10 C s 43 -3.813030 2 N s
217 -3.138355 8 C s 131 -3.037988 5 C px
130 3.011526 5 C s 277 2.969103 10 C py
104 2.920948 4 C pz 372 -2.930407 14 N s
Vector 68 Occ=0.000000D+00 E= 1.629585D-01
MO Center= 3.5D-01, 1.2D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.735239 2 N s 459 -4.650978 18 H s
102 -4.502720 4 C px 104 -4.251409 4 C pz
161 -3.855882 6 C py 307 -3.530337 11 C pz
449 3.514931 17 H s 489 2.852002 21 H s
372 -2.189709 14 N s 499 -2.164320 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800239D-01
MO Center= -2.5D-01, -1.8D+00, 1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.711640 18 H s 449 -3.440712 17 H s
160 3.383756 6 C px 131 3.165057 5 C px
133 2.265444 5 C pz 372 2.159100 14 N s
307 2.135113 11 C pz 103 2.013170 4 C py
499 -1.954551 22 H s 335 -1.861880 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812691D-01
MO Center= 6.1D-02, -8.1D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.305502 6 C py 372 -3.957535 14 N s
307 -3.522156 11 C pz 479 3.531692 20 H s
489 -3.065295 21 H s 459 2.761901 18 H s
276 2.662527 10 C px 306 2.080884 11 C py
430 2.073479 16 O s 275 2.015123 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870453D-01
MO Center= -9.3D-02, 6.9D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.104657 11 C pz 372 5.978086 14 N s
217 -4.291792 8 C s 459 -4.161299 18 H s
161 -4.034595 6 C py 103 -3.650062 4 C py
352 3.583782 13 H s 304 -3.271797 11 C s
159 -2.862441 6 C s 277 2.668784 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902432D-01
MO Center= -3.2D-01, -1.2D+00, 3.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.572181 10 C s 161 -5.588205 6 C py
220 4.938746 8 C pz 459 -4.958152 18 H s
219 3.796631 8 C py 278 2.688794 10 C pz
130 -2.487604 5 C s 132 2.490316 5 C py
306 -2.350295 11 C py 102 -2.160652 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979240D-01
MO Center= -8.2D-01, 5.1D-01, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.923624 2 N s 220 -5.162307 8 C pz
275 -4.420772 10 C s 307 4.242724 11 C pz
372 3.947711 14 N s 103 -3.040439 4 C py
217 -3.037239 8 C s 102 -2.836576 4 C px
72 -2.624119 3 O s 160 -2.635700 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006648D-01
MO Center= -1.1D+00, -1.1D+00, -9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.406231 8 C pz 489 4.356852 21 H s
162 4.000431 6 C pz 130 -3.805968 5 C s
372 3.496103 14 N s 101 -3.444961 4 C s
131 3.193687 5 C px 103 3.029745 4 C py
217 2.851819 8 C s 275 -2.620697 10 C s
Vector 75 Occ=0.000000D+00 E= 2.008627D-01
MO Center= -8.6D-02, -2.1D+00, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.131448 10 C s 161 -6.793594 6 C py
459 -6.480929 18 H s 220 6.097871 8 C pz
219 6.057096 8 C py 43 4.798267 2 N s
499 -3.699639 22 H s 102 -3.490501 4 C px
277 2.675242 10 C py 103 -2.432676 4 C py
Vector 76 Occ=0.000000D+00 E= 2.097068D-01
MO Center= -5.3D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.931999 6 C pz 217 6.684038 8 C s
131 4.552370 5 C px 459 -4.552410 18 H s
275 -3.969216 10 C s 306 -3.700246 11 C py
159 3.570043 6 C s 336 -2.951376 12 C pz
489 2.786266 21 H s 307 2.769876 11 C pz
Vector 77 Occ=0.000000D+00 E= 2.148598D-01
MO Center= -4.8D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.543224 10 C s 372 -6.877909 14 N s
307 -6.596461 11 C pz 220 4.830124 8 C pz
161 4.779058 6 C py 479 -4.695109 20 H s
132 4.147349 5 C py 401 4.102079 15 O s
104 -3.812028 4 C pz 101 -3.750205 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196276D-01
MO Center= -3.9D-02, 9.3D-02, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.868008 10 C s 401 -4.881194 15 O s
372 4.123795 14 N s 334 -3.396137 12 C px
499 -3.298826 22 H s 132 3.131743 5 C py
102 3.071899 4 C px 305 2.894260 11 C px
374 2.692289 14 N py 43 -2.631473 2 N s
Vector 79 Occ=0.000000D+00 E= 2.210641D-01
MO Center= -5.5D-01, -6.0D-01, 4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.745633 2 N s 372 -6.711918 14 N s
307 -6.553878 11 C pz 104 -6.282571 4 C pz
160 5.561491 6 C px 219 5.512835 8 C py
220 4.696365 8 C pz 275 3.815065 10 C s
479 3.678352 20 H s 336 3.267616 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.287149D-01
MO Center= 3.2D-01, -7.9D-01, -3.8D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.909830 8 C py 275 10.615270 10 C s
217 -9.638609 8 C s 131 -7.665101 5 C px
335 7.568659 12 C py 103 -6.642833 4 C py
162 -6.526958 6 C pz 305 6.445782 11 C px
352 -5.399272 13 H s 133 -5.250596 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336777D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.119673 10 C s 217 8.059750 8 C s
132 7.396497 5 C py 220 6.821885 8 C pz
131 6.226509 5 C px 104 -6.075511 4 C pz
219 -5.871860 8 C py 130 -5.455366 5 C s
159 5.117795 6 C s 305 -5.118515 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395745D-01
MO Center= 2.2D-01, 3.0D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.513434 2 N s 220 6.036094 8 C pz
102 -5.895100 4 C px 131 5.531541 5 C px
161 4.069151 6 C py 72 -3.891532 3 O s
101 -3.773328 4 C s 14 -3.580778 1 O s
104 -3.585233 4 C pz 218 3.458739 8 C px
Vector 83 Occ=0.000000D+00 E= 2.414774D-01
MO Center= 7.2D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.501759 12 C py 352 -8.318996 13 H s
43 6.166785 2 N s 218 5.398812 8 C px
275 -3.708622 10 C s 499 3.624327 22 H s
161 3.422798 6 C py 306 -3.387486 11 C py
334 3.255187 12 C px 305 -3.069014 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443177D-01
MO Center= -9.6D-02, -1.1D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.678094 10 C s 449 6.550112 17 H s
459 -5.888315 18 H s 217 -5.395532 8 C s
161 -4.923305 6 C py 103 -4.341388 4 C py
133 -4.150655 5 C pz 306 4.063921 11 C py
132 3.988518 5 C py 131 -3.844921 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517573D-01
MO Center= -7.4D-01, -8.0D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.876471 6 C pz 160 6.545213 6 C px
130 -6.063249 5 C s 335 -5.389336 12 C py
430 5.125357 16 O s 103 5.084285 4 C py
218 -4.477444 8 C px 217 4.237912 8 C s
219 -4.243009 8 C py 352 3.990663 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524627D-01
MO Center= 1.2D-01, -1.8D+00, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.823873 5 C pz 449 -10.088119 17 H s
459 8.761331 18 H s 43 6.741772 2 N s
161 6.774708 6 C py 131 6.646685 5 C px
104 -6.117004 4 C pz 275 5.605400 10 C s
220 3.473059 8 C pz 160 3.185491 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587314D-01
MO Center= 7.9D-02, -3.5D-01, 8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.611462 6 C pz 131 10.555259 5 C px
220 9.472227 8 C pz 217 8.855441 8 C s
159 6.631072 6 C s 130 -6.539294 5 C s
104 -6.044356 4 C pz 101 -5.993320 4 C s
103 5.931563 4 C py 459 -5.932929 18 H s
Vector 88 Occ=0.000000D+00 E= 2.677983D-01
MO Center= -3.5D-01, 6.3D-02, 4.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.297309 5 C px 305 -9.439080 11 C px
162 7.547638 6 C pz 102 -7.429145 4 C px
132 6.238171 5 C py 372 -5.597023 14 N s
217 5.314559 8 C s 219 -4.626122 8 C py
101 -4.600504 4 C s 130 -4.418356 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682723D-01
MO Center= -4.1D-01, -8.9D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.626602 14 N s 160 7.945468 6 C px
162 7.213086 6 C pz 218 -6.184025 8 C px
130 -6.032065 5 C s 489 -5.699240 21 H s
430 -5.645102 16 O s 459 5.125323 18 H s
217 5.004975 8 C s 161 4.755673 6 C py
Vector 90 Occ=0.000000D+00 E= 2.775344D-01
MO Center= -2.1D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.770250 6 C pz 131 7.930001 5 C px
336 -7.756785 12 C pz 217 6.103198 8 C s
219 -4.919212 8 C py 132 4.533667 5 C py
307 4.513413 11 C pz 102 -4.173146 4 C px
103 4.044960 4 C py 352 -3.992863 13 H s
Vector 91 Occ=0.000000D+00 E= 2.828218D-01
MO Center= 2.6D-01, -9.9D-01, -8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.976300 5 C py 14 6.718811 1 O s
336 -5.973588 12 C pz 45 5.933965 2 N py
334 -5.879849 12 C px 162 5.398124 6 C pz
46 -5.349690 2 N pz 218 -5.115736 8 C px
160 4.828986 6 C px 72 -4.654167 3 O s
Vector 92 Occ=0.000000D+00 E= 2.854396D-01
MO Center= -3.5D-01, -1.7D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.919921 14 N s 220 -8.980241 8 C pz
307 8.344293 11 C pz 159 -4.471911 6 C s
45 -4.407227 2 N py 72 4.247108 3 O s
401 -3.978247 15 O s 132 -3.808292 5 C py
14 -3.391023 1 O s 430 -3.243071 16 O s
Vector 93 Occ=0.000000D+00 E= 2.867767D-01
MO Center= 2.2D-01, -3.4D-02, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.636401 5 C px 217 21.586333 8 C s
220 21.110959 8 C pz 132 18.812938 5 C py
104 -18.624877 4 C pz 307 -18.342327 11 C pz
162 18.091852 6 C pz 160 17.751351 6 C px
101 -15.645108 4 C s 130 -15.700992 5 C s
Vector 94 Occ=0.000000D+00 E= 2.913046D-01
MO Center= 4.6D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.064590 2 N s 102 -8.974819 4 C px
219 8.324036 8 C py 161 -8.237057 6 C py
372 6.669215 14 N s 306 -5.807448 11 C py
103 -5.748075 4 C py 14 -5.466594 1 O s
459 -5.201215 18 H s 335 5.149883 12 C py
Vector 95 Occ=0.000000D+00 E= 2.958086D-01
MO Center= -2.0D-01, 8.6D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.755086 11 C pz 103 -10.641630 4 C py
161 -8.402207 6 C py 220 -7.859404 8 C pz
372 7.713914 14 N s 219 7.453401 8 C py
217 -7.215199 8 C s 45 6.887339 2 N py
72 -6.834630 3 O s 104 5.715058 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026730D-01
MO Center= 1.1D-02, -3.5D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.984445 2 N s 220 -10.082222 8 C pz
219 -9.321907 8 C py 102 -8.888496 4 C px
372 -8.882708 14 N s 306 7.768042 11 C py
275 -7.591401 10 C s 104 -7.017863 4 C pz
14 -6.707753 1 O s 307 -6.536471 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071213D-01
MO Center= -2.5D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.658005 5 C px 372 13.491104 14 N s
307 11.940414 11 C pz 162 10.814458 6 C pz
336 -8.269535 12 C pz 130 -8.085742 5 C s
219 -8.087103 8 C py 217 7.907819 8 C s
101 -6.631462 4 C s 43 6.469493 2 N s
Vector 98 Occ=0.000000D+00 E= 3.144518D-01
MO Center= 5.0D-01, -4.6D-01, -8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.217058 8 C py 307 6.611872 11 C pz
372 6.327414 14 N s 161 -5.880968 6 C py
217 -5.653260 8 C s 131 -5.441273 5 C px
306 -4.929665 11 C py 103 -4.712679 4 C py
159 -4.521603 6 C s 275 4.490567 10 C s
Vector 99 Occ=0.000000D+00 E= 3.247300D-01
MO Center= 2.8D-01, 4.7D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.948190 2 N s 220 5.954085 8 C pz
104 -5.886701 4 C pz 372 -5.624653 14 N s
102 -4.712474 4 C px 307 -4.577073 11 C pz
162 4.363990 6 C pz 459 -4.038093 18 H s
97 -3.713038 4 C s 275 3.318194 10 C s
Vector 100 Occ=0.000000D+00 E= 3.304999D-01
MO Center= -4.9D-01, -5.2D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.580593 10 C s 219 10.793043 8 C py
162 -7.583026 6 C pz 43 -7.474994 2 N s
336 7.235523 12 C pz 307 -6.617138 11 C pz
217 -6.214712 8 C s 160 -5.951330 6 C px
130 5.674080 5 C s 220 5.348476 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.348244D-01
MO Center= 1.5D-01, -5.9D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.819077 8 C s 219 -18.126405 8 C py
103 15.051345 4 C py 162 13.575264 6 C pz
43 -13.311575 2 N s 131 12.341698 5 C px
160 12.038869 6 C px 130 -11.183054 5 C s
372 10.689730 14 N s 220 10.501669 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.406792D-01
MO Center= 3.8D-01, 3.6D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 10.183608 4 C pz 217 -10.211921 8 C s
131 -9.956609 5 C px 372 9.666425 14 N s
162 -8.877780 6 C pz 219 8.578372 8 C py
220 -7.982038 8 C pz 307 8.000755 11 C pz
132 -7.223868 5 C py 160 -6.955205 6 C px
Vector 103 Occ=0.000000D+00 E= 3.456378D-01
MO Center= -5.2D-01, -5.6D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.526130 14 N s 43 7.288040 2 N s
401 -5.609277 15 O s 307 5.080400 11 C pz
304 -3.754810 11 C s 306 -3.717101 11 C py
213 -3.560369 8 C s 374 3.435433 14 N py
159 -3.305129 6 C s 130 -3.205799 5 C s
Vector 104 Occ=0.000000D+00 E= 3.533772D-01
MO Center= -4.1D-01, -3.5D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.543226 10 C s 220 8.826527 8 C pz
307 -8.246902 11 C pz 104 -7.516617 4 C pz
43 6.468532 2 N s 336 5.617281 12 C pz
133 4.278049 5 C pz 306 3.780421 11 C py
271 3.759448 10 C s 305 -3.520652 11 C px
Vector 105 Occ=0.000000D+00 E= 3.620952D-01
MO Center= -1.1D-01, -3.5D-02, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.743952 8 C pz 275 12.965003 10 C s
131 11.264114 5 C px 307 -11.168134 11 C pz
132 10.237712 5 C py 101 -9.596498 4 C s
162 9.092028 6 C pz 130 -8.920787 5 C s
160 8.962577 6 C px 217 8.047757 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687763D-01
MO Center= -1.7D-01, -1.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.858193 5 C px 217 9.168293 8 C s
372 -6.863388 14 N s 132 6.324973 5 C py
162 6.234751 6 C pz 220 6.107711 8 C pz
101 -5.969144 4 C s 305 -5.930942 11 C px
103 5.785107 4 C py 307 -5.645079 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.724664D-01
MO Center= -2.1D-01, 1.1D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.462442 14 N s 14 -4.044979 1 O s
46 4.009894 2 N pz 336 3.806194 12 C pz
133 3.658075 5 C pz 45 -3.629277 2 N py
104 -3.440288 4 C pz 307 3.404891 11 C pz
132 -3.202813 5 C py 72 3.181433 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792976D-01
MO Center= 2.1D-01, 5.4D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -9.253372 12 C pz 131 8.522460 5 C px
217 7.826170 8 C s 103 6.488218 4 C py
334 -6.041388 12 C px 220 5.947496 8 C pz
101 -5.765633 4 C s 130 -5.184379 5 C s
162 5.057152 6 C pz 219 -5.046951 8 C py
Vector 109 Occ=0.000000D+00 E= 3.811308D-01
MO Center= 5.5D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.389595 5 C px 220 13.438565 8 C pz
217 11.257745 8 C s 132 9.727626 5 C py
162 9.692632 6 C pz 104 -8.794287 4 C pz
306 -8.574878 11 C py 161 -7.993705 6 C py
160 7.883156 6 C px 101 -7.490880 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851866D-01
MO Center= -5.1D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.890545 5 C px 220 9.594375 8 C pz
130 -9.251869 5 C s 162 8.869258 6 C pz
217 8.553420 8 C s 336 -8.411589 12 C pz
160 8.245858 6 C px 275 -8.112548 10 C s
218 -8.042785 8 C px 101 -7.498286 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921557D-01
MO Center= 1.4D-02, -3.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.437528 10 C s 219 7.676028 8 C py
217 -7.524114 8 C s 132 -6.772338 5 C py
305 5.702050 11 C px 159 -4.281313 6 C s
307 4.268719 11 C pz 162 -4.139660 6 C pz
459 3.891930 18 H s 72 3.768757 3 O s
Vector 112 Occ=0.000000D+00 E= 3.941120D-01
MO Center= 2.1D-01, 4.7D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.765548 6 C py 130 8.114649 5 C s
220 -8.064252 8 C pz 219 7.722848 8 C py
104 7.100586 4 C pz 101 6.513369 4 C s
307 5.727088 11 C pz 43 -5.186352 2 N s
162 -5.194954 6 C pz 372 -5.014348 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968741D-01
MO Center= 2.2D-01, 3.8D-01, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.885367 10 C s 220 9.623114 8 C pz
219 8.834337 8 C py 132 5.455748 5 C py
335 4.585345 12 C py 307 -4.556717 11 C pz
306 -4.300931 11 C py 130 -4.048465 5 C s
162 3.839702 6 C pz 305 3.768236 11 C px
Vector 114 Occ=0.000000D+00 E= 4.015505D-01
MO Center= -2.0D-01, -1.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.642609 10 C s 220 9.848556 8 C pz
218 -9.045859 8 C px 335 -9.089121 12 C py
161 -8.389936 6 C py 162 7.662420 6 C pz
334 -7.680522 12 C px 130 -7.490355 5 C s
352 7.210107 13 H s 305 7.064031 11 C px
Vector 115 Occ=0.000000D+00 E= 4.162431D-01
MO Center= -6.5D-01, -2.8D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.532285 8 C pz 307 -15.609843 11 C pz
103 12.462306 4 C py 217 11.518113 8 C s
372 -10.073320 14 N s 130 -9.859355 5 C s
162 9.357899 6 C pz 104 -9.252511 4 C pz
101 -8.899940 4 C s 160 8.554755 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180846D-01
MO Center= 2.3D-01, 1.3D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.350067 10 C s 335 5.400963 12 C py
104 5.090894 4 C pz 336 -5.059186 12 C pz
133 -4.866314 5 C pz 305 4.789524 11 C px
352 -4.111140 13 H s 271 3.612876 10 C s
126 -3.293185 5 C s 449 3.198785 17 H s
Vector 117 Occ=0.000000D+00 E= 4.227526D-01
MO Center= -1.8D-01, -4.1D-01, 8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.251862 6 C py 217 -7.217348 8 C s
459 6.747706 18 H s 307 -6.613160 11 C pz
45 6.179979 2 N py 14 5.941469 1 O s
305 5.580422 11 C px 103 -5.428090 4 C py
306 5.338686 11 C py 162 -4.777523 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.240444D-01
MO Center= -9.1D-01, -8.3D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.808255 6 C py 220 7.816404 8 C pz
307 -7.412570 11 C pz 103 6.826290 4 C py
459 6.821345 18 H s 372 -5.622412 14 N s
217 4.938676 8 C s 131 4.829839 5 C px
133 4.601610 5 C pz 335 -4.489534 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336070D-01
MO Center= -2.6D-01, -1.9D-01, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.494526 14 N py 217 7.706813 8 C s
104 -7.018082 4 C pz 131 6.414829 5 C px
219 -6.435069 8 C py 306 -6.264853 11 C py
133 6.135097 5 C pz 401 -6.107773 15 O s
430 6.073616 16 O s 275 -4.477286 10 C s
Vector 120 Occ=0.000000D+00 E= 4.386658D-01
MO Center= 2.7D-01, -3.2D-01, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.049446 5 C py 220 8.026960 8 C pz
449 6.221029 17 H s 217 6.023232 8 C s
162 5.929926 6 C pz 336 -5.596312 12 C pz
161 -5.419488 6 C py 160 5.176916 6 C px
126 -5.016066 5 C s 133 -4.870750 5 C pz
Vector 121 Occ=0.000000D+00 E= 4.429981D-01
MO Center= -2.6D-01, 3.5D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.027485 12 C py 306 -8.243501 11 C py
219 8.035335 8 C py 46 -5.589404 2 N pz
72 -4.258368 3 O s 45 4.176293 2 N py
275 4.121762 10 C s 329 4.122770 12 C s
104 4.024599 4 C pz 102 3.772435 4 C px
Vector 122 Occ=0.000000D+00 E= 4.456420D-01
MO Center= -9.1D-02, 1.1D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.655105 6 C pz 132 10.471924 5 C py
131 8.932863 5 C px 219 -8.265897 8 C py
217 7.870907 8 C s 220 7.776654 8 C pz
130 -6.393004 5 C s 101 -5.974187 4 C s
160 5.926146 6 C px 305 -5.908062 11 C px
Vector 123 Occ=0.000000D+00 E= 4.512571D-01
MO Center= -5.3D-02, -3.6D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.462100 4 C pz 220 -8.796961 8 C pz
219 7.414285 8 C py 372 -7.217015 14 N s
133 -7.109286 5 C pz 374 6.862963 14 N py
336 -6.516462 12 C pz 335 5.669088 12 C py
306 -5.449684 11 C py 430 5.320856 16 O s
Vector 124 Occ=0.000000D+00 E= 4.527477D-01
MO Center= -1.1D+00, -1.7D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.646107 10 C s 218 9.258623 8 C px
220 -7.678039 8 C pz 160 -7.126347 6 C px
375 5.632251 14 N pz 305 -5.339172 11 C px
130 5.108111 5 C s 372 -4.892955 14 N s
430 4.525606 16 O s 307 -4.301876 11 C pz
Vector 125 Occ=0.000000D+00 E= 4.581674D-01
MO Center= -1.6D+00, -7.2D-01, -9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.865346 8 C pz 307 -9.478383 11 C pz
217 7.493967 8 C s 159 7.003604 6 C s
188 -4.978091 7 O s 131 4.772572 5 C px
213 4.130960 8 C s 373 -4.037588 14 N px
499 -4.044300 22 H s 248 -3.977907 9 O py
Vector 126 Occ=0.000000D+00 E= 4.638900D-01
MO Center= -5.2D-01, 7.8D-02, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.095334 8 C pz 307 -8.647086 11 C pz
43 8.196457 2 N s 14 -5.942289 1 O s
162 -5.472735 6 C pz 372 -5.296482 14 N s
102 5.079176 4 C px 104 -4.849451 4 C pz
375 4.503160 14 N pz 335 4.220375 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673906D-01
MO Center= 2.7D-01, -3.2D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.830780 8 C s 103 13.901001 4 C py
219 -12.858017 8 C py 131 12.208169 5 C px
162 10.589471 6 C pz 130 -8.814608 5 C s
220 8.599988 8 C pz 101 -7.941850 4 C s
45 -7.489871 2 N py 159 7.395145 6 C s
Vector 128 Occ=0.000000D+00 E= 4.742463D-01
MO Center= -2.2D-02, -3.5D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.474181 5 C px 43 10.334292 2 N s
162 8.588285 6 C pz 217 7.088989 8 C s
336 -7.083126 12 C pz 72 -5.998850 3 O s
133 5.409850 5 C pz 449 -5.325854 17 H s
102 -4.877385 4 C px 219 -4.746547 8 C py
Vector 129 Occ=0.000000D+00 E= 4.777654D-01
MO Center= -1.8D-01, -2.9D-02, -4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.134109 8 C pz 131 9.103688 5 C px
217 7.548561 8 C s 43 6.932960 2 N s
101 -6.581076 4 C s 372 -6.600270 14 N s
130 -5.830013 5 C s 103 5.327681 4 C py
375 -5.309061 14 N pz 132 5.197571 5 C py
Vector 130 Occ=0.000000D+00 E= 4.816392D-01
MO Center= 9.2D-02, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.283424 8 C pz 104 11.358646 4 C pz
372 -9.502743 14 N s 131 -9.439454 5 C px
307 8.815149 11 C pz 217 -7.771198 8 C s
130 6.712054 5 C s 162 -6.571792 6 C pz
132 -6.532217 5 C py 160 -6.498362 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866878D-01
MO Center= -1.2D-01, -1.3D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.259662 14 N s 43 7.801247 2 N s
430 -5.958690 16 O s 220 -5.807802 8 C pz
161 5.685552 6 C py 307 5.369647 11 C pz
459 4.382283 18 H s 219 -4.149133 8 C py
218 -4.044746 8 C px 213 3.949284 8 C s
Vector 132 Occ=0.000000D+00 E= 4.926755D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.803584 6 C px 131 14.593802 5 C px
217 13.388473 8 C s 220 12.024799 8 C pz
132 11.788232 5 C py 101 -10.300518 4 C s
133 9.523924 5 C pz 334 -9.406959 12 C px
130 -9.333464 5 C s 162 9.286807 6 C pz
Vector 133 Occ=0.000000D+00 E= 4.993685D-01
MO Center= -7.2D-01, -2.5D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.518633 14 N s 218 7.752943 8 C px
220 -7.783234 8 C pz 162 -7.668778 6 C pz
188 7.202212 7 O s 217 -6.839609 8 C s
307 6.427064 11 C pz 401 -6.360436 15 O s
430 -6.217269 16 O s 160 -5.773731 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043183D-01
MO Center= 2.5D-02, 8.0D-03, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.922010 14 N s 43 12.903287 2 N s
103 -8.384890 4 C py 72 -8.169936 3 O s
217 -7.948492 8 C s 131 -7.150659 5 C px
160 -7.061176 6 C px 430 -6.666570 16 O s
401 -5.745902 15 O s 45 5.560407 2 N py
center of mass
--------------
x = -0.11463779 y = -0.08304146 z = 0.03917508
moments of inertia (a.u.)
------------------
4213.812232798156 -832.384872468858 -1138.183688671431
-832.384872468858 4202.448421767863 -244.658968367481
-1138.183688671431 -244.658968367481 2947.255066750501
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.091076 7.910260 7.910260 -15.729444
1 0 1 0 -0.968442 9.080972 9.080972 -19.130386
1 0 0 1 -0.624586 -1.772684 -1.772684 2.920782
2 2 0 0 -83.707820 -417.835510 -417.835510 751.963200
2 1 1 0 -8.188240 -221.285761 -221.285761 434.383283
2 1 0 1 -9.495770 -290.559941 -290.559941 571.624111
2 0 2 0 -73.947533 -442.532580 -442.532580 811.117627
2 0 1 1 3.311380 -70.464866 -70.464866 144.241113
2 0 0 2 -90.502607 -752.063277 -752.063277 1413.623948
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.368032 0.697106 5.724629 -0.000001 0.000000 -0.000000
2 N 3.561630 1.845578 3.864260 0.000057 0.000079 -0.000046
3 O 4.375991 3.935010 3.227877 -0.000041 -0.000082 0.000024
4 C 1.555882 0.676346 2.351389 -0.000012 -0.000034 0.000028
5 C 0.585294 -1.627637 3.116963 -0.000015 0.000002 0.000080
6 C -1.727025 -2.596180 1.896814 0.000073 -0.000006 0.000038
7 O -4.110249 -1.805974 3.235914 -0.000038 0.000047 0.000024
8 C -1.737279 -1.853226 -0.807943 0.000012 -0.000015 -0.000044
9 O -3.089093 -3.374403 -2.437031 -0.000005 -0.000064 -0.000017
10 C -1.623974 -5.205085 -3.762790 -0.000097 0.000035 0.000064
11 C -0.709827 0.465489 -1.494761 -0.000035 -0.000012 -0.000091
12 C 0.825217 1.896567 0.129817 0.000023 0.000023 -0.000019
13 H 1.493455 3.740754 -0.382301 -0.000029 -0.000005 0.000047
14 N -1.151601 1.534437 -4.002118 0.000057 0.000777 0.000289
15 O -1.380062 3.845148 -4.174650 0.000023 -0.000481 0.000040
16 O -1.259679 0.108629 -5.837918 -0.000032 -0.000252 -0.000309
17 H 1.409006 -2.616465 4.693834 -0.000015 0.000025 -0.000051
18 H -1.880426 -4.643119 2.058253 0.000002 -0.000017 0.000000
19 H -4.023894 0.006663 3.366155 -0.000004 -0.000013 -0.000004
20 H -2.940864 -6.274641 -4.929526 -0.000009 -0.000003 -0.000034
21 H -0.684787 -6.490770 -2.442400 0.000025 -0.000021 0.000013
22 H -0.221393 -4.294694 -4.965736 0.000062 0.000015 -0.000032
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.72 |
----------------------------------------
| WALL | 0.01 | 19.70 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 35 -831.89955875 2.4D-07 0.00048 0.00007 0.00414 0.01108 4543.6
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 1.23314 -0.00000
2 Stretch 2 3 1.23355 -0.00009
3 Stretch 2 4 1.46639 -0.00000
4 Stretch 4 5 1.38362 -0.00002
5 Stretch 4 12 1.39588 0.00001
6 Stretch 5 6 1.47541 -0.00000
7 Stretch 5 17 1.07708 -0.00006
8 Stretch 6 7 1.50582 0.00005
9 Stretch 6 8 1.48432 0.00007
10 Stretch 6 18 1.08959 0.00002
11 Stretch 7 19 0.96276 -0.00001
12 Stretch 8 9 1.37945 0.00004
13 Stretch 8 11 1.39042 0.00004
14 Stretch 9 10 1.42540 -0.00004
15 Stretch 10 20 1.08957 0.00003
16 Stretch 10 21 1.09458 0.00003
17 Stretch 10 22 1.09004 0.00007
18 Stretch 11 12 1.40442 0.00002
19 Stretch 11 14 1.46120 -0.00001
20 Stretch 12 13 1.07279 -0.00003
21 Stretch 14 15 1.23213 -0.00048
22 Stretch 14 16 1.23138 0.00040
23 Bend 1 2 3 122.60273 0.00000
24 Bend 1 2 4 118.57972 0.00000
25 Bend 2 4 5 118.72695 0.00001
26 Bend 2 4 12 117.71698 -0.00003
27 Bend 3 2 4 118.81755 -0.00001
28 Bend 4 5 6 119.06676 0.00000
29 Bend 4 5 17 120.31174 -0.00000
30 Bend 4 12 11 115.23354 0.00002
31 Bend 4 12 13 122.83720 -0.00002
32 Bend 5 4 12 123.46240 0.00002
33 Bend 5 6 7 113.09039 -0.00001
34 Bend 5 6 8 109.45158 0.00001
35 Bend 5 6 18 111.88957 -0.00000
36 Bend 6 5 17 120.39157 0.00000
37 Bend 6 7 19 105.70023 0.00000
38 Bend 6 8 9 116.74036 0.00001
39 Bend 6 8 11 118.97122 -0.00003
40 Bend 7 6 8 112.15800 -0.00000
41 Bend 7 6 18 100.18185 0.00001
42 Bend 8 6 18 109.79465 -0.00000
43 Bend 8 9 10 114.96857 0.00001
44 Bend 8 11 12 122.82084 -0.00003
45 Bend 8 11 14 121.09247 0.00005
46 Bend 9 8 11 123.66875 0.00002
47 Bend 9 10 20 106.50258 0.00000
48 Bend 9 10 21 110.80725 0.00001
49 Bend 9 10 22 110.94145 0.00001
50 Bend 11 12 13 121.77212 0.00000
51 Bend 11 14 15 117.85057 0.00000
52 Bend 11 14 16 119.11775 -0.00001
53 Bend 12 11 14 116.08047 -0.00002
54 Bend 15 14 16 123.02923 0.00000
55 Bend 20 10 21 109.22317 0.00000
56 Bend 20 10 22 109.52112 -0.00001
57 Bend 21 10 22 109.77518 -0.00001
58 Torsion 1 2 4 5 2.18917 0.00000
59 Torsion 1 2 4 12 -174.41486 -0.00000
60 Torsion 2 4 5 6 168.95489 0.00000
61 Torsion 2 4 5 17 -5.55805 0.00000
62 Torsion 2 4 12 11 167.59301 -0.00001
63 Torsion 2 4 12 13 -7.91972 -0.00002
64 Torsion 3 2 4 5 -177.83465 0.00000
65 Torsion 3 2 4 12 5.56132 0.00000
66 Torsion 4 5 6 7 -90.95848 0.00001
67 Torsion 4 5 6 8 34.87251 0.00000
68 Torsion 4 5 6 18 156.80719 0.00000
69 Torsion 4 12 11 8 8.85705 -0.00000
70 Torsion 4 12 11 14 -170.24338 -0.00000
71 Torsion 5 4 12 11 -8.83709 -0.00001
72 Torsion 5 4 12 13 175.65018 -0.00002
73 Torsion 5 6 7 19 53.80843 0.00000
74 Torsion 5 6 8 9 153.93558 0.00000
75 Torsion 5 6 8 11 -34.75406 -0.00000
76 Torsion 6 5 4 12 -14.64899 0.00000
77 Torsion 6 8 9 10 -97.28535 0.00000
78 Torsion 6 8 11 12 14.40698 -0.00000
79 Torsion 6 8 11 14 -166.53655 -0.00000
80 Torsion 7 6 5 17 83.54997 0.00001
81 Torsion 7 6 8 9 -79.70050 -0.00000
82 Torsion 7 6 8 11 91.60986 -0.00000
83 Torsion 8 6 5 17 -150.61904 0.00000
84 Torsion 8 6 7 19 -70.55915 -0.00000
85 Torsion 8 9 10 20 178.84362 0.00001
86 Torsion 8 9 10 21 60.16247 0.00001
87 Torsion 8 9 10 22 -62.04320 0.00001
88 Torsion 8 11 12 13 -175.57768 0.00000
89 Torsion 8 11 14 15 144.38575 -0.00002
90 Torsion 8 11 14 16 -36.16636 0.00001
91 Torsion 9 8 6 18 30.75177 0.00000
92 Torsion 9 8 11 12 -174.92293 -0.00001
93 Torsion 9 8 11 14 4.13354 -0.00000
94 Torsion 10 9 8 11 91.85286 0.00001
95 Torsion 11 8 6 18 -157.93787 -0.00000
96 Torsion 12 4 5 17 170.83807 0.00000
97 Torsion 12 11 14 15 -36.49705 -0.00001
98 Torsion 12 11 14 16 142.95084 0.00001
99 Torsion 13 12 11 14 5.32190 -0.00000
100 Torsion 17 5 6 18 -28.68436 0.00000
101 Torsion 18 6 7 19 173.04017 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81127E-07
Largest S eigenvalue : 6.11961E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.81D-07 1.55D-06 2.25D-06 5.54D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4339.2
Time prior to 1st pass: 4339.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995470231 -1.86D+03 3.73D-05 7.71D-05 4348.9
d= 0,ls=0.0,diis 2 -831.8995569036 -9.88D-06 2.15D-05 2.06D-05 4358.7
d= 0,ls=0.0,diis 3 -831.8995422662 1.46D-05 1.56D-05 1.56D-04 4368.5
d= 0,ls=0.0,diis 4 -831.8995591352 -1.69D-05 2.07D-06 1.21D-06 4378.2
d= 0,ls=0.0,diis 5 -831.8995592299 -9.47D-08 9.22D-07 2.39D-07 4387.9
Total DFT energy = -831.899559229887
One electron energy = -3197.069707177005
Coulomb energy = 1442.076843866152
Exchange-Corr. energy = -106.109405568360
Nuclear repulsion energy = 1029.202709649325
Numeric. integr. density = 112.000025752663
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004216D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107831D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389617 14 N s 422 0.269133 16 O s
393 0.266083 15 O s 368 0.164117 14 N s
426 0.158303 16 O s 397 0.152557 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101804D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390584 2 N s 6 0.268030 1 O s
64 0.267081 3 O s 10 0.157428 1 O s
68 0.156058 3 O s 39 0.150548 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397491D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.440359 9 O s 242 0.277704 9 O s
393 -0.179526 15 O s 422 0.156912 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304342D-01
MO Center= -8.3D-01, 3.4D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.323698 16 O s 393 0.311675 15 O s
238 0.237144 9 O s 426 -0.232351 16 O s
397 0.219653 15 O s 366 0.165716 14 N py
242 0.157545 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264467D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357159 1 O s 64 -0.357859 3 O s
10 0.264262 1 O s 68 -0.264813 3 O s
37 -0.164579 2 N py
Vector 21 Occ=2.000000D+00 E=-8.710761D-01
MO Center= -1.9D+00, -8.7D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503070 7 O s 184 0.347947 7 O s
176 -0.170745 7 O s 151 0.168555 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489971D-01
MO Center= 9.9D-02, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251181 11 C s 93 0.241299 4 C s
325 0.212330 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938316D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248518 4 C s 296 -0.242533 11 C s
372 0.158103 14 N s
Vector 24 Occ=2.000000D+00 E=-6.440104D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267195 6 C s 209 0.203574 8 C s
122 0.161175 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000643D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351209 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759272D-01
MO Center= 8.4D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286736 12 C s 364 -0.221116 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361749D-01
MO Center= 3.8D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.210952 5 C s 209 0.207170 8 C s
267 0.199312 10 C s 35 0.194711 2 N s
238 -0.163751 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008351D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250032 6 C s 325 0.171917 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587107D-01
MO Center= 4.1D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218051 16 O s 422 0.200791 16 O s
364 -0.195798 14 N s 397 0.169097 15 O s
393 0.159475 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449143D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191368 1 O s 68 0.181996 3 O s
6 0.174761 1 O s 64 0.165607 3 O s
35 -0.162153 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170533D-01
MO Center= -5.8D-01, 3.0D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272397 14 N px 361 0.179265 14 N px
220 0.177310 8 C pz 369 0.172287 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087317D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228299 2 N px 38 -0.194659 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.041913D-01
MO Center= -4.3D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142974 9 O pz 240 0.139082 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015348D-01
MO Center= 3.9D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215728 15 O s 366 0.197592 14 N py
395 -0.184748 15 O py 426 0.182755 16 O s
393 -0.179235 15 O s 425 -0.156703 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929135D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224782 1 O s 68 -0.196115 3 O s
6 0.179964 1 O s 9 0.161164 1 O pz
37 0.158247 2 N py 64 -0.155980 3 O s
38 -0.153230 2 N pz 66 -0.153496 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814777D-01
MO Center= 2.8D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188083 4 C s
Vector 37 Occ=2.000000D+00 E=-3.683125D-01
MO Center= -1.2D+00, -7.7D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212100 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551762D-01
MO Center= -5.2D-01, -1.2D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160364 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494002D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192885 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.185775D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150612 10 C py
Vector 41 Occ=2.000000D+00 E=-3.079412D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184597 6 C py 181 0.160581 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015822D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147079 12 C py 123 0.134068 5 C px
209 0.133414 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629499D-01
MO Center= -9.7D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166299 17 H s 125 0.154372 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441519D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242767 9 O px 243 0.212994 9 O px
235 0.167492 9 O px 268 -0.159177 10 C px
477 0.157221 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354851D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178310 7 O py 184 -0.175301 7 O s
457 0.154194 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171571D-01
MO Center= -3.4D-01, 7.0D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.145028 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020297D-01
MO Center= -5.5D-01, 6.4D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224658 15 O px 398 0.202867 15 O px
425 0.177905 16 O pz 423 -0.163518 16 O px
396 0.158794 15 O pz 429 0.156968 16 O pz
390 0.155011 15 O px
Vector 48 Occ=2.000000D+00 E=-1.974419D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245075 16 O px 372 0.237742 14 N s
427 -0.223926 16 O px 394 0.208076 15 O px
398 0.190839 15 O px 307 0.181440 11 C pz
419 -0.168803 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947566D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236878 3 O px 69 0.216590 3 O px
7 -0.200986 1 O px 9 0.184936 1 O pz
11 -0.183607 1 O px 13 0.166798 1 O pz
67 -0.165652 3 O pz 61 0.162982 3 O px
71 -0.150854 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923325D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188484 3 O pz 7 0.182736 1 O px
71 0.180571 3 O pz 11 0.164728 1 O px
43 0.163996 2 N s 65 0.161887 3 O px
396 0.155006 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.794994D-01
MO Center= -7.4D-01, 1.9D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.234047 16 O py 396 0.223373 15 O pz
400 0.211048 15 O pz 428 0.210787 16 O py
420 0.163991 16 O py 219 0.153933 8 C py
392 0.154379 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.752276D-01
MO Center= -1.1D+00, -5.3D-01, -6.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.173414 8 C py 396 0.174281 15 O pz
162 0.169890 6 C pz 183 0.167140 7 O pz
400 0.163102 15 O pz 187 0.157010 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715804D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261554 1 O py 67 -0.254869 3 O pz
12 0.237299 1 O py 71 -0.233812 3 O pz
4 0.182865 1 O py 131 -0.181133 5 C px
7 0.177712 1 O px 63 -0.177320 3 O pz
11 0.171825 1 O px 65 -0.163215 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441530D-01
MO Center= -1.4D+00, -1.1D+00, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.255471 7 O pz 187 0.250338 7 O pz
241 -0.197875 9 O pz 245 -0.197021 9 O pz
179 0.177955 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.308257D-01
MO Center= -1.1D-01, -5.4D-02, 9.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181183 11 C px
Vector 56 Occ=2.000000D+00 E=-4.980237D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182848 8 C px 214 0.181963 8 C px
330 -0.182657 12 C px 326 -0.176129 12 C px
219 -0.151937 8 C py
Vector 57 Occ=0.000000D+00 E= 3.325146D-02
MO Center= 1.4D+00, 9.2D-01, 1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280644 8 C pz 40 -0.245647 2 N px
161 0.227470 6 C py 36 -0.211045 2 N px
42 0.203703 2 N pz 38 0.173804 2 N pz
69 0.164082 3 O px 162 0.161449 6 C pz
11 0.160334 1 O px 41 0.156094 2 N py
Vector 58 Occ=0.000000D+00 E= 3.648063D-02
MO Center= -4.0D-01, 5.1D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.355801 14 N px 275 0.320346 10 C s
365 0.304090 14 N px 372 -0.262567 14 N s
427 -0.237638 16 O px 398 -0.235187 15 O px
271 0.227816 10 C s 307 -0.215507 11 C pz
499 -0.216454 22 H s 423 -0.209123 16 O px
Vector 59 Occ=0.000000D+00 E= 8.280781D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312858 10 C s 479 -2.062728 20 H s
220 1.748456 8 C pz 489 -1.673564 21 H s
219 1.301768 8 C py 499 -1.289412 22 H s
161 -1.149702 6 C py 459 -1.136921 18 H s
271 0.907795 10 C s 372 -0.853251 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034813D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.811675 17 H s 133 -2.742462 5 C pz
479 -2.420131 20 H s 459 2.292831 18 H s
131 -2.176431 5 C px 275 2.018519 10 C s
102 1.806638 4 C px 161 1.808848 6 C py
217 -1.493112 8 C s 43 -1.393454 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103477D-01
MO Center= -1.3D+00, -2.8D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.018578 13 H s 161 2.796759 6 C py
459 2.397342 18 H s 335 2.354255 12 C py
479 -2.165197 20 H s 489 2.089477 21 H s
469 -1.825362 19 H s 133 -1.255377 5 C pz
449 1.185890 17 H s 131 -1.092602 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165408D-01
MO Center= -3.9D-01, -2.4D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.396630 10 C s 459 3.775279 18 H s
479 3.467294 20 H s 499 -3.421157 22 H s
219 2.954728 8 C py 335 2.935123 12 C py
352 -2.945788 13 H s 489 -2.477070 21 H s
217 -2.459814 8 C s 103 -1.967268 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281328D-01
MO Center= -4.5D-01, 5.7D-02, 3.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.183472 13 H s 335 -3.153565 12 C py
275 2.975960 10 C s 220 2.888167 8 C pz
449 2.665422 17 H s 479 2.616450 20 H s
489 -2.366324 21 H s 307 -2.280708 11 C pz
469 -2.000267 19 H s 333 -1.846872 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300068D-01
MO Center= 6.0D-01, -1.4D+00, 1.2D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.427470 17 H s 133 -5.213800 5 C pz
459 -4.785404 18 H s 352 -4.560807 13 H s
131 -4.374865 5 C px 161 -4.226143 6 C py
335 3.869754 12 C py 219 2.764259 8 C py
132 2.143296 5 C py 104 1.938782 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377285D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.535214 18 H s 499 3.284219 22 H s
489 -2.688373 21 H s 352 -2.389550 13 H s
161 2.276713 6 C py 335 1.690459 12 C py
278 1.163889 10 C pz 449 -1.079550 17 H s
334 0.905930 12 C px 131 0.846540 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415428D-01
MO Center= -2.6D-01, -8.6D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.888471 18 H s 161 3.048930 6 C py
499 2.416424 22 H s 104 -2.256453 4 C pz
489 -1.779584 21 H s 307 -1.758589 11 C pz
479 -1.568547 20 H s 219 -1.500944 8 C py
305 -1.426630 11 C px 372 -1.316898 14 N s
Vector 67 Occ=0.000000D+00 E= 1.472862D-01
MO Center= -1.1D-01, -1.9D+00, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.926943 18 H s 219 4.803813 8 C py
275 3.888456 10 C s 43 -3.833464 2 N s
217 -3.134976 8 C s 131 -3.037063 5 C px
130 3.017911 5 C s 277 2.969537 10 C py
104 2.943202 4 C pz 372 -2.923159 14 N s
Vector 68 Occ=0.000000D+00 E= 1.629850D-01
MO Center= 3.5D-01, 1.2D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.727461 2 N s 459 -4.663391 18 H s
102 -4.497021 4 C px 104 -4.250223 4 C pz
161 -3.854593 6 C py 307 -3.533235 11 C pz
449 3.517006 17 H s 489 2.867119 21 H s
372 -2.194054 14 N s 499 -2.173542 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800297D-01
MO Center= -2.5D-01, -1.8D+00, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.742492 18 H s 449 -3.444559 17 H s
160 3.384816 6 C px 131 3.162337 5 C px
133 2.275764 5 C pz 372 2.145125 14 N s
307 2.116609 11 C pz 103 2.008592 4 C py
499 -1.963848 22 H s 335 -1.861112 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812333D-01
MO Center= 5.7D-02, -8.1D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.305388 6 C py 372 -3.967534 14 N s
307 -3.540551 11 C pz 479 3.516722 20 H s
489 -3.067305 21 H s 459 2.750227 18 H s
276 2.649819 10 C px 306 2.077447 11 C py
430 2.075866 16 O s 275 2.000873 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870553D-01
MO Center= -9.2D-02, 7.5D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.101262 11 C pz 372 5.963032 14 N s
217 -4.307313 8 C s 459 -4.181338 18 H s
161 -4.050018 6 C py 103 -3.665401 4 C py
352 3.593965 13 H s 304 -3.272551 11 C s
159 -2.874686 6 C s 277 2.666496 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902293D-01
MO Center= -3.2D-01, -1.2D+00, 4.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.597588 10 C s 161 -5.604419 6 C py
220 4.952698 8 C pz 459 -4.969038 18 H s
219 3.818675 8 C py 278 2.687962 10 C pz
132 2.492148 5 C py 130 -2.473698 5 C s
306 -2.347069 11 C py 102 -2.171805 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979286D-01
MO Center= -8.2D-01, 5.2D-01, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.903823 2 N s 220 -5.107099 8 C pz
275 -4.464485 10 C s 307 4.223424 11 C pz
372 3.967410 14 N s 103 -2.993996 4 C py
217 -2.995022 8 C s 102 -2.813307 4 C px
72 -2.617807 3 O s 160 -2.605367 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006707D-01
MO Center= -1.1D+00, -9.6D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.778744 8 C pz 489 4.286564 21 H s
162 3.991549 6 C pz 130 -3.732795 5 C s
372 3.437979 14 N s 101 -3.417012 4 C s
131 3.330916 5 C px 103 2.908324 4 C py
217 2.755225 8 C s 246 2.523612 9 O s
Vector 75 Occ=0.000000D+00 E= 2.008748D-01
MO Center= -5.9D-02, -2.2D+00, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.240848 10 C s 161 -6.914166 6 C py
459 -6.506446 18 H s 219 6.081808 8 C py
220 5.712084 8 C pz 43 4.911148 2 N s
499 -3.672534 22 H s 102 -3.559073 4 C px
103 -2.608729 4 C py 277 2.538921 10 C py
Vector 76 Occ=0.000000D+00 E= 2.097514D-01
MO Center= -5.3D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.925060 6 C pz 217 6.682814 8 C s
131 4.537368 5 C px 459 -4.536686 18 H s
275 -3.986743 10 C s 306 -3.699275 11 C py
159 3.577893 6 C s 336 -2.942016 12 C pz
489 2.790200 21 H s 307 2.748900 11 C pz
Vector 77 Occ=0.000000D+00 E= 2.148565D-01
MO Center= -4.8D-01, -2.0D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.509248 10 C s 372 -6.849861 14 N s
307 -6.567660 11 C pz 220 4.801272 8 C pz
161 4.772746 6 C py 479 -4.704147 20 H s
132 4.145344 5 C py 401 4.092220 15 O s
104 -3.787908 4 C pz 101 -3.740810 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196365D-01
MO Center= -3.7D-02, 7.6D-02, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.958761 10 C s 401 -4.840175 15 O s
372 3.941806 14 N s 334 -3.383737 12 C px
499 -3.319259 22 H s 132 3.191308 5 C py
102 3.057894 4 C px 305 2.913317 11 C px
374 2.712794 14 N py 162 2.469145 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.210788D-01
MO Center= -5.5D-01, -5.8D-01, 4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -6.852395 14 N s 43 6.818228 2 N s
307 -6.586833 11 C pz 104 -6.352288 4 C pz
160 5.532550 6 C px 219 5.529619 8 C py
220 4.704159 8 C pz 275 3.683038 10 C s
479 3.620187 20 H s 336 3.290719 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286927D-01
MO Center= 3.2D-01, -7.9D-01, 5.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.898962 8 C py 275 10.605001 10 C s
217 -9.681577 8 C s 131 -7.692791 5 C px
335 7.569746 12 C py 103 -6.640416 4 C py
162 -6.544373 6 C pz 305 6.431905 11 C px
352 -5.410417 13 H s 133 -5.299992 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336727D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.108379 10 C s 217 8.040204 8 C s
132 7.388536 5 C py 220 6.801410 8 C pz
131 6.199598 5 C px 104 -6.061895 4 C pz
219 -5.839364 8 C py 130 -5.442527 5 C s
159 5.117838 6 C s 305 -5.087217 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395789D-01
MO Center= 2.3D-01, 3.0D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.534017 2 N s 220 6.034753 8 C pz
102 -5.898614 4 C px 131 5.573489 5 C px
161 4.102913 6 C py 72 -3.879633 3 O s
101 -3.788067 4 C s 14 -3.606365 1 O s
104 -3.611507 4 C pz 218 3.462941 8 C px
Vector 83 Occ=0.000000D+00 E= 2.414184D-01
MO Center= 6.9D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.479583 12 C py 352 -8.305821 13 H s
43 6.168864 2 N s 218 5.414354 8 C px
275 -3.714187 10 C s 499 3.619459 22 H s
161 3.429570 6 C py 306 -3.371040 11 C py
334 3.260841 12 C px 305 -3.101157 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443103D-01
MO Center= -1.0D-01, -1.1D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.667235 10 C s 449 6.523382 17 H s
459 -5.852278 18 H s 217 -5.422226 8 C s
161 -4.885282 6 C py 103 -4.355633 4 C py
133 -4.126796 5 C pz 306 4.083928 11 C py
132 3.949204 5 C py 131 -3.827835 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517374D-01
MO Center= -7.5D-01, -7.8D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.916565 6 C pz 160 6.707799 6 C px
130 -6.153664 5 C s 335 -5.438800 12 C py
430 5.139604 16 O s 103 5.075147 4 C py
218 -4.500440 8 C px 219 -4.342725 8 C py
217 4.306245 8 C s 352 4.058068 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524755D-01
MO Center= 1.3D-01, -1.8D+00, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.854467 5 C pz 449 -10.068962 17 H s
459 8.748367 18 H s 43 6.758177 2 N s
161 6.688017 6 C py 131 6.491459 5 C px
104 -6.075507 4 C pz 275 5.592154 10 C s
220 3.412049 8 C pz 160 2.994133 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587353D-01
MO Center= 7.7D-02, -3.6D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.605129 6 C pz 131 10.529158 5 C px
220 9.492957 8 C pz 217 8.852724 8 C s
159 6.644316 6 C s 130 -6.539444 5 C s
104 -6.055700 4 C pz 101 -5.979434 4 C s
459 -5.956795 18 H s 103 5.922599 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678015D-01
MO Center= -3.5D-01, 6.5D-02, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.283938 5 C px 305 -9.438728 11 C px
162 7.525042 6 C pz 102 -7.456646 4 C px
132 6.226195 5 C py 372 -5.579216 14 N s
217 5.286844 8 C s 101 -4.567921 4 C s
219 -4.573701 8 C py 130 -4.389578 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682765D-01
MO Center= -4.1D-01, -8.8D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.642500 14 N s 160 7.969385 6 C px
162 7.229446 6 C pz 218 -6.189560 8 C px
130 -6.054394 5 C s 430 -5.676837 16 O s
489 -5.701669 21 H s 459 5.123410 18 H s
217 5.035001 8 C s 161 4.724408 6 C py
Vector 90 Occ=0.000000D+00 E= 2.774983D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.711560 6 C pz 131 7.852826 5 C px
336 -7.752158 12 C pz 217 6.028256 8 C s
219 -4.838526 8 C py 307 4.605096 11 C pz
132 4.478690 5 C py 102 -4.159959 4 C px
103 4.005606 4 C py 352 -4.001962 13 H s
Vector 91 Occ=0.000000D+00 E= 2.828165D-01
MO Center= 2.5D-01, -9.9D-01, -8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.873865 5 C py 14 6.731718 1 O s
336 -5.972637 12 C pz 45 5.919955 2 N py
334 -5.838329 12 C px 46 -5.351597 2 N pz
162 5.320741 6 C pz 218 -5.039137 8 C px
160 4.707550 6 C px 72 -4.621995 3 O s
Vector 92 Occ=0.000000D+00 E= 2.854882D-01
MO Center= -3.2D-01, -3.3D-02, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.218788 14 N s 220 -9.596105 8 C pz
307 8.898563 11 C pz 159 -4.801550 6 C s
45 -4.496388 2 N py 72 4.441119 3 O s
132 -4.418478 5 C py 401 -3.920692 15 O s
217 -3.844993 8 C s 131 -3.754593 5 C px
Vector 93 Occ=0.000000D+00 E= 2.867645D-01
MO Center= 2.1D-01, -1.8D-02, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.563231 5 C px 217 21.535919 8 C s
220 20.804754 8 C pz 132 18.784694 5 C py
104 -18.596958 4 C pz 162 18.073083 6 C pz
307 -18.037330 11 C pz 160 17.711385 6 C px
130 -15.752468 5 C s 101 -15.566922 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912913D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.096088 2 N s 102 -8.968839 4 C px
219 8.279337 8 C py 161 -8.220094 6 C py
372 6.698250 14 N s 306 -5.848961 11 C py
103 -5.720754 4 C py 14 -5.469082 1 O s
459 -5.191126 18 H s 335 5.144386 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957788D-01
MO Center= -2.0D-01, 8.2D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.828500 11 C pz 103 -10.690443 4 C py
161 -8.422395 6 C py 220 -7.981213 8 C pz
372 7.749892 14 N s 219 7.509909 8 C py
217 -7.343639 8 C s 45 6.866078 2 N py
72 -6.806077 3 O s 104 5.800625 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026542D-01
MO Center= 1.3D-02, -4.4D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.931811 2 N s 220 -10.116291 8 C pz
219 -9.240511 8 C py 102 -8.844138 4 C px
372 -8.887123 14 N s 306 7.759278 11 C py
275 -7.566647 10 C s 104 -6.985687 4 C pz
14 -6.728495 1 O s 307 -6.549058 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071096D-01
MO Center= -2.4D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.689984 5 C px 372 13.423529 14 N s
307 11.873360 11 C pz 162 10.844887 6 C pz
336 -8.265588 12 C pz 219 -8.210663 8 C py
130 -8.103088 5 C s 217 7.939930 8 C s
101 -6.644163 4 C s 43 6.601111 2 N s
Vector 98 Occ=0.000000D+00 E= 3.143897D-01
MO Center= 4.9D-01, -4.6D-01, -8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.285843 8 C py 307 6.713125 11 C pz
372 6.442702 14 N s 161 -5.898623 6 C py
217 -5.642961 8 C s 131 -5.409833 5 C px
306 -4.990729 11 C py 103 -4.667365 4 C py
159 -4.544418 6 C s 275 4.564606 10 C s
Vector 99 Occ=0.000000D+00 E= 3.247346D-01
MO Center= 2.9D-01, 5.9D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.015509 2 N s 104 -5.955273 4 C pz
220 5.905925 8 C pz 372 -5.544891 14 N s
102 -4.690941 4 C px 162 4.521632 6 C pz
307 -4.486691 11 C pz 459 -3.981618 18 H s
97 -3.737620 4 C s 130 -3.354630 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305094D-01
MO Center= -5.0D-01, -5.3D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.633045 10 C s 219 10.814579 8 C py
162 -7.556610 6 C pz 43 -7.272680 2 N s
336 7.236661 12 C pz 307 -6.716608 11 C pz
217 -6.233051 8 C s 160 -5.943284 6 C px
130 5.666722 5 C s 220 5.435438 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.348927D-01
MO Center= 1.6D-01, -5.8D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.836732 8 C s 219 -18.110426 8 C py
103 15.045096 4 C py 162 13.562303 6 C pz
43 -13.426792 2 N s 131 12.333118 5 C px
160 12.034850 6 C px 130 -11.166152 5 C s
372 10.691741 14 N s 220 10.437237 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.406288D-01
MO Center= 3.8D-01, 3.6D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.239442 8 C s 104 10.188162 4 C pz
131 -9.962979 5 C px 372 9.459830 14 N s
162 -8.911370 6 C pz 219 8.601183 8 C py
220 -7.980548 8 C pz 307 7.903849 11 C pz
132 -7.215113 5 C py 160 -6.948554 6 C px
Vector 103 Occ=0.000000D+00 E= 3.456031D-01
MO Center= -5.2D-01, -5.7D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.587697 14 N s 43 7.221491 2 N s
401 -5.634168 15 O s 307 5.158605 11 C pz
304 -3.766241 11 C s 306 -3.690454 11 C py
213 -3.542986 8 C s 374 3.454302 14 N py
159 -3.367576 6 C s 102 -3.132879 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533842D-01
MO Center= -4.1D-01, -3.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.490381 10 C s 220 8.798593 8 C pz
307 -8.224601 11 C pz 104 -7.521077 4 C pz
43 6.437698 2 N s 336 5.618198 12 C pz
133 4.289930 5 C pz 306 3.784754 11 C py
271 3.734362 10 C s 305 -3.505534 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621172D-01
MO Center= -1.1D-01, -3.7D-02, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.730568 8 C pz 275 12.954147 10 C s
131 11.218106 5 C px 307 -11.095632 11 C pz
132 10.188294 5 C py 101 -9.579696 4 C s
162 9.053372 6 C pz 130 -8.933207 5 C s
160 8.936893 6 C px 217 8.011842 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687750D-01
MO Center= -1.7D-01, -1.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.952037 5 C px 217 9.272606 8 C s
372 -6.957366 14 N s 132 6.432591 5 C py
162 6.301225 6 C pz 220 6.266973 8 C pz
101 -6.042186 4 C s 305 -5.931669 11 C px
103 5.828335 4 C py 307 -5.761660 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.724186D-01
MO Center= -2.2D-01, 1.1D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.544753 14 N s 14 -4.058566 1 O s
46 4.021634 2 N pz 336 3.848584 12 C pz
133 3.698875 5 C pz 45 -3.633179 2 N py
104 -3.469408 4 C pz 307 3.453908 11 C pz
132 -3.206192 5 C py 72 3.184677 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792616D-01
MO Center= 2.1D-01, 5.5D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.207903 12 C pz 131 -8.124011 5 C px
217 -7.530498 8 C s 103 -6.364914 4 C py
334 5.991630 12 C px 220 -5.592020 8 C pz
101 5.543829 4 C s 219 5.007086 8 C py
130 4.977407 5 C s 374 4.891523 14 N py
Vector 109 Occ=0.000000D+00 E= 3.811583D-01
MO Center= 5.6D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.562058 5 C px 220 13.558382 8 C pz
217 11.430150 8 C s 132 9.770368 5 C py
162 9.798553 6 C pz 104 -8.732140 4 C pz
306 -8.625231 11 C py 161 -8.001726 6 C py
160 7.943342 6 C px 101 -7.593592 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851948D-01
MO Center= -5.1D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.917632 5 C px 220 9.551216 8 C pz
130 -9.222376 5 C s 162 8.851769 6 C pz
217 8.608409 8 C s 336 -8.457786 12 C pz
160 8.231328 6 C px 275 -8.179361 10 C s
218 -8.019992 8 C px 101 -7.470503 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921729D-01
MO Center= 1.2D-02, -3.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.343123 10 C s 219 7.670953 8 C py
217 -7.578175 8 C s 132 -6.809773 5 C py
305 5.680080 11 C px 159 -4.322760 6 C s
307 4.307528 11 C pz 162 -4.206802 6 C pz
459 3.885875 18 H s 131 -3.800135 5 C px
Vector 112 Occ=0.000000D+00 E= 3.941024D-01
MO Center= 2.1D-01, 5.3D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.844334 6 C py 130 8.156343 5 C s
220 -8.020847 8 C pz 219 7.923449 8 C py
104 7.133651 4 C pz 101 6.556778 4 C s
307 5.648698 11 C pz 43 -5.262583 2 N s
162 -5.244566 6 C pz 372 -5.030810 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968583D-01
MO Center= 2.2D-01, 3.8D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.919653 10 C s 220 9.661857 8 C pz
219 8.763985 8 C py 132 5.403034 5 C py
307 -4.654992 11 C pz 335 4.655462 12 C py
306 -4.280013 11 C py 130 -4.074248 5 C s
162 3.826695 6 C pz 305 3.724261 11 C px
Vector 114 Occ=0.000000D+00 E= 4.015727D-01
MO Center= -2.0D-01, -1.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.760047 10 C s 220 10.000928 8 C pz
218 -9.063654 8 C px 335 -9.050868 12 C py
161 -8.319133 6 C py 162 7.724459 6 C pz
334 -7.703182 12 C px 130 -7.590821 5 C s
352 7.193694 13 H s 305 7.087996 11 C px
Vector 115 Occ=0.000000D+00 E= 4.161965D-01
MO Center= -6.5D-01, -2.7D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.663608 11 C pz 220 15.564186 8 C pz
103 12.460391 4 C py 217 11.568317 8 C s
372 -10.059312 14 N s 130 -9.883312 5 C s
104 -9.346425 4 C pz 162 9.380416 6 C pz
101 -8.917537 4 C s 160 8.565607 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180701D-01
MO Center= 2.3D-01, 1.2D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.286666 10 C s 335 5.392312 12 C py
336 -5.082764 12 C pz 104 4.994094 4 C pz
133 -4.866233 5 C pz 305 4.655322 11 C px
352 -4.130802 13 H s 271 3.612923 10 C s
126 -3.263635 5 C s 449 3.215311 17 H s
Vector 117 Occ=0.000000D+00 E= 4.226894D-01
MO Center= -2.0D-01, -4.3D-01, 8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.619516 6 C py 217 -7.052109 8 C s
459 7.004440 18 H s 307 -6.864925 11 C pz
45 6.007539 2 N py 14 5.853875 1 O s
305 5.647636 11 C px 306 5.315187 11 C py
103 -5.164915 4 C py 46 -4.747692 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.240054D-01
MO Center= -8.8D-01, -8.0D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.427761 6 C py 220 7.746575 8 C pz
307 -7.188656 11 C pz 103 6.981618 4 C py
459 6.543716 18 H s 372 -5.539593 14 N s
217 5.125278 8 C s 131 4.903146 5 C px
133 4.612921 5 C pz 335 -4.556034 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336306D-01
MO Center= -2.6D-01, -1.9D-01, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.537574 14 N py 217 7.661709 8 C s
104 -6.985805 4 C pz 131 6.401461 5 C px
219 -6.392140 8 C py 306 -6.251487 11 C py
133 6.183057 5 C pz 401 -6.111224 15 O s
430 6.117096 16 O s 449 -4.518752 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386650D-01
MO Center= 2.6D-01, -3.3D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.054995 5 C py 220 8.058206 8 C pz
449 6.176730 17 H s 217 6.092920 8 C s
162 5.980464 6 C pz 336 -5.576696 12 C pz
161 -5.348715 6 C py 160 5.209039 6 C px
126 -4.998079 5 C s 102 4.820002 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430158D-01
MO Center= -2.5D-01, 3.6D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.995476 12 C py 306 -8.264600 11 C py
219 7.996799 8 C py 46 -5.635788 2 N pz
72 -4.281534 3 O s 45 4.173599 2 N py
329 4.129590 12 C s 275 4.094872 10 C s
104 4.010855 4 C pz 14 3.711996 1 O s
Vector 122 Occ=0.000000D+00 E= 4.455168D-01
MO Center= -9.4D-02, 1.1D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.596178 6 C pz 132 10.406643 5 C py
131 8.941847 5 C px 219 -8.376390 8 C py
217 7.791417 8 C s 220 7.672101 8 C pz
130 -6.355119 5 C s 101 -5.917630 4 C s
305 -5.922360 11 C px 160 5.865415 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512453D-01
MO Center= -4.9D-02, -3.6D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.413561 4 C pz 220 -8.779345 8 C pz
219 7.273098 8 C py 372 -7.223144 14 N s
133 -7.134002 5 C pz 374 6.844591 14 N py
336 -6.483622 12 C pz 335 5.619066 12 C py
306 -5.381060 11 C py 430 5.361513 16 O s
Vector 124 Occ=0.000000D+00 E= 4.527361D-01
MO Center= -1.1D+00, -1.5D-01, -6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.579104 10 C s 218 9.224146 8 C px
220 -7.488714 8 C pz 160 -7.025357 6 C px
375 5.673843 14 N pz 305 -5.379487 11 C px
130 5.041183 5 C s 372 -4.843083 14 N s
430 4.501528 16 O s 307 -4.414905 11 C pz
Vector 125 Occ=0.000000D+00 E= 4.582872D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.868065 8 C pz 307 -9.537921 11 C pz
217 7.471160 8 C s 159 7.019639 6 C s
188 -4.948303 7 O s 131 4.733374 5 C px
213 4.149284 8 C s 499 -4.036186 22 H s
373 -4.013666 14 N px 248 -3.990334 9 O py
Vector 126 Occ=0.000000D+00 E= 4.639055D-01
MO Center= -5.3D-01, 6.8D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.034151 8 C pz 307 -8.508582 11 C pz
43 8.214709 2 N s 14 -5.959102 1 O s
162 -5.521040 6 C pz 372 -5.251203 14 N s
102 5.067998 4 C px 104 -4.828021 4 C pz
375 4.425684 14 N pz 335 4.174408 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673526D-01
MO Center= 2.6D-01, -3.5D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.892893 8 C s 103 13.930668 4 C py
219 -12.863260 8 C py 131 12.183357 5 C px
162 10.567587 6 C pz 130 -8.849388 5 C s
220 8.705107 8 C pz 101 -7.945848 4 C s
45 -7.540906 2 N py 159 7.479886 6 C s
Vector 128 Occ=0.000000D+00 E= 4.742794D-01
MO Center= -3.4D-02, -3.6D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.403264 5 C px 43 10.283359 2 N s
162 8.601055 6 C pz 217 7.068649 8 C s
336 -7.063375 12 C pz 72 -5.950224 3 O s
133 5.381635 5 C pz 449 -5.322203 17 H s
102 -4.869173 4 C px 219 -4.822357 8 C py
Vector 129 Occ=0.000000D+00 E= 4.777556D-01
MO Center= -1.9D-01, -3.1D-02, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.039808 8 C pz 131 9.090375 5 C px
217 7.521836 8 C s 43 6.960896 2 N s
372 -6.727611 14 N s 101 -6.541234 4 C s
130 -5.780647 5 C s 103 5.305300 4 C py
375 -5.312444 14 N pz 132 5.151191 5 C py
Vector 130 Occ=0.000000D+00 E= 4.815677D-01
MO Center= 9.9D-02, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.413743 8 C pz 104 11.417536 4 C pz
131 -9.526133 5 C px 372 -9.482395 14 N s
307 8.863979 11 C pz 217 -7.873461 8 C s
130 6.773747 5 C s 162 -6.632675 6 C pz
132 -6.596256 5 C py 160 -6.531889 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866458D-01
MO Center= -1.0D-01, -1.3D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.256563 14 N s 43 7.853891 2 N s
430 -5.998081 16 O s 220 -5.742186 8 C pz
161 5.676562 6 C py 307 5.372024 11 C pz
459 4.343293 18 H s 219 -4.145780 8 C py
218 -3.993682 8 C px 335 3.974350 12 C py
Vector 132 Occ=0.000000D+00 E= 4.927428D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.858793 6 C px 131 14.679708 5 C px
217 13.511707 8 C s 220 12.130278 8 C pz
132 11.850884 5 C py 101 -10.366563 4 C s
133 9.613576 5 C pz 130 -9.428823 5 C s
162 9.409241 6 C pz 334 -9.447263 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993416D-01
MO Center= -7.2D-01, -2.5D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.577365 14 N s 220 -7.841267 8 C pz
162 -7.770515 6 C pz 218 7.760093 8 C px
188 7.230664 7 O s 217 -6.944551 8 C s
307 6.476676 11 C pz 401 -6.399659 15 O s
430 -6.217683 16 O s 160 -5.823976 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043074D-01
MO Center= 1.9D-02, 6.6D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.956536 14 N s 43 12.900768 2 N s
103 -8.479576 4 C py 217 -8.210373 8 C s
72 -8.140505 3 O s 131 -7.409393 5 C px
160 -7.305809 6 C px 430 -6.736192 16 O s
401 -5.746177 15 O s 45 5.507560 2 N py
center of mass
--------------
x = -0.11437713 y = -0.08253166 z = 0.03894010
moments of inertia (a.u.)
------------------
4215.676243154520 -833.315993356482 -1138.141968987053
-833.315993356482 4202.754078213249 -244.863745534330
-1138.141968987053 -244.863745534330 2946.773390114180
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.092845 7.898360 7.898360 -15.703874
1 0 1 0 -0.966862 9.056432 9.056432 -19.079726
1 0 0 1 -0.623024 -1.760403 -1.760403 2.897783
2 2 0 0 -83.693953 -417.574738 -417.574738 751.455523
2 1 1 0 -8.186383 -221.539910 -221.539910 434.893437
2 1 0 1 -9.496162 -290.560635 -290.560635 571.625107
2 0 2 0 -73.954630 -442.670188 -442.670188 811.385746
2 0 1 1 3.315737 -70.512585 -70.512585 144.340908
2 0 0 2 -90.498228 -752.399587 -752.399587 1414.300945
Line search:
step= 1.00 grad=-9.3D-07 hess= 4.4D-07 energy= -831.899559 mode=accept
new step= 1.00 predicted energy= -831.899559
--------
Step 36
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30951028 0.37066941 3.03109239
2 N 7.0000 1.88392275 0.97778061 2.04569896
3 O 8.0000 2.31515757 2.08324888 1.70879386
4 C 6.0000 0.82352747 0.35844775 1.24421930
5 C 6.0000 0.31016254 -0.86092253 1.64914963
6 C 6.0000 -0.91270651 -1.37458531 1.00282991
7 O 8.0000 -2.17445022 -0.95897726 1.71181945
8 C 6.0000 -0.91884545 -0.98008017 -0.42808916
9 O 8.0000 -1.63533492 -1.78379593 -1.29054997
10 C 6.0000 -0.86130033 -2.75441154 -1.99111585
11 C 6.0000 -0.37470956 0.24671224 -0.79129493
12 C 6.0000 0.43766522 1.00394853 0.06826605
13 H 1.0000 0.79223353 1.97929701 -0.20341021
14 N 7.0000 -0.60833484 0.81206019 -2.11842422
15 O 8.0000 -0.73050985 2.03496236 -2.20969676
16 O 8.0000 -0.66376123 0.05773180 -3.08982368
17 H 1.0000 0.74484865 -1.38302870 2.48502721
18 H 1.0000 -0.99250151 -2.45800085 1.08736406
19 H 1.0000 -2.12870066 -0.00002515 1.78431410
20 H 1.0000 -1.55909961 -3.32067320 -2.60720127
21 H 1.0000 -0.36460489 -3.43422796 -1.29169513
22 H 1.0000 -0.11907725 -2.27415154 -2.62875319
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.2027096493
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.7038744116 -19.0797258781 2.8977827072
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81127E-07
Largest S eigenvalue : 6.11961E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.81D-07 1.55D-06 2.25D-06 5.54D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4388.5
Time prior to 1st pass: 4388.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995592503 -1.86D+03 1.23D-06 7.24D-08 4398.2
d= 0,ls=0.0,diis 2 -831.8995592146 3.57D-08 3.09D-06 3.90D-07 4407.9
Total DFT energy = -831.899559214598
One electron energy = -3197.069913966699
Coulomb energy = 1442.077125355154
Exchange-Corr. energy = -106.109480252378
Nuclear repulsion energy = 1029.202709649325
Numeric. integr. density = 112.000025752062
Total iterative time = 19.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004230D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565186 5 C s 118 0.452640 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107794D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389598 14 N s 422 0.269232 16 O s
393 0.266004 15 O s 368 0.164107 14 N s
426 0.158371 16 O s 397 0.152506 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101824D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390588 2 N s 6 0.268067 1 O s
64 0.267037 3 O s 10 0.157454 1 O s
68 0.156026 3 O s 39 0.150551 2 N s
Vector 18 Occ=2.000000D+00 E=-9.396965D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.440070 9 O s 242 0.277517 9 O s
393 -0.179894 15 O s 422 0.157266 16 O s
Vector 19 Occ=2.000000D+00 E=-9.303999D-01
MO Center= -8.3D-01, 3.4D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.323503 16 O s 393 0.311501 15 O s
238 0.237627 9 O s 426 -0.232235 16 O s
397 0.219530 15 O s 366 0.165605 14 N py
242 0.157848 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264637D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357141 1 O s 64 -0.357872 3 O s
10 0.264252 1 O s 68 -0.264816 3 O s
37 -0.164583 2 N py
Vector 21 Occ=2.000000D+00 E=-8.710781D-01
MO Center= -1.9D+00, -8.7D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503059 7 O s 184 0.347940 7 O s
176 -0.170742 7 O s 151 0.168561 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489966D-01
MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.250998 11 C s 93 0.241476 4 C s
325 0.212320 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938294D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248371 4 C s 296 -0.242698 11 C s
372 0.158130 14 N s
Vector 24 Occ=2.000000D+00 E=-6.440102D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267257 6 C s 209 0.203430 8 C s
122 0.161326 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000580D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351252 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759242D-01
MO Center= 8.4D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286731 12 C s 364 -0.221141 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361800D-01
MO Center= 3.8D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.210980 5 C s 209 0.207096 8 C s
267 0.199323 10 C s 35 0.194717 2 N s
238 -0.163741 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008310D-01
MO Center= -4.7D-01, -4.2D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250009 6 C s 325 0.171935 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587079D-01
MO Center= 4.2D-02, 4.3D-01, -8.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218062 16 O s 422 0.200793 16 O s
364 -0.195723 14 N s 397 0.168879 15 O s
393 0.159285 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449153D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191348 1 O s 68 0.181914 3 O s
6 0.174728 1 O s 64 0.165539 3 O s
35 -0.162067 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170231D-01
MO Center= -5.7D-01, 3.0D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272312 14 N px 361 0.179209 14 N px
220 0.177294 8 C pz 369 0.172237 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087507D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228339 2 N px 38 -0.194653 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.041675D-01
MO Center= -4.3D-01, -6.4D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.143003 9 O pz 240 0.139091 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015161D-01
MO Center= 5.6D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215729 15 O s 366 0.197460 14 N py
395 -0.184707 15 O py 426 0.182505 16 O s
393 -0.179249 15 O s 425 -0.156575 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929195D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224603 1 O s 68 -0.196010 3 O s
6 0.179811 1 O s 9 0.161059 1 O pz
37 0.158106 2 N py 64 -0.155884 3 O s
38 -0.153181 2 N pz 66 -0.153390 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814933D-01
MO Center= 2.8D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188140 4 C s
Vector 37 Occ=2.000000D+00 E=-3.683036D-01
MO Center= -1.2D+00, -7.7D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212169 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551703D-01
MO Center= -5.2D-01, -1.1D+00, -3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160239 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493813D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192906 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.185755D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150639 10 C py
Vector 41 Occ=2.000000D+00 E=-3.079458D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184608 6 C py 181 0.160683 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015826D-01
MO Center= -1.9D-01, -2.7D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147259 12 C py 123 0.133909 5 C px
209 0.133417 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629742D-01
MO Center= -9.7D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166254 17 H s 125 0.154364 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441242D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242795 9 O px 243 0.213022 9 O px
235 0.167510 9 O px 268 -0.159169 10 C px
477 0.157223 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354933D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178332 7 O py 184 -0.175339 7 O s
457 0.154172 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171536D-01
MO Center= -3.4D-01, 7.0D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.145009 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020109D-01
MO Center= -5.5D-01, 6.4D-01, -2.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224410 15 O px 398 0.202637 15 O px
425 0.178091 16 O pz 423 -0.163197 16 O px
396 0.158546 15 O pz 429 0.157165 16 O pz
390 0.154840 15 O px
Vector 48 Occ=2.000000D+00 E=-1.974337D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.245207 16 O px 372 0.237488 14 N s
427 -0.224050 16 O px 394 0.208295 15 O px
398 0.191035 15 O px 307 0.181312 11 C pz
419 -0.168894 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947688D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236825 3 O px 69 0.216541 3 O px
7 -0.201025 1 O px 9 0.184901 1 O pz
11 -0.183645 1 O px 13 0.166772 1 O pz
67 -0.165710 3 O pz 61 0.162944 3 O px
71 -0.150907 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923354D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188141 3 O pz 7 0.182542 1 O px
71 0.180249 3 O pz 11 0.164559 1 O px
43 0.163841 2 N s 65 0.161722 3 O px
396 0.155281 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.794894D-01
MO Center= -7.4D-01, 2.0D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.233927 16 O py 396 0.223972 15 O pz
400 0.211608 15 O pz 428 0.210647 16 O py
420 0.163910 16 O py 392 0.154798 15 O pz
219 0.153695 8 C py
Vector 52 Occ=2.000000D+00 E=-1.752056D-01
MO Center= -1.1D+00, -5.3D-01, -6.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.173882 8 C py 396 0.174281 15 O pz
162 0.170438 6 C pz 183 0.167548 7 O pz
400 0.163104 15 O pz 187 0.157400 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715931D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261378 1 O py 67 -0.255050 3 O pz
12 0.237124 1 O py 71 -0.233990 3 O pz
4 0.182742 1 O py 131 -0.180879 5 C px
7 0.177461 1 O px 63 -0.177448 3 O pz
11 0.171593 1 O px 65 -0.163487 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441366D-01
MO Center= -1.4D+00, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.255348 7 O pz 187 0.250222 7 O pz
241 -0.198008 9 O pz 245 -0.197157 9 O pz
179 0.177870 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.308265D-01
MO Center= -1.1D-01, -5.4D-02, 9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181221 11 C px
Vector 56 Occ=2.000000D+00 E=-4.980849D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182824 8 C px 214 0.181928 8 C px
330 -0.182653 12 C px 326 -0.176122 12 C px
219 -0.151961 8 C py
Vector 57 Occ=0.000000D+00 E= 3.324136D-02
MO Center= 1.4D+00, 9.2D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280039 8 C pz 40 -0.246000 2 N px
161 0.227693 6 C py 36 -0.211361 2 N px
42 0.204017 2 N pz 38 0.174071 2 N pz
69 0.164352 3 O px 162 0.161348 6 C pz
11 0.160524 1 O px 41 0.156296 2 N py
Vector 58 Occ=0.000000D+00 E= 3.650143D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.356548 14 N px 275 0.320364 10 C s
365 0.304706 14 N px 372 -0.262473 14 N s
427 -0.238088 16 O px 398 -0.235677 15 O px
271 0.228034 10 C s 499 -0.216956 22 H s
307 -0.214911 11 C pz 423 -0.209516 16 O px
Vector 59 Occ=0.000000D+00 E= 8.280723D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312738 10 C s 479 -2.062258 20 H s
220 1.748634 8 C pz 489 -1.673788 21 H s
219 1.301762 8 C py 499 -1.289427 22 H s
161 -1.150018 6 C py 459 -1.137260 18 H s
271 0.907740 10 C s 372 -0.853155 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034752D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.813170 17 H s 133 -2.743551 5 C pz
479 -2.420141 20 H s 459 2.293015 18 H s
131 -2.177382 5 C px 275 2.020437 10 C s
102 1.806710 4 C px 161 1.808976 6 C py
217 -1.493730 8 C s 43 -1.393417 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103493D-01
MO Center= -1.3D+00, -2.8D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.017970 13 H s 161 2.796679 6 C py
459 2.397259 18 H s 335 2.353647 12 C py
479 -2.164230 20 H s 489 2.089014 21 H s
469 -1.825768 19 H s 133 -1.254073 5 C pz
449 1.184261 17 H s 131 -1.091635 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165418D-01
MO Center= -3.9D-01, -2.4D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.396287 10 C s 459 3.775486 18 H s
479 3.467989 20 H s 499 -3.421356 22 H s
219 2.954099 8 C py 335 2.934340 12 C py
352 -2.944746 13 H s 489 -2.477603 21 H s
217 -2.459240 8 C s 103 -1.966988 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281337D-01
MO Center= -4.5D-01, 5.0D-02, 3.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.173634 13 H s 335 -3.145447 12 C py
275 2.975261 10 C s 220 2.886002 8 C pz
449 2.681245 17 H s 479 2.619301 20 H s
489 -2.370002 21 H s 307 -2.276956 11 C pz
469 -1.999261 19 H s 333 -1.844762 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300037D-01
MO Center= 6.0D-01, -1.4D+00, 1.2D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.421087 17 H s 133 -5.209950 5 C pz
459 -4.788436 18 H s 352 -4.570488 13 H s
131 -4.373125 5 C px 161 -4.229328 6 C py
335 3.877190 12 C py 219 2.765256 8 C py
132 2.141267 5 C py 104 1.937699 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377317D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.539079 18 H s 499 3.286814 22 H s
489 -2.690818 21 H s 352 -2.391323 13 H s
161 2.279129 6 C py 335 1.691509 12 C py
278 1.163900 10 C pz 449 -1.080160 17 H s
334 0.907114 12 C px 131 0.847301 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415470D-01
MO Center= -2.6D-01, -8.6D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.888331 18 H s 161 3.048638 6 C py
499 2.414827 22 H s 104 -2.257558 4 C pz
489 -1.779521 21 H s 307 -1.757676 11 C pz
479 -1.568757 20 H s 219 -1.503716 8 C py
305 -1.427638 11 C px 372 -1.315311 14 N s
Vector 67 Occ=0.000000D+00 E= 1.472864D-01
MO Center= -1.1D-01, -1.9D+00, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.922590 18 H s 219 4.803756 8 C py
275 3.890533 10 C s 43 -3.833333 2 N s
217 -3.135644 8 C s 131 -3.036863 5 C px
130 3.018216 5 C s 277 2.969723 10 C py
104 2.942217 4 C pz 372 -2.923625 14 N s
Vector 68 Occ=0.000000D+00 E= 1.629858D-01
MO Center= 3.5D-01, 1.2D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.727501 2 N s 459 -4.664403 18 H s
102 -4.497692 4 C px 104 -4.250316 4 C pz
161 -3.855397 6 C py 307 -3.532602 11 C pz
449 3.516473 17 H s 489 2.867174 21 H s
372 -2.193574 14 N s 499 -2.173505 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800266D-01
MO Center= -2.5D-01, -1.8D+00, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.744915 18 H s 449 -3.444712 17 H s
160 3.384263 6 C px 131 3.161823 5 C px
133 2.275284 5 C pz 372 2.142263 14 N s
307 2.114842 11 C pz 103 2.009431 4 C py
499 -1.964223 22 H s 335 -1.861580 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812308D-01
MO Center= 5.7D-02, -8.1D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.305662 6 C py 372 -3.966473 14 N s
307 -3.539568 11 C pz 479 3.515880 20 H s
489 -3.066093 21 H s 459 2.749157 18 H s
276 2.649130 10 C px 306 2.077510 11 C py
430 2.075414 16 O s 275 1.998580 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870573D-01
MO Center= -9.2D-02, 7.4D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.101565 11 C pz 372 5.964035 14 N s
217 -4.306856 8 C s 459 -4.177648 18 H s
161 -4.047365 6 C py 103 -3.663611 4 C py
352 3.591978 13 H s 304 -3.271360 11 C s
159 -2.874406 6 C s 277 2.667851 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902292D-01
MO Center= -3.2D-01, -1.2D+00, 4.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.598423 10 C s 161 -5.606710 6 C py
220 4.950051 8 C pz 459 -4.971594 18 H s
219 3.820538 8 C py 278 2.689677 10 C pz
132 2.490618 5 C py 130 -2.472247 5 C s
306 -2.347759 11 C py 102 -2.171933 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979292D-01
MO Center= -8.2D-01, 5.2D-01, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.903705 2 N s 220 -5.111735 8 C pz
275 -4.465725 10 C s 307 4.224903 11 C pz
372 3.966292 14 N s 103 -2.995911 4 C py
217 -2.998003 8 C s 102 -2.811890 4 C px
72 -2.617813 3 O s 160 -2.606386 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006767D-01
MO Center= -1.1D+00, -1.0D+00, -9.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.657361 8 C pz 489 4.314251 21 H s
162 4.002986 6 C pz 130 -3.764566 5 C s
101 -3.430046 4 C s 372 3.445554 14 N s
131 3.287860 5 C px 103 2.962965 4 C py
217 2.801854 8 C s 246 2.535703 9 O s
Vector 75 Occ=0.000000D+00 E= 2.008726D-01
MO Center= -6.7D-02, -2.2D+00, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.194019 10 C s 161 -6.866675 6 C py
459 -6.497282 18 H s 219 6.066201 8 C py
220 5.854052 8 C pz 43 4.876234 2 N s
499 -3.687158 22 H s 102 -3.532861 4 C px
277 2.589975 10 C py 103 -2.544513 4 C py
Vector 76 Occ=0.000000D+00 E= 2.097443D-01
MO Center= -5.3D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.922185 6 C pz 217 6.679412 8 C s
131 4.534443 5 C px 459 -4.536242 18 H s
275 -3.990504 10 C s 306 -3.697442 11 C py
159 3.575991 6 C s 336 -2.939942 12 C pz
489 2.790762 21 H s 307 2.749717 11 C pz
Vector 77 Occ=0.000000D+00 E= 2.148570D-01
MO Center= -4.8D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.518197 10 C s 372 -6.846176 14 N s
307 -6.566192 11 C pz 220 4.800307 8 C pz
161 4.769228 6 C py 479 -4.702234 20 H s
132 4.147302 5 C py 401 4.088520 15 O s
104 -3.784535 4 C pz 101 -3.738664 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196387D-01
MO Center= -3.7D-02, 7.5D-02, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.960076 10 C s 401 -4.840952 15 O s
372 3.942422 14 N s 334 -3.382867 12 C px
499 -3.318678 22 H s 132 3.192367 5 C py
102 3.056356 4 C px 305 2.916768 11 C px
374 2.713838 14 N py 162 2.465835 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.210779D-01
MO Center= -5.5D-01, -5.8D-01, 4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -6.855712 14 N s 43 6.817079 2 N s
307 -6.588007 11 C pz 104 -6.351274 4 C pz
160 5.532131 6 C px 219 5.532086 8 C py
220 4.702933 8 C pz 275 3.684354 10 C s
479 3.618965 20 H s 336 3.291336 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286932D-01
MO Center= 3.2D-01, -7.9D-01, 1.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.895210 8 C py 275 10.597795 10 C s
217 -9.678663 8 C s 131 -7.687663 5 C px
335 7.565998 12 C py 103 -6.637955 4 C py
162 -6.543113 6 C pz 305 6.427382 11 C px
352 -5.408056 13 H s 133 -5.297569 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336734D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.115316 10 C s 217 8.047558 8 C s
132 7.391519 5 C py 220 6.802479 8 C pz
131 6.204343 5 C px 104 -6.066358 4 C pz
219 -5.847403 8 C py 130 -5.445928 5 C s
159 5.121308 6 C s 305 -5.092137 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395810D-01
MO Center= 2.3D-01, 3.0D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.538332 2 N s 220 6.036707 8 C pz
102 -5.899371 4 C px 131 5.580957 5 C px
161 4.106565 6 C py 72 -3.880299 3 O s
101 -3.793133 4 C s 14 -3.608491 1 O s
104 -3.617998 4 C pz 218 3.467572 8 C px
Vector 83 Occ=0.000000D+00 E= 2.414236D-01
MO Center= 7.0D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.482823 12 C py 352 -8.307601 13 H s
43 6.160875 2 N s 218 5.410855 8 C px
275 -3.709023 10 C s 499 3.618924 22 H s
161 3.426584 6 C py 306 -3.370496 11 C py
334 3.260543 12 C px 305 -3.097912 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443087D-01
MO Center= -1.0D-01, -1.1D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.667762 10 C s 449 6.527526 17 H s
459 -5.857134 18 H s 217 -5.427240 8 C s
161 -4.890762 6 C py 103 -4.357305 4 C py
133 -4.131574 5 C pz 306 4.084567 11 C py
132 3.946866 5 C py 131 -3.834419 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517400D-01
MO Center= -7.5D-01, -7.9D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.917269 6 C pz 160 6.704715 6 C px
130 -6.151976 5 C s 335 -5.437688 12 C py
430 5.138363 16 O s 103 5.075487 4 C py
218 -4.500785 8 C px 219 -4.339410 8 C py
217 4.304152 8 C s 352 4.056744 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524667D-01
MO Center= 1.3D-01, -1.8D+00, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.853221 5 C pz 449 -10.065826 17 H s
459 8.748354 18 H s 43 6.756032 2 N s
161 6.687839 6 C py 131 6.493063 5 C px
104 -6.078940 4 C pz 275 5.600060 10 C s
220 3.419276 8 C pz 160 2.999070 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587334D-01
MO Center= 7.7D-02, -3.6D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.602332 6 C pz 131 10.525737 5 C px
220 9.493293 8 C pz 217 8.850283 8 C s
159 6.643594 6 C s 130 -6.538009 5 C s
104 -6.053954 4 C pz 101 -5.977701 4 C s
459 -5.958665 18 H s 103 5.921933 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678027D-01
MO Center= -3.5D-01, 6.5D-02, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.289888 5 C px 305 -9.440919 11 C px
162 7.530563 6 C pz 102 -7.459066 4 C px
132 6.231506 5 C py 372 -5.587041 14 N s
217 5.291333 8 C s 101 -4.570721 4 C s
219 -4.574078 8 C py 130 -4.391957 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682768D-01
MO Center= -4.1D-01, -8.8D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.638191 14 N s 160 7.968487 6 C px
162 7.230755 6 C pz 218 -6.187450 8 C px
130 -6.053880 5 C s 430 -5.676170 16 O s
489 -5.702710 21 H s 459 5.123204 18 H s
217 5.034969 8 C s 161 4.723569 6 C py
Vector 90 Occ=0.000000D+00 E= 2.775063D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.716371 6 C pz 131 7.860100 5 C px
336 -7.754665 12 C pz 217 6.035204 8 C s
219 -4.843028 8 C py 307 4.598151 11 C pz
132 4.484530 5 C py 102 -4.159683 4 C px
103 4.007923 4 C py 352 -4.000980 13 H s
Vector 91 Occ=0.000000D+00 E= 2.828188D-01
MO Center= 2.5D-01, -9.9D-01, -8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.875250 5 C py 14 6.731597 1 O s
336 -5.969154 12 C pz 45 5.918364 2 N py
334 -5.843545 12 C px 46 -5.350857 2 N pz
162 5.319121 6 C pz 218 -5.043505 8 C px
160 4.711318 6 C px 72 -4.619040 3 O s
Vector 92 Occ=0.000000D+00 E= 2.854872D-01
MO Center= -3.2D-01, -3.2D-02, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.208569 14 N s 220 -9.587212 8 C pz
307 8.888763 11 C pz 159 -4.794911 6 C s
45 -4.499109 2 N py 72 4.445803 3 O s
132 -4.415518 5 C py 401 -3.918835 15 O s
217 -3.831511 8 C s 131 -3.743731 5 C px
Vector 93 Occ=0.000000D+00 E= 2.867627D-01
MO Center= 2.1D-01, -1.9D-02, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.562459 5 C px 217 21.536678 8 C s
220 20.809276 8 C pz 132 18.782776 5 C py
104 -18.595632 4 C pz 162 18.072803 6 C pz
307 -18.040694 11 C pz 160 17.711707 6 C px
130 -15.752066 5 C s 101 -15.567355 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912830D-01
MO Center= 4.6D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.105085 2 N s 102 -8.972810 4 C px
219 8.277607 8 C py 161 -8.229657 6 C py
372 6.718763 14 N s 306 -5.852009 11 C py
103 -5.729029 4 C py 14 -5.465703 1 O s
459 -5.194028 18 H s 335 5.146210 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957847D-01
MO Center= -2.0D-01, 8.3D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.827749 11 C pz 103 -10.681969 4 C py
161 -8.412440 6 C py 220 -7.982459 8 C pz
372 7.745476 14 N s 219 7.494353 8 C py
217 -7.337534 8 C s 45 6.865760 2 N py
72 -6.804229 3 O s 104 5.799497 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026547D-01
MO Center= 1.3D-02, -4.5D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.925865 2 N s 220 -10.109982 8 C pz
219 -9.234431 8 C py 372 -8.899788 14 N s
102 -8.840327 4 C px 306 7.760884 11 C py
275 -7.562726 10 C s 104 -6.986064 4 C pz
14 -6.730063 1 O s 307 -6.562988 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071136D-01
MO Center= -2.5D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.688606 5 C px 372 13.416909 14 N s
307 11.866678 11 C pz 162 10.845603 6 C pz
336 -8.262790 12 C pz 219 -8.221216 8 C py
130 -8.102764 5 C s 217 7.941144 8 C s
101 -6.643895 4 C s 43 6.604013 2 N s
Vector 98 Occ=0.000000D+00 E= 3.143881D-01
MO Center= 4.9D-01, -4.6D-01, -8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.289854 8 C py 307 6.713284 11 C pz
372 6.442269 14 N s 161 -5.902522 6 C py
217 -5.640334 8 C s 131 -5.406283 5 C px
306 -4.993931 11 C py 103 -4.668346 4 C py
275 4.568722 10 C s 159 -4.542738 6 C s
Vector 99 Occ=0.000000D+00 E= 3.247290D-01
MO Center= 2.9D-01, 5.8D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.017047 2 N s 104 -5.952896 4 C pz
220 5.905963 8 C pz 372 -5.539838 14 N s
102 -4.692336 4 C px 162 4.517613 6 C pz
307 -4.484134 11 C pz 459 -3.983010 18 H s
97 -3.737790 4 C s 130 -3.352010 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305055D-01
MO Center= -5.0D-01, -5.3D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.632464 10 C s 219 10.813988 8 C py
162 -7.553833 6 C pz 43 -7.279193 2 N s
336 7.233432 12 C pz 307 -6.712633 11 C pz
217 -6.228960 8 C s 160 -5.941166 6 C px
130 5.664884 5 C s 220 5.436212 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.348907D-01
MO Center= 1.6D-01, -5.8D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.840751 8 C s 219 -18.113529 8 C py
103 15.045983 4 C py 162 13.565631 6 C pz
43 -13.427566 2 N s 131 12.336553 5 C px
160 12.038517 6 C px 130 -11.166904 5 C s
372 10.680974 14 N s 220 10.438587 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.406337D-01
MO Center= 3.8D-01, 3.6D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 10.194199 4 C pz 217 -10.233988 8 C s
131 -9.961425 5 C px 372 9.455069 14 N s
162 -8.909776 6 C pz 219 8.595988 8 C py
220 -7.984597 8 C pz 307 7.906758 11 C pz
132 -7.214445 5 C py 160 -6.946419 6 C px
Vector 103 Occ=0.000000D+00 E= 3.456099D-01
MO Center= -5.2D-01, -5.7D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.596285 14 N s 43 7.212512 2 N s
401 -5.634421 15 O s 307 5.163947 11 C pz
304 -3.765810 11 C s 306 -3.692253 11 C py
213 -3.543103 8 C s 374 3.452228 14 N py
159 -3.367506 6 C s 102 -3.127980 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533900D-01
MO Center= -4.1D-01, -3.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.490145 10 C s 220 8.799433 8 C pz
307 -8.223895 11 C pz 104 -7.520813 4 C pz
43 6.435243 2 N s 336 5.617790 12 C pz
133 4.292718 5 C pz 306 3.784573 11 C py
271 3.735532 10 C s 305 -3.507239 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621225D-01
MO Center= -1.1D-01, -3.7D-02, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.726380 8 C pz 275 12.957326 10 C s
131 11.212224 5 C px 307 -11.095235 11 C pz
132 10.185186 5 C py 101 -9.576208 4 C s
162 9.048613 6 C pz 130 -8.929201 5 C s
160 8.934010 6 C px 217 8.006924 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687748D-01
MO Center= -1.7D-01, -1.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.952561 5 C px 217 9.272091 8 C s
372 -6.952811 14 N s 132 6.433043 5 C py
162 6.302022 6 C pz 220 6.266761 8 C pz
101 -6.042351 4 C s 305 -5.929553 11 C px
103 5.827296 4 C py 307 -5.757793 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.724222D-01
MO Center= -2.2D-01, 1.1D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.549280 14 N s 14 -4.058699 1 O s
46 4.021705 2 N pz 336 3.846864 12 C pz
133 3.696787 5 C pz 45 -3.634829 2 N py
104 -3.463370 4 C pz 307 3.461400 11 C pz
132 -3.213277 5 C py 72 3.186315 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792638D-01
MO Center= 2.1D-01, 5.4D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.204845 12 C pz 131 -8.148960 5 C px
217 -7.549971 8 C s 103 -6.371665 4 C py
334 5.989036 12 C px 220 -5.605666 8 C pz
101 5.552565 4 C s 130 4.983971 5 C s
219 5.004600 8 C py 374 4.883420 14 N py
Vector 109 Occ=0.000000D+00 E= 3.811551D-01
MO Center= 5.6D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.548871 5 C px 220 13.549544 8 C pz
217 11.414949 8 C s 132 9.767859 5 C py
162 9.789747 6 C pz 104 -8.735681 4 C pz
306 -8.623667 11 C py 161 -8.004135 6 C py
160 7.939599 6 C px 101 -7.584037 4 C s
Vector 110 Occ=0.000000D+00 E= 3.851995D-01
MO Center= -5.1D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.917724 5 C px 220 9.551012 8 C pz
130 -9.220398 5 C s 162 8.850209 6 C pz
217 8.607379 8 C s 336 -8.461331 12 C pz
160 8.230689 6 C px 275 -8.177802 10 C s
218 -8.021159 8 C px 101 -7.469255 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921714D-01
MO Center= 1.3D-02, -3.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.333783 10 C s 219 7.676325 8 C py
217 -7.589088 8 C s 132 -6.822523 5 C py
305 5.676596 11 C px 159 -4.328856 6 C s
307 4.311392 11 C pz 162 -4.221616 6 C pz
459 3.890247 18 H s 131 -3.814837 5 C px
Vector 112 Occ=0.000000D+00 E= 3.941011D-01
MO Center= 2.1D-01, 5.3D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.841232 6 C py 130 8.163703 5 C s
220 -8.031955 8 C pz 219 7.921250 8 C py
104 7.133181 4 C pz 101 6.562154 4 C s
307 5.645901 11 C pz 43 -5.264759 2 N s
162 -5.250641 6 C pz 372 -5.035999 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968608D-01
MO Center= 2.2D-01, 3.8D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.912314 10 C s 220 9.666755 8 C pz
219 8.759778 8 C py 132 5.404616 5 C py
307 -4.658864 11 C pz 335 4.656181 12 C py
306 -4.280658 11 C py 130 -4.076228 5 C s
162 3.828669 6 C pz 305 3.720629 11 C px
Vector 114 Occ=0.000000D+00 E= 4.015857D-01
MO Center= -2.0D-01, -1.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.768101 10 C s 220 9.995181 8 C pz
218 -9.064288 8 C px 335 -9.050327 12 C py
161 -8.321666 6 C py 162 7.721670 6 C pz
334 -7.702329 12 C px 130 -7.586706 5 C s
352 7.193014 13 H s 305 7.091473 11 C px
Vector 115 Occ=0.000000D+00 E= 4.161986D-01
MO Center= -6.5D-01, -2.7D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.665824 11 C pz 220 15.568139 8 C pz
103 12.460325 4 C py 217 11.570388 8 C s
372 -10.060293 14 N s 130 -9.882942 5 C s
104 -9.340921 4 C pz 162 9.379896 6 C pz
101 -8.917761 4 C s 160 8.569726 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180699D-01
MO Center= 2.3D-01, 1.2D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.283787 10 C s 335 5.393705 12 C py
336 -5.088999 12 C pz 104 5.008052 4 C pz
133 -4.871735 5 C pz 305 4.661193 11 C px
352 -4.128958 13 H s 271 3.608381 10 C s
126 -3.263859 5 C s 449 3.218013 17 H s
Vector 117 Occ=0.000000D+00 E= 4.226846D-01
MO Center= -2.0D-01, -4.3D-01, 8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.581969 6 C py 217 -7.069972 8 C s
459 6.979448 18 H s 307 -6.834961 11 C pz
45 6.023483 2 N py 14 5.863379 1 O s
305 5.650922 11 C px 306 5.312048 11 C py
103 -5.191021 4 C py 46 -4.749594 2 N pz
Vector 118 Occ=0.000000D+00 E= 4.240086D-01
MO Center= -8.8D-01, -8.0D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.466057 6 C py 220 7.755358 8 C pz
307 -7.215827 11 C pz 103 6.965819 4 C py
459 6.570993 18 H s 372 -5.547299 14 N s
217 5.101157 8 C s 131 4.891318 5 C px
133 4.610171 5 C pz 335 -4.552765 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336309D-01
MO Center= -2.6D-01, -1.9D-01, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.537815 14 N py 217 7.652243 8 C s
104 -6.984503 4 C pz 131 6.397283 5 C px
219 -6.388467 8 C py 306 -6.247112 11 C py
133 6.186170 5 C pz 401 -6.110142 15 O s
430 6.116972 16 O s 449 -4.522367 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386619D-01
MO Center= 2.6D-01, -3.3D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.053889 5 C py 220 8.061840 8 C pz
449 6.171839 17 H s 217 6.100351 8 C s
162 5.983361 6 C pz 336 -5.574183 12 C pz
161 -5.342324 6 C py 160 5.210805 6 C px
126 -4.995325 5 C s 102 4.819455 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430197D-01
MO Center= -2.5D-01, 3.6D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.992382 12 C py 306 -8.261130 11 C py
219 8.000729 8 C py 46 -5.632109 2 N pz
72 -4.280364 3 O s 45 4.173324 2 N py
329 4.126267 12 C s 275 4.100404 10 C s
104 4.012706 4 C pz 14 3.711219 1 O s
Vector 122 Occ=0.000000D+00 E= 4.455201D-01
MO Center= -9.4D-02, 1.1D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.598025 6 C pz 132 10.405218 5 C py
131 8.942646 5 C px 219 -8.368765 8 C py
217 7.795932 8 C s 220 7.667477 8 C pz
130 -6.353724 5 C s 101 -5.917834 4 C s
305 -5.920515 11 C px 160 5.864759 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512458D-01
MO Center= -4.7D-02, -3.6D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.418051 4 C pz 220 -8.765312 8 C pz
219 7.288319 8 C py 372 -7.213424 14 N s
133 -7.131983 5 C pz 374 6.847027 14 N py
336 -6.497798 12 C pz 335 5.619648 12 C py
306 -5.396757 11 C py 430 5.352143 16 O s
Vector 124 Occ=0.000000D+00 E= 4.527475D-01
MO Center= -1.1D+00, -1.5D-01, -6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.587886 10 C s 218 9.224842 8 C px
220 -7.513420 8 C pz 160 -7.038740 6 C px
375 5.674661 14 N pz 305 -5.366116 11 C px
130 5.049753 5 C s 372 -4.862822 14 N s
430 4.513339 16 O s 307 -4.407134 11 C pz
Vector 125 Occ=0.000000D+00 E= 4.582963D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.866253 8 C pz 307 -9.533390 11 C pz
217 7.472639 8 C s 159 7.018941 6 C s
188 -4.948374 7 O s 131 4.735968 5 C px
213 4.146896 8 C s 499 -4.036389 22 H s
373 -4.014048 14 N px 248 -3.991005 9 O py
Vector 126 Occ=0.000000D+00 E= 4.639106D-01
MO Center= -5.3D-01, 6.8D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.029129 8 C pz 307 -8.510575 11 C pz
43 8.213327 2 N s 14 -5.954932 1 O s
162 -5.525436 6 C pz 372 -5.256277 14 N s
102 5.070703 4 C px 104 -4.823128 4 C pz
375 4.426911 14 N pz 335 4.176092 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673508D-01
MO Center= 2.6D-01, -3.5D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.886844 8 C s 103 13.925884 4 C py
219 -12.863445 8 C py 131 12.179886 5 C px
162 10.568268 6 C pz 130 -8.844383 5 C s
220 8.691792 8 C pz 101 -7.941162 4 C s
45 -7.534911 2 N py 159 7.474740 6 C s
Vector 128 Occ=0.000000D+00 E= 4.742751D-01
MO Center= -3.3D-02, -3.6D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.409430 5 C px 43 10.294061 2 N s
162 8.600265 6 C pz 217 7.075648 8 C s
336 -7.063681 12 C pz 72 -5.953750 3 O s
133 5.387888 5 C pz 449 -5.322584 17 H s
102 -4.869073 4 C px 219 -4.819098 8 C py
Vector 129 Occ=0.000000D+00 E= 4.777665D-01
MO Center= -1.9D-01, -3.1D-02, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.048234 8 C pz 131 9.095845 5 C px
217 7.530287 8 C s 43 6.954533 2 N s
372 -6.703274 14 N s 101 -6.547793 4 C s
130 -5.790678 5 C s 103 5.312214 4 C py
375 -5.311359 14 N pz 132 5.158679 5 C py
Vector 130 Occ=0.000000D+00 E= 4.815764D-01
MO Center= 9.8D-02, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.415022 8 C pz 104 11.413928 4 C pz
131 -9.520658 5 C px 372 -9.477390 14 N s
307 8.874236 11 C pz 217 -7.875706 8 C s
130 6.772329 5 C s 162 -6.631280 6 C pz
132 -6.592381 5 C py 160 -6.529287 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866449D-01
MO Center= -1.0D-01, -1.3D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.264218 14 N s 43 7.844062 2 N s
430 -5.995825 16 O s 220 -5.741795 8 C pz
161 5.677628 6 C py 307 5.364342 11 C pz
459 4.340685 18 H s 219 -4.148318 8 C py
218 -3.999559 8 C px 335 3.973887 12 C py
Vector 132 Occ=0.000000D+00 E= 4.927385D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.858006 6 C px 131 14.672032 5 C px
217 13.506860 8 C s 220 12.125042 8 C pz
132 11.847396 5 C py 101 -10.363037 4 C s
133 9.610675 5 C pz 130 -9.425704 5 C s
162 9.403722 6 C pz 334 -9.446280 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993470D-01
MO Center= -7.2D-01, -2.4D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.595848 14 N s 220 -7.843185 8 C pz
162 -7.770418 6 C pz 218 7.757115 8 C px
188 7.229818 7 O s 217 -6.947789 8 C s
307 6.480066 11 C pz 401 -6.406626 15 O s
430 -6.225077 16 O s 160 -5.823261 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043116D-01
MO Center= 1.9D-02, 6.2D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.935997 14 N s 43 12.899055 2 N s
103 -8.474713 4 C py 217 -8.200564 8 C s
72 -8.141868 3 O s 131 -7.400791 5 C px
160 -7.298306 6 C px 430 -6.729788 16 O s
401 -5.735602 15 O s 45 5.510237 2 N py
center of mass
--------------
x = -0.11437713 y = -0.08253166 z = 0.03894010
moments of inertia (a.u.)
------------------
4215.676243154520 -833.315993356482 -1138.141968987053
-833.315993356482 4202.754078213249 -244.863745534330
-1138.141968987053 -244.863745534330 2946.773390114180
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.091564 7.897719 7.897719 -15.703874
1 0 1 0 -0.965013 9.057357 9.057357 -19.079726
1 0 0 1 -0.624746 -1.761264 -1.761264 2.897783
2 2 0 0 -83.691395 -417.573459 -417.573459 751.455523
2 1 1 0 -8.183830 -221.538634 -221.538634 434.893437
2 1 0 1 -9.497728 -290.561418 -290.561418 571.625107
2 0 2 0 -73.949894 -442.667820 -442.667820 811.385746
2 0 1 1 3.314267 -70.513320 -70.513320 144.340908
2 0 0 2 -90.511137 -752.406041 -752.406041 1414.300945
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364342 0.700464 5.727934 -0.000019 0.000027 -0.000041
2 N 3.560098 1.847737 3.865810 0.000020 -0.000067 0.000042
3 O 4.375013 3.936770 3.229152 0.000005 0.000026 -0.000005
4 C 1.556241 0.677368 2.351234 -0.000051 -0.000033 0.000006
5 C 0.586122 -1.626908 3.116441 0.000011 0.000011 -0.000010
6 C -1.724765 -2.597590 1.895074 0.000050 0.000007 0.000011
7 O -4.109115 -1.812204 3.234870 -0.000016 0.000020 -0.000008
8 C -1.736366 -1.852083 -0.808971 0.000002 0.000014 0.000041
9 O -3.090335 -3.370886 -2.438786 -0.000016 -0.000027 -0.000014
10 C -1.627622 -5.205083 -3.762663 -0.000019 -0.000013 0.000005
11 C -0.708098 0.466219 -1.495331 0.000024 -0.000014 0.000006
12 C 0.827067 1.897188 0.129004 0.000015 0.000003 0.000017
13 H 1.497104 3.740329 -0.384390 -0.000009 -0.000001 0.000011
14 N -1.149586 1.534571 -4.003241 0.000019 0.000194 0.000120
15 O -1.380463 3.845521 -4.175721 -0.000001 -0.000064 -0.000005
16 O -1.254327 0.109097 -5.838920 -0.000010 -0.000104 -0.000146
17 H 1.407560 -2.613545 4.696021 -0.000027 0.000025 -0.000018
18 H -1.875556 -4.644948 2.054820 0.000004 0.000004 -0.000001
19 H -4.022661 -0.000048 3.371865 0.000003 -0.000015 0.000007
20 H -2.946271 -6.275162 -4.926896 -0.000007 0.000001 -0.000016
21 H -0.689003 -6.489750 -2.440950 0.000003 -0.000005 0.000004
22 H -0.225023 -4.297523 -4.967623 0.000021 0.000011 -0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 17.18 |
----------------------------------------
| WALL | 0.01 | 19.99 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 36 -831.89955921 -4.7D-07 0.00018 0.00002 0.00251 0.00672 4639.6
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 1.23317 -0.00005
2 Stretch 2 3 1.23350 0.00003
3 Stretch 2 4 1.46642 -0.00000
4 Stretch 4 5 1.38361 -0.00004
5 Stretch 4 12 1.39586 -0.00002
6 Stretch 5 6 1.47546 -0.00003
7 Stretch 5 17 1.07714 -0.00004
8 Stretch 6 7 1.50579 0.00001
9 Stretch 6 8 1.48432 -0.00001
10 Stretch 6 18 1.08963 -0.00000
11 Stretch 7 19 0.96278 -0.00001
12 Stretch 8 9 1.37955 0.00005
13 Stretch 8 11 1.39033 0.00001
14 Stretch 9 10 1.42549 0.00001
15 Stretch 10 20 1.08956 0.00001
16 Stretch 10 21 1.09455 0.00001
17 Stretch 10 22 1.09001 0.00002
18 Stretch 11 12 1.40435 -0.00001
19 Stretch 11 14 1.46133 0.00004
20 Stretch 12 13 1.07277 -0.00001
21 Stretch 14 15 1.23237 -0.00006
22 Stretch 14 16 1.23114 0.00018
23 Bend 1 2 3 122.60285 0.00000
24 Bend 1 2 4 118.57910 0.00000
25 Bend 2 4 5 118.72167 -0.00001
26 Bend 2 4 12 117.71256 -0.00001
27 Bend 3 2 4 118.81804 -0.00000
28 Bend 4 5 6 119.08628 0.00001
29 Bend 4 5 17 120.30176 -0.00001
30 Bend 4 12 11 115.22666 -0.00000
31 Bend 4 12 13 122.84916 0.00000
32 Bend 5 4 12 123.47243 0.00002
33 Bend 5 6 7 113.08777 -0.00000
34 Bend 5 6 8 109.46227 0.00000
35 Bend 5 6 18 111.89215 0.00000
36 Bend 6 5 17 120.37453 -0.00001
37 Bend 6 7 19 105.69684 0.00000
38 Bend 6 8 9 116.74305 0.00001
39 Bend 6 8 11 118.99538 -0.00001
40 Bend 7 6 8 112.15299 -0.00000
41 Bend 7 6 18 100.16837 0.00000
42 Bend 8 6 18 109.80083 -0.00000
43 Bend 8 9 10 114.95598 0.00002
44 Bend 8 11 12 122.83922 -0.00002
45 Bend 8 11 14 121.06731 0.00001
46 Bend 9 8 11 123.64260 0.00000
47 Bend 9 10 20 106.49965 0.00000
48 Bend 9 10 21 110.80966 0.00000
49 Bend 9 10 22 110.93025 -0.00000
50 Bend 11 12 13 121.76453 0.00000
51 Bend 11 14 15 117.84040 0.00001
52 Bend 11 14 16 119.12556 0.00000
53 Bend 12 11 14 116.08720 0.00000
54 Bend 15 14 16 123.03140 -0.00001
55 Bend 20 10 21 109.21746 0.00000
56 Bend 20 10 22 109.53055 0.00000
57 Bend 21 10 22 109.78298 -0.00000
58 Torsion 1 2 4 5 2.15074 0.00000
59 Torsion 1 2 4 12 -174.45965 0.00000
60 Torsion 2 4 5 6 168.95127 0.00000
61 Torsion 2 4 5 17 -5.47216 0.00001
62 Torsion 2 4 12 11 167.66248 -0.00001
63 Torsion 2 4 12 13 -7.81418 -0.00001
64 Torsion 3 2 4 5 -177.87155 0.00000
65 Torsion 3 2 4 12 5.51806 0.00000
66 Torsion 4 5 6 7 -91.05658 0.00000
67 Torsion 4 5 6 8 34.77421 0.00000
68 Torsion 4 5 6 18 156.72585 0.00000
69 Torsion 4 12 11 8 8.82925 -0.00000
70 Torsion 4 12 11 14 -170.26699 -0.00000
71 Torsion 5 4 12 11 -8.77372 -0.00000
72 Torsion 5 4 12 13 175.74963 -0.00001
73 Torsion 5 6 7 19 53.62548 -0.00000
74 Torsion 5 6 8 9 154.06356 0.00000
75 Torsion 5 6 8 11 -34.62370 0.00000
76 Torsion 6 5 4 12 -14.64641 0.00000
77 Torsion 6 8 9 10 -97.14454 0.00000
78 Torsion 6 8 11 12 14.33716 -0.00000
79 Torsion 6 8 11 14 -166.61045 -0.00000
80 Torsion 7 6 5 17 83.36269 -0.00000
81 Torsion 7 6 8 9 -79.57146 0.00000
82 Torsion 7 6 8 11 91.74128 0.00000
83 Torsion 8 6 5 17 -150.80652 -0.00000
84 Torsion 8 6 7 19 -70.75040 -0.00001
85 Torsion 8 9 10 20 178.71472 0.00001
86 Torsion 8 9 10 21 60.04086 0.00000
87 Torsion 8 9 10 22 -62.16869 0.00001
88 Torsion 8 11 12 13 -175.64016 0.00000
89 Torsion 8 11 14 15 144.30731 -0.00001
90 Torsion 8 11 14 16 -36.26532 0.00000
91 Torsion 9 8 6 18 30.86540 0.00000
92 Torsion 9 8 11 12 -174.98710 -0.00000
93 Torsion 9 8 11 14 4.06529 -0.00000
94 Torsion 10 9 8 11 91.98622 0.00000
95 Torsion 11 8 6 18 -157.82186 0.00000
96 Torsion 12 4 5 17 170.93015 0.00000
97 Torsion 12 11 14 15 -36.57917 -0.00000
98 Torsion 12 11 14 16 142.84820 0.00000
99 Torsion 13 12 11 14 5.26359 -0.00000
100 Torsion 17 5 6 18 -28.85487 -0.00000
101 Torsion 18 6 7 19 172.85115 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81359E-07
Largest S eigenvalue : 6.12106E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.81D-07 1.55D-06 2.25D-06 5.54D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4430.2
Time prior to 1st pass: 4430.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995588732 -1.86D+03 9.16D-06 3.49D-06 4440.0
d= 0,ls=0.0,diis 2 -831.8995569095 1.96D-06 2.34D-05 2.14D-05 4449.7
d= 0,ls=0.0,diis 3 -831.8995401093 1.68D-05 1.71D-05 1.76D-04 4459.5
d= 0,ls=0.0,diis 4 -831.8995591901 -1.91D-05 1.34D-06 9.85D-07 4469.3
d= 0,ls=0.0,diis 5 -831.8995592906 -1.01D-07 2.20D-07 2.65D-08 4479.1
Total DFT energy = -831.899559290649
One electron energy = -3197.077122679083
Coulomb energy = 1442.080392090314
Exchange-Corr. energy = -106.109443156663
Nuclear repulsion energy = 1029.206614454783
Numeric. integr. density = 112.000025682217
Total iterative time = 48.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004215D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107880D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389617 14 N s 422 0.269278 16 O s
393 0.265926 15 O s 368 0.164128 14 N s
426 0.158398 16 O s 397 0.152456 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101778D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390588 2 N s 6 0.267906 1 O s
64 0.267207 3 O s 10 0.157341 1 O s
68 0.156145 3 O s 39 0.150546 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397768D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.440258 9 O s 242 0.277638 9 O s
393 -0.179719 15 O s 422 0.156991 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304741D-01
MO Center= -8.3D-01, 3.4D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.323511 16 O s 393 0.311695 15 O s
238 0.237345 9 O s 426 -0.232235 16 O s
397 0.219654 15 O s 366 0.165687 14 N py
242 0.157660 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264234D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357261 1 O s 64 -0.357765 3 O s
10 0.264320 1 O s 68 -0.264761 3 O s
37 -0.164567 2 N py
Vector 21 Occ=2.000000D+00 E=-8.711059D-01
MO Center= -1.9D+00, -8.7D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503080 7 O s 184 0.347940 7 O s
176 -0.170748 7 O s 151 0.168552 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489850D-01
MO Center= 9.9D-02, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251276 11 C s 93 0.241218 4 C s
325 0.212332 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938298D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248596 4 C s 296 -0.242440 11 C s
372 0.158113 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439959D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267165 6 C s 209 0.203634 8 C s
122 0.161122 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000654D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351201 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759201D-01
MO Center= 8.3D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286750 12 C s 364 -0.221070 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361677D-01
MO Center= 3.8D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.210969 5 C s 209 0.207217 8 C s
267 0.199263 10 C s 35 0.194693 2 N s
238 -0.163747 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008338D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250031 6 C s 325 0.171906 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587126D-01
MO Center= 4.0D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218176 16 O s 422 0.200897 16 O s
364 -0.195848 14 N s 397 0.169138 15 O s
393 0.159523 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449117D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191406 1 O s 68 0.182087 3 O s
6 0.174807 1 O s 64 0.165687 3 O s
35 -0.162249 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170800D-01
MO Center= -5.8D-01, 3.0D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272498 14 N px 361 0.179332 14 N px
220 0.177363 8 C pz 369 0.172338 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087127D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228286 2 N px 38 -0.194645 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.042011D-01
MO Center= -4.3D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142961 9 O pz 240 0.139018 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015433D-01
MO Center= 3.0D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215745 15 O s 366 0.197637 14 N py
395 -0.184742 15 O py 426 0.182703 16 O s
393 -0.179259 15 O s 425 -0.156749 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929080D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224921 1 O s 68 -0.196195 3 O s
6 0.180083 1 O s 9 0.161240 1 O pz
37 0.158341 2 N py 64 -0.156045 3 O s
38 -0.153286 2 N pz 66 -0.153562 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814645D-01
MO Center= 2.8D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188100 4 C s
Vector 37 Occ=2.000000D+00 E=-3.683283D-01
MO Center= -1.2D+00, -7.7D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212097 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551781D-01
MO Center= -5.2D-01, -1.2D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160467 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494070D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192909 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.185778D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150580 10 C py
Vector 41 Occ=2.000000D+00 E=-3.079418D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184605 6 C py 181 0.160593 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015764D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147041 12 C py 123 0.134099 5 C px
209 0.133414 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629380D-01
MO Center= -9.7D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166320 17 H s 125 0.154346 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441681D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242760 9 O px 243 0.212986 9 O px
235 0.167487 9 O px 268 -0.159184 10 C px
477 0.157224 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354751D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178295 7 O py 184 -0.175273 7 O s
457 0.154234 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171596D-01
MO Center= -3.4D-01, 7.1D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.145006 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020376D-01
MO Center= -5.5D-01, 6.4D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224870 15 O px 398 0.203057 15 O px
425 0.177833 16 O pz 423 -0.163672 16 O px
396 0.158674 15 O pz 429 0.156909 16 O pz
390 0.155157 15 O px
Vector 48 Occ=2.000000D+00 E=-1.974490D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244928 16 O px 372 0.237859 14 N s
427 -0.223795 16 O px 394 0.207947 15 O px
398 0.190722 15 O px 307 0.181569 11 C pz
419 -0.168702 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947442D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236839 3 O px 69 0.216557 3 O px
7 -0.201036 1 O px 9 0.184947 1 O pz
11 -0.183652 1 O px 13 0.166809 1 O pz
67 -0.165620 3 O pz 61 0.162954 3 O px
71 -0.150827 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923257D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188689 3 O pz 7 0.182770 1 O px
71 0.180761 3 O pz 11 0.164754 1 O px
43 0.164091 2 N s 65 0.162025 3 O px
396 0.154745 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795128D-01
MO Center= -7.4D-01, 1.9D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.233814 16 O py 396 0.223263 15 O pz
400 0.210944 15 O pz 428 0.210572 16 O py
420 0.163827 16 O py 219 0.154118 8 C py
392 0.154304 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.752418D-01
MO Center= -1.1D+00, -5.3D-01, -6.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.174642 15 O pz 219 -0.173194 8 C py
162 0.169600 6 C pz 183 0.166915 7 O pz
400 0.163441 15 O pz 187 0.156801 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715692D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261675 1 O py 67 -0.254747 3 O pz
12 0.237417 1 O py 71 -0.233695 3 O pz
4 0.182950 1 O py 131 -0.181194 5 C px
7 0.177865 1 O px 63 -0.177235 3 O pz
11 0.171967 1 O px 65 -0.163079 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441553D-01
MO Center= -1.4D+00, -1.1D+00, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.255521 7 O pz 187 0.250390 7 O pz
241 -0.197815 9 O pz 245 -0.196962 9 O pz
179 0.177990 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.308165D-01
MO Center= -1.1D-01, -5.4D-02, 9.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181171 11 C px
Vector 56 Occ=2.000000D+00 E=-4.979402D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182852 8 C px 214 0.181982 8 C px
330 -0.182654 12 C px 326 -0.176115 12 C px
219 -0.151943 8 C py
Vector 57 Occ=0.000000D+00 E= 3.325551D-02
MO Center= 1.4D+00, 9.2D-01, 1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280624 8 C pz 40 -0.245655 2 N px
161 0.227399 6 C py 36 -0.211056 2 N px
42 0.203687 2 N pz 38 0.173792 2 N pz
69 0.164100 3 O px 162 0.161382 6 C pz
11 0.160327 1 O px 41 0.156119 2 N py
Vector 58 Occ=0.000000D+00 E= 3.648788D-02
MO Center= -4.0D-01, 5.1D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.355847 14 N px 275 0.320423 10 C s
365 0.304123 14 N px 372 -0.262623 14 N s
427 -0.237694 16 O px 398 -0.235185 15 O px
271 0.227876 10 C s 307 -0.215511 11 C pz
499 -0.216511 22 H s 423 -0.209160 16 O px
Vector 59 Occ=0.000000D+00 E= 8.280711D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312780 10 C s 479 -2.063429 20 H s
220 1.748380 8 C pz 489 -1.673027 21 H s
219 1.301485 8 C py 499 -1.289322 22 H s
161 -1.149295 6 C py 459 -1.136948 18 H s
271 0.907868 10 C s 372 -0.853161 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034841D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.810748 17 H s 133 -2.741658 5 C pz
479 -2.420329 20 H s 459 2.292631 18 H s
131 -2.176318 5 C px 275 2.017009 10 C s
102 1.806415 4 C px 161 1.808478 6 C py
217 -1.492687 8 C s 43 -1.393122 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103478D-01
MO Center= -1.3D+00, -2.8D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.018044 13 H s 161 2.796803 6 C py
459 2.397315 18 H s 335 2.353832 12 C py
479 -2.165229 20 H s 489 2.089264 21 H s
469 -1.825674 19 H s 133 -1.255658 5 C pz
449 1.186443 17 H s 131 -1.092946 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165367D-01
MO Center= -3.9D-01, -2.4D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.397092 10 C s 459 3.776269 18 H s
479 3.467124 20 H s 499 -3.421541 22 H s
219 2.953035 8 C py 335 2.933869 12 C py
352 -2.944812 13 H s 489 -2.477031 21 H s
217 -2.458411 8 C s 103 -1.966113 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281335D-01
MO Center= -4.5D-01, 6.3D-02, 3.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.191574 13 H s 335 -3.160355 12 C py
275 2.976909 10 C s 220 2.890849 8 C pz
449 2.653366 17 H s 479 2.614332 20 H s
489 -2.363623 21 H s 307 -2.283637 11 C pz
469 -2.000650 19 H s 333 -1.848395 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300100D-01
MO Center= 6.0D-01, -1.4D+00, 1.2D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.432088 17 H s 133 -5.215706 5 C pz
459 -4.784092 18 H s 352 -4.553739 13 H s
131 -4.375930 5 C px 161 -4.224447 6 C py
335 3.864473 12 C py 219 2.763503 8 C py
132 2.146166 5 C py 104 1.938618 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377280D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.534964 18 H s 499 3.286290 22 H s
489 -2.688843 21 H s 352 -2.390635 13 H s
161 2.276559 6 C py 335 1.691339 12 C py
278 1.163778 10 C pz 449 -1.077971 17 H s
334 0.906776 12 C px 131 0.845280 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415449D-01
MO Center= -2.6D-01, -8.6D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.889115 18 H s 161 3.049478 6 C py
499 2.416465 22 H s 104 -2.256410 4 C pz
489 -1.778907 21 H s 307 -1.757127 11 C pz
479 -1.570042 20 H s 219 -1.502716 8 C py
305 -1.427670 11 C px 372 -1.315790 14 N s
Vector 67 Occ=0.000000D+00 E= 1.472853D-01
MO Center= -1.1D-01, -1.9D+00, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.926350 18 H s 219 4.802908 8 C py
275 3.888859 10 C s 43 -3.831177 2 N s
217 -3.133614 8 C s 131 -3.036050 5 C px
130 3.016450 5 C s 277 2.969938 10 C py
104 2.940301 4 C pz 372 -2.923638 14 N s
Vector 68 Occ=0.000000D+00 E= 1.629840D-01
MO Center= 3.5D-01, 1.2D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.728702 2 N s 459 -4.661260 18 H s
102 -4.497262 4 C px 104 -4.251315 4 C pz
161 -3.853310 6 C py 307 -3.533887 11 C pz
449 3.515757 17 H s 489 2.866461 21 H s
372 -2.194265 14 N s 499 -2.173413 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800394D-01
MO Center= -2.5D-01, -1.8D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.735453 18 H s 449 -3.444979 17 H s
160 3.386673 6 C px 131 3.163567 5 C px
133 2.276840 5 C pz 372 2.153355 14 N s
307 2.123506 11 C pz 103 2.009197 4 C py
499 -1.960964 22 H s 335 -1.859407 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812320D-01
MO Center= 5.8D-02, -8.1D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.305996 6 C py 372 -3.963961 14 N s
307 -3.538531 11 C pz 479 3.521164 20 H s
489 -3.071310 21 H s 459 2.756509 18 H s
276 2.653631 10 C px 306 2.077744 11 C py
430 2.075208 16 O s 275 2.006017 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870574D-01
MO Center= -9.2D-02, 7.5D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.101756 11 C pz 372 5.963607 14 N s
217 -4.306013 8 C s 459 -4.181388 18 H s
161 -4.047837 6 C py 103 -3.665555 4 C py
352 3.594819 13 H s 304 -3.273524 11 C s
159 -2.874343 6 C s 277 2.665246 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902321D-01
MO Center= -3.2D-01, -1.2D+00, 4.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.604952 10 C s 161 -5.606669 6 C py
220 4.960415 8 C pz 459 -4.971101 18 H s
219 3.821533 8 C py 278 2.688833 10 C pz
132 2.493960 5 C py 130 -2.475797 5 C s
306 -2.346463 11 C py 102 -2.171328 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979285D-01
MO Center= -8.2D-01, 5.2D-01, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.905701 2 N s 220 -5.108065 8 C pz
275 -4.453722 10 C s 307 4.225445 11 C pz
372 3.966300 14 N s 103 -2.997238 4 C py
217 -2.996794 8 C s 102 -2.816441 4 C px
72 -2.619179 3 O s 160 -2.608383 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006698D-01
MO Center= -1.1D+00, -9.8D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.719190 8 C pz 489 4.300711 21 H s
162 3.994231 6 C pz 130 -3.744338 5 C s
372 3.442976 14 N s 101 -3.420098 4 C s
131 3.310342 5 C px 103 2.931180 4 C py
217 2.773374 8 C s 246 2.529153 9 O s
Vector 75 Occ=0.000000D+00 E= 2.008812D-01
MO Center= -6.2D-02, -2.2D+00, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.227124 10 C s 161 -6.890599 6 C py
459 -6.500647 18 H s 219 6.074920 8 C py
220 5.778674 8 C pz 43 4.888289 2 N s
499 -3.682665 22 H s 102 -3.543276 4 C px
103 -2.578731 4 C py 277 2.564244 10 C py
Vector 76 Occ=0.000000D+00 E= 2.097504D-01
MO Center= -5.3D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.929594 6 C pz 217 6.687170 8 C s
131 4.542134 5 C px 459 -4.536667 18 H s
275 -3.984279 10 C s 306 -3.700980 11 C py
159 3.579323 6 C s 336 -2.944823 12 C pz
489 2.790955 21 H s 307 2.749210 11 C pz
Vector 77 Occ=0.000000D+00 E= 2.148574D-01
MO Center= -4.8D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.505129 10 C s 372 -6.847578 14 N s
307 -6.566083 11 C pz 161 4.776586 6 C py
220 4.798154 8 C pz 479 -4.706440 20 H s
132 4.143832 5 C py 401 4.090276 15 O s
104 -3.785679 4 C pz 101 -3.740075 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196376D-01
MO Center= -3.8D-02, 7.7D-02, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.954840 10 C s 401 -4.841505 15 O s
372 3.943376 14 N s 334 -3.384789 12 C px
499 -3.317607 22 H s 132 3.189902 5 C py
102 3.058558 4 C px 305 2.912999 11 C px
374 2.713462 14 N py 162 2.469215 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.210759D-01
MO Center= -5.5D-01, -5.8D-01, 4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.819396 2 N s 372 -6.849257 14 N s
307 -6.586257 11 C pz 104 -6.354299 4 C pz
160 5.535004 6 C px 219 5.526704 8 C py
220 4.707292 8 C pz 275 3.687082 10 C s
479 3.620187 20 H s 336 3.289198 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286947D-01
MO Center= 3.2D-01, -7.9D-01, -2.2D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.896827 8 C py 275 10.610096 10 C s
217 -9.676501 8 C s 131 -7.687373 5 C px
335 7.568269 12 C py 103 -6.638397 4 C py
162 -6.539418 6 C pz 305 6.432374 11 C px
352 -5.409306 13 H s 133 -5.295637 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336750D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.107488 10 C s 217 8.037082 8 C s
132 7.387427 5 C py 220 6.799096 8 C pz
131 6.195925 5 C px 104 -6.060279 4 C pz
219 -5.837715 8 C py 130 -5.439917 5 C s
159 5.115872 6 C s 305 -5.087916 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395793D-01
MO Center= 2.3D-01, 3.0D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.539122 2 N s 220 6.034020 8 C pz
102 -5.897559 4 C px 131 5.567956 5 C px
161 4.102271 6 C py 72 -3.884037 3 O s
101 -3.785953 4 C s 14 -3.605328 1 O s
104 -3.614016 4 C pz 218 3.467945 8 C px
Vector 83 Occ=0.000000D+00 E= 2.414205D-01
MO Center= 7.0D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.483342 12 C py 352 -8.309446 13 H s
43 6.154711 2 N s 218 5.412287 8 C px
275 -3.716818 10 C s 499 3.622014 22 H s
161 3.425534 6 C py 306 -3.371473 11 C py
334 3.262058 12 C px 305 -3.095621 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443110D-01
MO Center= -1.0D-01, -1.1D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.667382 10 C s 449 6.523113 17 H s
459 -5.851287 18 H s 217 -5.419095 8 C s
161 -4.885025 6 C py 103 -4.355076 4 C py
133 -4.126564 5 C pz 306 4.083066 11 C py
132 3.952654 5 C py 131 -3.828001 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517383D-01
MO Center= -7.5D-01, -7.8D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.910626 6 C pz 160 6.718262 6 C px
130 -6.154022 5 C s 335 -5.441831 12 C py
430 5.145480 16 O s 103 5.069246 4 C py
218 -4.501973 8 C px 219 -4.347534 8 C py
217 4.304976 8 C s 352 4.062913 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524774D-01
MO Center= 1.3D-01, -1.8D+00, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.855661 5 C pz 449 -10.066961 17 H s
459 8.747698 18 H s 43 6.759709 2 N s
161 6.684408 6 C py 131 6.479582 5 C px
104 -6.070493 4 C pz 275 5.578662 10 C s
220 3.400806 8 C pz 160 2.969244 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587359D-01
MO Center= 7.7D-02, -3.6D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.602719 6 C pz 131 10.532497 5 C px
220 9.491040 8 C pz 217 8.848735 8 C s
159 6.641668 6 C s 130 -6.538322 5 C s
104 -6.057174 4 C pz 101 -5.978965 4 C s
459 -5.952943 18 H s 103 5.921719 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678016D-01
MO Center= -3.5D-01, 6.4D-02, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.294923 5 C px 305 -9.432581 11 C px
162 7.550315 6 C pz 102 -7.449930 4 C px
132 6.235094 5 C py 372 -5.538604 14 N s
217 5.303219 8 C s 101 -4.582588 4 C s
219 -4.591392 8 C py 130 -4.411426 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682736D-01
MO Center= -4.1D-01, -8.8D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.664295 14 N s 160 7.960066 6 C px
162 7.202208 6 C pz 218 -6.203112 8 C px
130 -6.038768 5 C s 430 -5.676065 16 O s
489 -5.692837 21 H s 459 5.116380 18 H s
217 5.014948 8 C s 161 4.726762 6 C py
Vector 90 Occ=0.000000D+00 E= 2.775026D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.724224 6 C pz 131 7.867767 5 C px
336 -7.757766 12 C pz 217 6.043425 8 C s
219 -4.852166 8 C py 307 4.594505 11 C pz
132 4.490182 5 C py 102 -4.160788 4 C px
103 4.011369 4 C py 352 -4.000986 13 H s
Vector 91 Occ=0.000000D+00 E= 2.828157D-01
MO Center= 2.5D-01, -9.9D-01, -8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.901234 5 C py 14 6.731498 1 O s
336 -5.973165 12 C pz 45 5.924154 2 N py
334 -5.848017 12 C px 46 -5.353539 2 N pz
162 5.341678 6 C pz 218 -5.054391 8 C px
160 4.734391 6 C px 72 -4.630113 3 O s
Vector 92 Occ=0.000000D+00 E= 2.854859D-01
MO Center= -3.3D-01, -3.3D-02, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.213834 14 N s 220 -9.579564 8 C pz
307 8.890012 11 C pz 159 -4.790519 6 C s
45 -4.488632 2 N py 72 4.432472 3 O s
132 -4.397764 5 C py 401 -3.918830 15 O s
217 -3.820945 8 C s 131 -3.732086 5 C px
Vector 93 Occ=0.000000D+00 E= 2.867712D-01
MO Center= 2.1D-01, -1.9D-02, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.557290 5 C px 217 21.525162 8 C s
220 20.810942 8 C pz 132 18.767569 5 C py
104 -18.605757 4 C pz 162 18.059223 6 C pz
307 -18.055559 11 C pz 160 17.702186 6 C px
130 -15.743555 5 C s 101 -15.561087 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912976D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.096673 2 N s 102 -8.970693 4 C px
219 8.271889 8 C py 161 -8.215415 6 C py
372 6.703635 14 N s 306 -5.849658 11 C py
103 -5.712611 4 C py 14 -5.473287 1 O s
459 -5.188640 18 H s 335 5.140074 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957765D-01
MO Center= -2.0D-01, 8.2D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.826977 11 C pz 103 -10.688965 4 C py
161 -8.423015 6 C py 220 -7.973863 8 C pz
372 7.748706 14 N s 219 7.509108 8 C py
217 -7.334641 8 C s 45 6.868393 2 N py
72 -6.811355 3 O s 104 5.793518 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026594D-01
MO Center= 1.3D-02, -4.4D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.923841 2 N s 220 -10.122460 8 C pz
219 -9.234718 8 C py 372 -8.892734 14 N s
102 -8.838177 4 C px 306 7.763696 11 C py
275 -7.571497 10 C s 104 -6.976662 4 C pz
14 -6.727631 1 O s 307 -6.550465 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071128D-01
MO Center= -2.5D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.682178 5 C px 372 13.417821 14 N s
307 11.869142 11 C pz 162 10.837369 6 C pz
336 -8.259681 12 C pz 219 -8.215023 8 C py
130 -8.097019 5 C s 217 7.931778 8 C s
101 -6.639122 4 C s 43 6.603529 2 N s
Vector 98 Occ=0.000000D+00 E= 3.143972D-01
MO Center= 4.9D-01, -4.6D-01, -9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.291813 8 C py 307 6.709657 11 C pz
372 6.437627 14 N s 161 -5.900469 6 C py
217 -5.649091 8 C s 131 -5.416569 5 C px
306 -4.988414 11 C py 103 -4.673451 4 C py
159 -4.545692 6 C s 275 4.565711 10 C s
Vector 99 Occ=0.000000D+00 E= 3.247300D-01
MO Center= 2.9D-01, 5.8D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.014094 2 N s 104 -5.953884 4 C pz
220 5.902123 8 C pz 372 -5.539043 14 N s
102 -4.692005 4 C px 162 4.522253 6 C pz
307 -4.481011 11 C pz 459 -3.981288 18 H s
97 -3.737101 4 C s 130 -3.354202 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305149D-01
MO Center= -5.0D-01, -5.3D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.631266 10 C s 219 10.815697 8 C py
162 -7.559422 6 C pz 43 -7.266241 2 N s
336 7.239003 12 C pz 307 -6.720194 11 C pz
217 -6.235881 8 C s 160 -5.945523 6 C px
130 5.669188 5 C s 220 5.431933 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.348902D-01
MO Center= 1.6D-01, -5.8D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.828117 8 C s 219 -18.108514 8 C py
103 15.042834 4 C py 162 13.555997 6 C pz
43 -13.428267 2 N s 131 12.329893 5 C px
160 12.029182 6 C px 130 -11.162350 5 C s
372 10.696851 14 N s 220 10.434827 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.406273D-01
MO Center= 3.8D-01, 3.6D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 10.190550 4 C pz 217 -10.227698 8 C s
131 -9.957971 5 C px 372 9.467689 14 N s
162 -8.901938 6 C pz 219 8.589747 8 C py
220 -7.984119 8 C pz 307 7.912664 11 C pz
132 -7.211023 5 C py 160 -6.944211 6 C px
Vector 103 Occ=0.000000D+00 E= 3.456042D-01
MO Center= -5.2D-01, -5.6D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.581222 14 N s 43 7.229722 2 N s
401 -5.633818 15 O s 307 5.151213 11 C pz
304 -3.767399 11 C s 306 -3.686566 11 C py
213 -3.541321 8 C s 374 3.456090 14 N py
159 -3.368404 6 C s 102 -3.137594 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533926D-01
MO Center= -4.1D-01, -3.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.494647 10 C s 220 8.802324 8 C pz
307 -8.226471 11 C pz 104 -7.518648 4 C pz
43 6.437624 2 N s 336 5.612695 12 C pz
133 4.288121 5 C pz 306 3.788707 11 C py
271 3.737236 10 C s 305 -3.505998 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621240D-01
MO Center= -1.1D-01, -3.6D-02, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.736003 8 C pz 275 12.951495 10 C s
131 11.228772 5 C px 307 -11.091543 11 C pz
132 10.189676 5 C py 101 -9.583993 4 C s
162 9.061470 6 C pz 130 -8.939396 5 C s
160 8.940616 6 C px 217 8.016796 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687788D-01
MO Center= -1.7D-01, -1.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.943952 5 C px 217 9.263034 8 C s
372 -6.942059 14 N s 132 6.420508 5 C py
162 6.292086 6 C pz 220 6.251621 8 C pz
101 -6.034841 4 C s 305 -5.934634 11 C px
103 5.826277 4 C py 307 -5.751452 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.724175D-01
MO Center= -2.2D-01, 1.1D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.559400 14 N s 14 -4.061129 1 O s
46 4.022835 2 N pz 336 3.845137 12 C pz
133 3.698542 5 C pz 45 -3.635914 2 N py
104 -3.468606 4 C pz 307 3.460920 11 C pz
132 -3.208733 5 C py 72 3.185930 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792615D-01
MO Center= 2.1D-01, 5.5D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.208798 12 C pz 131 -8.132071 5 C px
217 -7.536786 8 C s 103 -6.365536 4 C py
334 5.994026 12 C px 220 -5.595369 8 C pz
101 5.544592 4 C s 130 4.976926 5 C s
219 5.001674 8 C py 374 4.885202 14 N py
Vector 109 Occ=0.000000D+00 E= 3.811591D-01
MO Center= 5.6D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.563613 5 C px 220 13.559288 8 C pz
217 11.425666 8 C s 132 9.769596 5 C py
162 9.799687 6 C pz 104 -8.736828 4 C pz
306 -8.624280 11 C py 161 -7.997797 6 C py
160 7.947615 6 C px 101 -7.593637 4 C s
Vector 110 Occ=0.000000D+00 E= 3.852002D-01
MO Center= -5.1D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.898812 5 C px 220 9.534689 8 C pz
130 -9.215180 5 C s 162 8.840248 6 C pz
217 8.597469 8 C s 336 -8.458946 12 C pz
160 8.223216 6 C px 275 -8.186305 10 C s
218 -8.014125 8 C px 101 -7.462077 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921656D-01
MO Center= 1.2D-02, -3.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.343065 10 C s 219 7.673928 8 C py
217 -7.580421 8 C s 132 -6.812556 5 C py
305 5.685981 11 C px 159 -4.325093 6 C s
307 4.319715 11 C pz 162 -4.208051 6 C pz
459 3.883281 18 H s 131 -3.803902 5 C px
Vector 112 Occ=0.000000D+00 E= 3.941052D-01
MO Center= 2.1D-01, 5.3D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.850303 6 C py 130 8.150034 5 C s
220 -8.014488 8 C pz 219 7.912643 8 C py
104 7.126093 4 C pz 101 6.550188 4 C s
307 5.646283 11 C pz 43 -5.259678 2 N s
162 -5.236660 6 C pz 372 -5.023534 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968555D-01
MO Center= 2.2D-01, 3.8D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.920156 10 C s 220 9.672531 8 C pz
219 8.765347 8 C py 132 5.411427 5 C py
307 -4.653563 11 C pz 335 4.647940 12 C py
306 -4.285432 11 C py 130 -4.081282 5 C s
162 3.834796 6 C pz 305 3.730057 11 C px
Vector 114 Occ=0.000000D+00 E= 4.015727D-01
MO Center= -2.0D-01, -1.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.750126 10 C s 220 9.998189 8 C pz
218 -9.062442 8 C px 335 -9.052001 12 C py
161 -8.318247 6 C py 162 7.721032 6 C pz
334 -7.703753 12 C px 130 -7.588351 5 C s
352 7.193941 13 H s 305 7.085051 11 C px
Vector 115 Occ=0.000000D+00 E= 4.161975D-01
MO Center= -6.5D-01, -2.7D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.659092 11 C pz 220 15.544814 8 C pz
103 12.447255 4 C py 217 11.548373 8 C s
372 -10.053885 14 N s 130 -9.870981 5 C s
104 -9.353982 4 C pz 162 9.371671 6 C pz
101 -8.906895 4 C s 160 8.551051 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180730D-01
MO Center= 2.2D-01, 1.1D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.303404 10 C s 335 5.384118 12 C py
336 -5.070184 12 C pz 104 4.974931 4 C pz
133 -4.860825 5 C pz 305 4.650326 11 C px
352 -4.130733 13 H s 271 3.623269 10 C s
126 -3.264071 5 C s 449 3.212323 17 H s
Vector 117 Occ=0.000000D+00 E= 4.226782D-01
MO Center= -2.0D-01, -4.3D-01, 8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.598170 6 C py 217 -7.061778 8 C s
459 6.991048 18 H s 307 -6.846694 11 C pz
45 6.019779 2 N py 14 5.855168 1 O s
305 5.640479 11 C px 306 5.315608 11 C py
103 -5.184126 4 C py 162 -4.765955 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.239986D-01
MO Center= -8.8D-01, -8.0D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.448887 6 C py 220 7.769212 8 C pz
307 -7.220833 11 C pz 103 6.979866 4 C py
459 6.557253 18 H s 372 -5.552581 14 N s
217 5.112915 8 C s 131 4.895089 5 C px
133 4.607824 5 C pz 335 -4.555816 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336384D-01
MO Center= -2.6D-01, -1.9D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.536104 14 N py 217 7.664669 8 C s
104 -6.994166 4 C pz 131 6.415632 5 C px
219 -6.396850 8 C py 306 -6.250744 11 C py
133 6.197872 5 C pz 401 -6.106111 15 O s
430 6.117779 16 O s 449 -4.532226 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386742D-01
MO Center= 2.6D-01, -3.3D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.050814 5 C py 220 8.058070 8 C pz
449 6.166368 17 H s 217 6.109379 8 C s
162 5.987787 6 C pz 336 -5.565183 12 C pz
161 -5.341784 6 C py 160 5.211231 6 C px
126 -4.989884 5 C s 102 4.813589 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430208D-01
MO Center= -2.5D-01, 3.6D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.000763 12 C py 306 -8.265680 11 C py
219 8.003554 8 C py 46 -5.637105 2 N pz
72 -4.285078 3 O s 45 4.178695 2 N py
329 4.132622 12 C s 275 4.094887 10 C s
104 4.016780 4 C pz 14 3.713375 1 O s
Vector 122 Occ=0.000000D+00 E= 4.455151D-01
MO Center= -9.3D-02, 1.1D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.590214 6 C pz 132 10.402729 5 C py
131 8.933067 5 C px 219 -8.366902 8 C py
217 7.781415 8 C s 220 7.663832 8 C pz
130 -6.349692 5 C s 101 -5.911553 4 C s
305 -5.919516 11 C px 160 5.860605 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512523D-01
MO Center= -5.2D-02, -3.6D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.401218 4 C pz 220 -8.774464 8 C pz
219 7.260002 8 C py 372 -7.242039 14 N s
133 -7.125916 5 C pz 374 6.849383 14 N py
336 -6.472222 12 C pz 335 5.626709 12 C py
306 -5.378405 11 C py 430 5.374369 16 O s
Vector 124 Occ=0.000000D+00 E= 4.527368D-01
MO Center= -1.1D+00, -1.5D-01, -6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.568983 10 C s 218 9.228234 8 C px
220 -7.472361 8 C pz 160 -7.018767 6 C px
375 5.676665 14 N pz 305 -5.393027 11 C px
130 5.039671 5 C s 372 -4.821816 14 N s
430 4.489320 16 O s 307 -4.422435 11 C pz
Vector 125 Occ=0.000000D+00 E= 4.582791D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.876243 8 C pz 307 -9.542846 11 C pz
217 7.464824 8 C s 159 7.020700 6 C s
188 -4.950075 7 O s 131 4.732623 5 C px
213 4.155771 8 C s 499 -4.035182 22 H s
373 -4.011168 14 N px 248 -3.985853 9 O py
Vector 126 Occ=0.000000D+00 E= 4.638899D-01
MO Center= -5.3D-01, 6.6D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.044746 8 C pz 307 -8.505768 11 C pz
43 8.213417 2 N s 14 -5.958995 1 O s
162 -5.509475 6 C pz 372 -5.237997 14 N s
102 5.070710 4 C px 104 -4.831933 4 C pz
375 4.419431 14 N pz 335 4.167940 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673568D-01
MO Center= 2.6D-01, -3.5D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.879284 8 C s 103 13.921767 4 C py
219 -12.863592 8 C py 131 12.176500 5 C px
162 10.565680 6 C pz 130 -8.839103 5 C s
220 8.684788 8 C pz 101 -7.935972 4 C s
45 -7.532850 2 N py 159 7.469800 6 C s
Vector 128 Occ=0.000000D+00 E= 4.742796D-01
MO Center= -3.4D-02, -3.6D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.399315 5 C px 43 10.284805 2 N s
162 8.597167 6 C pz 217 7.066056 8 C s
336 -7.064295 12 C pz 72 -5.951971 3 O s
133 5.380626 5 C pz 449 -5.321601 17 H s
102 -4.864596 4 C px 219 -4.823194 8 C py
Vector 129 Occ=0.000000D+00 E= 4.777446D-01
MO Center= -1.9D-01, -3.3D-02, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.061291 8 C pz 131 9.101452 5 C px
217 7.536338 8 C s 43 6.963256 2 N s
372 -6.731879 14 N s 101 -6.549648 4 C s
130 -5.787398 5 C s 103 5.318017 4 C py
375 -5.305725 14 N pz 132 5.151231 5 C py
Vector 130 Occ=0.000000D+00 E= 4.815640D-01
MO Center= 9.8D-02, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.419542 8 C pz 104 11.421434 4 C pz
131 -9.535224 5 C px 372 -9.496761 14 N s
307 8.862079 11 C pz 217 -7.883690 8 C s
130 6.783827 5 C s 162 -6.647520 6 C pz
132 -6.603457 5 C py 160 -6.547955 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866461D-01
MO Center= -1.0D-01, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.256412 14 N s 43 7.852811 2 N s
430 -6.003961 16 O s 220 -5.735692 8 C pz
161 5.676824 6 C py 307 5.376316 11 C pz
459 4.344455 18 H s 219 -4.145779 8 C py
218 -3.988401 8 C px 335 3.972008 12 C py
Vector 132 Occ=0.000000D+00 E= 4.927498D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.857347 6 C px 131 14.675675 5 C px
217 13.507802 8 C s 220 12.130173 8 C pz
132 11.847796 5 C py 101 -10.363490 4 C s
133 9.607629 5 C pz 130 -9.426719 5 C s
162 9.405458 6 C pz 334 -9.450405 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993562D-01
MO Center= -7.2D-01, -2.4D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.616742 14 N s 220 -7.842125 8 C pz
162 -7.776453 6 C pz 218 7.753642 8 C px
188 7.229371 7 O s 217 -6.952621 8 C s
307 6.486427 11 C pz 401 -6.421805 15 O s
430 -6.227419 16 O s 160 -5.829529 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043117D-01
MO Center= 1.7D-02, 5.2D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.924872 14 N s 43 12.876845 2 N s
103 -8.472710 4 C py 217 -8.194859 8 C s
72 -8.134334 3 O s 131 -7.408924 5 C px
160 -7.294798 6 C px 430 -6.727461 16 O s
401 -5.727727 15 O s 45 5.507218 2 N py
center of mass
--------------
x = -0.11441509 y = -0.08254843 z = 0.03893667
moments of inertia (a.u.)
------------------
4215.509473770298 -833.274621610968 -1138.130461218637
-833.274621610968 4202.770353828724 -244.818419263015
-1138.130461218637 -244.818419263015 2946.790579507016
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.092873 7.900243 7.900243 -15.707613
1 0 1 0 -0.967229 9.057087 9.057087 -19.081402
1 0 0 1 -0.623119 -1.760297 -1.760297 2.897475
2 2 0 0 -83.695416 -417.600619 -417.600619 751.505822
2 1 1 0 -8.185387 -221.527999 -221.527999 434.870611
2 1 0 1 -9.498301 -290.557252 -290.557252 571.616202
2 0 2 0 -73.954940 -442.648271 -442.648271 811.341603
2 0 1 1 3.317403 -70.498952 -70.498952 144.315306
2 0 0 2 -90.496452 -752.376942 -752.376942 1414.257433
Line search:
step= 1.00 grad=-1.2D-07 hess= 4.1D-08 energy= -831.899559 mode=accept
new step= 1.00 predicted energy= -831.899559
--------
Step 37
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30950972 0.37060094 3.03113498
2 N 7.0000 1.88397081 0.97774861 2.04563260
3 O 8.0000 2.31529531 2.08312161 1.70871873
4 C 6.0000 0.82356823 0.35841835 1.24416762
5 C 6.0000 0.31011282 -0.86096375 1.64913728
6 C 6.0000 -0.91290097 -1.37455498 1.00285028
7 O 8.0000 -2.17452996 -0.95889868 1.71180676
8 C 6.0000 -0.91896706 -0.98005857 -0.42811716
9 O 8.0000 -1.63537992 -1.78379609 -1.29058160
10 C 6.0000 -0.86115727 -2.75432381 -1.99108014
11 C 6.0000 -0.37480290 0.24670794 -0.79130320
12 C 6.0000 0.43766438 1.00389385 0.06819310
13 H 1.0000 0.79226283 1.97920237 -0.20357202
14 N 7.0000 -0.60841365 0.81201117 -2.11841076
15 O 8.0000 -0.73062696 2.03496672 -2.20961399
16 O 8.0000 -0.66371559 0.05778033 -3.08972383
17 H 1.0000 0.74487930 -1.38317095 2.48497767
18 H 1.0000 -0.99269781 -2.45798992 1.08736456
19 H 1.0000 -2.12871860 0.00004906 1.78436553
20 H 1.0000 -1.55886548 -3.32084352 -2.60701045
21 H 1.0000 -0.36428552 -3.43392940 -1.29158848
22 H 1.0000 -0.11911053 -2.27399263 -2.62882692
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.2066144548
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.7076133022 -19.0814018586 2.8974749049
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81359E-07
Largest S eigenvalue : 6.12106E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.81D-07 1.55D-06 2.25D-06 5.54D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4479.6
Time prior to 1st pass: 4479.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995592928 -1.86D+03 8.55D-08 8.57D-09 4489.3
d= 0,ls=0.0,diis 2 -831.8995592926 1.30D-10 1.90D-07 9.71D-09 4499.1
Total DFT energy = -831.899559292631
One electron energy = -3197.077006993028
Coulomb energy = 1442.080279457964
Exchange-Corr. energy = -106.109446212351
Nuclear repulsion energy = 1029.206614454783
Numeric. integr. density = 112.000025682208
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004215D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565188 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107880D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389617 14 N s 422 0.269277 16 O s
393 0.265927 15 O s 368 0.164128 14 N s
426 0.158397 16 O s 397 0.152457 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101781D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390589 2 N s 6 0.267905 1 O s
64 0.267207 3 O s 10 0.157340 1 O s
68 0.156145 3 O s 39 0.150546 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397747D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.440237 9 O s 242 0.277624 9 O s
393 -0.179747 15 O s 422 0.157022 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304731D-01
MO Center= -8.3D-01, 3.4D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.323496 16 O s 393 0.311678 15 O s
238 0.237386 9 O s 426 -0.232226 16 O s
397 0.219643 15 O s 366 0.165679 14 N py
242 0.157686 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264260D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357261 1 O s 64 -0.357765 3 O s
10 0.264319 1 O s 68 -0.264760 3 O s
37 -0.164567 2 N py
Vector 21 Occ=2.000000D+00 E=-8.711065D-01
MO Center= -1.9D+00, -8.7D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503081 7 O s 184 0.347940 7 O s
176 -0.170748 7 O s 151 0.168550 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489838D-01
MO Center= 9.9D-02, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251266 11 C s 93 0.241229 4 C s
325 0.212332 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938298D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248586 4 C s 296 -0.242448 11 C s
372 0.158115 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439945D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267167 6 C s 209 0.203627 8 C s
122 0.161132 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000643D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351202 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759195D-01
MO Center= 8.3D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286750 12 C s 364 -0.221069 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361667D-01
MO Center= 3.8D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.210970 5 C s 209 0.207212 8 C s
267 0.199263 10 C s 35 0.194693 2 N s
238 -0.163746 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008323D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250029 6 C s 325 0.171906 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587123D-01
MO Center= 4.0D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218167 16 O s 422 0.200890 16 O s
364 -0.195842 14 N s 397 0.169133 15 O s
393 0.159518 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449124D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191400 1 O s 68 0.182084 3 O s
6 0.174801 1 O s 64 0.165685 3 O s
35 -0.162241 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170793D-01
MO Center= -5.8D-01, 3.0D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272499 14 N px 361 0.179333 14 N px
220 0.177362 8 C pz 369 0.172340 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087154D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228292 2 N px 38 -0.194643 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.041998D-01
MO Center= -4.3D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142965 9 O pz 240 0.139021 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015432D-01
MO Center= 3.2D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215732 15 O s 366 0.197626 14 N py
395 -0.184733 15 O py 426 0.182693 16 O s
393 -0.179249 15 O s 425 -0.156740 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929093D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224915 1 O s 68 -0.196181 3 O s
6 0.180079 1 O s 9 0.161236 1 O pz
37 0.158328 2 N py 64 -0.156032 3 O s
38 -0.153286 2 N pz 66 -0.153551 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814643D-01
MO Center= 2.8D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188105 4 C s
Vector 37 Occ=2.000000D+00 E=-3.683274D-01
MO Center= -1.2D+00, -7.7D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212103 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551772D-01
MO Center= -5.2D-01, -1.2D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160463 10 C py
Vector 39 Occ=2.000000D+00 E=-3.494056D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192910 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.185764D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150579 10 C py
Vector 41 Occ=2.000000D+00 E=-3.079410D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184603 6 C py 181 0.160597 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015756D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147046 12 C py 123 0.134094 5 C px
209 0.133415 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629382D-01
MO Center= -9.7D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166318 17 H s 125 0.154346 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441664D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242765 9 O px 243 0.212990 9 O px
235 0.167490 9 O px 268 -0.159186 10 C px
477 0.157227 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354750D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178296 7 O py 184 -0.175272 7 O s
457 0.154237 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171591D-01
MO Center= -3.4D-01, 7.1D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.145007 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020368D-01
MO Center= -5.5D-01, 6.4D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224870 15 O px 398 0.203058 15 O px
425 0.177827 16 O pz 423 -0.163674 16 O px
396 0.158672 15 O pz 429 0.156904 16 O pz
390 0.155157 15 O px
Vector 48 Occ=2.000000D+00 E=-1.974486D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244922 16 O px 372 0.237841 14 N s
427 -0.223789 16 O px 394 0.207943 15 O px
398 0.190719 15 O px 307 0.181551 11 C pz
419 -0.168698 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947461D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236835 3 O px 69 0.216553 3 O px
7 -0.201040 1 O px 9 0.184944 1 O pz
11 -0.183656 1 O px 13 0.166806 1 O pz
67 -0.165624 3 O pz 61 0.162951 3 O px
71 -0.150831 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923271D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188681 3 O pz 7 0.182745 1 O px
71 0.180753 3 O pz 11 0.164732 1 O px
43 0.164081 2 N s 65 0.162024 3 O px
396 0.154773 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795123D-01
MO Center= -7.4D-01, 1.9D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.233816 16 O py 396 0.223263 15 O pz
400 0.210944 15 O pz 428 0.210574 16 O py
420 0.163828 16 O py 219 0.154124 8 C py
392 0.154304 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.752413D-01
MO Center= -1.1D+00, -5.3D-01, -6.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.174634 15 O pz 219 -0.173202 8 C py
162 0.169608 6 C pz 183 0.166927 7 O pz
400 0.163433 15 O pz 187 0.156812 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715709D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261673 1 O py 67 -0.254744 3 O pz
12 0.237415 1 O py 71 -0.233693 3 O pz
4 0.182948 1 O py 131 -0.181183 5 C px
7 0.177867 1 O px 63 -0.177233 3 O pz
11 0.171969 1 O px 65 -0.163075 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441547D-01
MO Center= -1.4D+00, -1.1D+00, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.255517 7 O pz 187 0.250385 7 O pz
241 -0.197821 9 O pz 245 -0.196967 9 O pz
179 0.177987 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.308155D-01
MO Center= -1.1D-01, -5.4D-02, 9.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181174 11 C px
Vector 56 Occ=2.000000D+00 E=-4.979287D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182851 8 C px 214 0.181980 8 C px
330 -0.182654 12 C px 326 -0.176114 12 C px
219 -0.151945 8 C py
Vector 57 Occ=0.000000D+00 E= 3.325393D-02
MO Center= 1.4D+00, 9.2D-01, 1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280595 8 C pz 40 -0.245671 2 N px
161 0.227407 6 C py 36 -0.211071 2 N px
42 0.203701 2 N pz 38 0.173804 2 N pz
69 0.164111 3 O px 162 0.161376 6 C pz
11 0.160336 1 O px 41 0.156128 2 N py
Vector 58 Occ=0.000000D+00 E= 3.648866D-02
MO Center= -4.0D-01, 5.1D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.355880 14 N px 275 0.320421 10 C s
365 0.304151 14 N px 372 -0.262609 14 N s
427 -0.237715 16 O px 398 -0.235205 15 O px
271 0.227880 10 C s 307 -0.215479 11 C pz
499 -0.216531 22 H s 423 -0.209179 16 O px
Vector 59 Occ=0.000000D+00 E= 8.280755D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312788 10 C s 479 -2.063424 20 H s
220 1.748399 8 C pz 489 -1.673031 21 H s
219 1.301486 8 C py 499 -1.289315 22 H s
161 -1.149315 6 C py 459 -1.136972 18 H s
271 0.907866 10 C s 372 -0.853158 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034839D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.810830 17 H s 133 -2.741706 5 C pz
479 -2.420288 20 H s 459 2.292545 18 H s
131 -2.176357 5 C px 275 2.017101 10 C s
102 1.806427 4 C px 161 1.808394 6 C py
217 -1.492718 8 C s 43 -1.393143 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103479D-01
MO Center= -1.3D+00, -2.8D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.018099 13 H s 161 2.796858 6 C py
459 2.397409 18 H s 335 2.353888 12 C py
479 -2.165193 20 H s 489 2.089203 21 H s
469 -1.825675 19 H s 133 -1.255718 5 C pz
449 1.186531 17 H s 131 -1.093011 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165371D-01
MO Center= -3.9D-01, -2.4D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.397087 10 C s 459 3.776222 18 H s
479 3.467148 20 H s 499 -3.421496 22 H s
219 2.953060 8 C py 335 2.933920 12 C py
352 -2.944871 13 H s 489 -2.477097 21 H s
217 -2.458406 8 C s 103 -1.966141 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281335D-01
MO Center= -4.5D-01, 6.3D-02, 3.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.191428 13 H s 335 -3.160218 12 C py
275 2.976948 10 C s 220 2.890814 8 C pz
449 2.653593 17 H s 479 2.614454 20 H s
489 -2.363699 21 H s 307 -2.283569 11 C pz
469 -2.000624 19 H s 333 -1.848364 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300099D-01
MO Center= 6.0D-01, -1.4D+00, 1.2D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.431956 17 H s 133 -5.215621 5 C pz
459 -4.784312 18 H s 352 -4.553854 13 H s
131 -4.375874 5 C px 161 -4.224615 6 C py
335 3.864545 12 C py 219 2.763532 8 C py
132 2.146141 5 C py 104 1.938621 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377288D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.535481 18 H s 499 3.286633 22 H s
489 -2.689126 21 H s 352 -2.390679 13 H s
161 2.276964 6 C py 335 1.691296 12 C py
278 1.163825 10 C pz 449 -1.078084 17 H s
334 0.906876 12 C px 131 0.845397 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415459D-01
MO Center= -2.6D-01, -8.6D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.888807 18 H s 161 3.049272 6 C py
499 2.416112 22 H s 104 -2.256480 4 C pz
489 -1.778709 21 H s 307 -1.757090 11 C pz
479 -1.570058 20 H s 219 -1.502957 8 C py
305 -1.427784 11 C px 372 -1.315754 14 N s
Vector 67 Occ=0.000000D+00 E= 1.472858D-01
MO Center= -1.1D-01, -1.9D+00, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.926019 18 H s 219 4.802852 8 C py
275 3.888979 10 C s 43 -3.831214 2 N s
217 -3.133634 8 C s 131 -3.036013 5 C px
130 3.016472 5 C s 277 2.969939 10 C py
104 2.940243 4 C pz 372 -2.923713 14 N s
Vector 68 Occ=0.000000D+00 E= 1.629839D-01
MO Center= 3.5D-01, 1.2D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.728630 2 N s 459 -4.661396 18 H s
102 -4.497268 4 C px 104 -4.251274 4 C pz
161 -3.853401 6 C py 307 -3.533886 11 C pz
449 3.515807 17 H s 489 2.866450 21 H s
372 -2.194293 14 N s 499 -2.173445 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800396D-01
MO Center= -2.5D-01, -1.8D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.735709 18 H s 449 -3.444889 17 H s
160 3.386607 6 C px 131 3.163515 5 C px
133 2.276737 5 C pz 372 2.152965 14 N s
307 2.123217 11 C pz 103 2.009216 4 C py
499 -1.961092 22 H s 335 -1.859501 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812322D-01
MO Center= 5.8D-02, -8.1D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.305916 6 C py 372 -3.963943 14 N s
307 -3.538523 11 C pz 479 3.520994 20 H s
489 -3.071121 21 H s 459 2.756163 18 H s
276 2.653469 10 C px 306 2.077745 11 C py
430 2.075160 16 O s 275 2.005899 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870576D-01
MO Center= -9.2D-02, 7.5D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.101835 11 C pz 372 5.963699 14 N s
217 -4.306056 8 C s 459 -4.181413 18 H s
161 -4.047923 6 C py 103 -3.665534 4 C py
352 3.594733 13 H s 304 -3.273502 11 C s
159 -2.874348 6 C s 277 2.665291 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902323D-01
MO Center= -3.2D-01, -1.2D+00, 4.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.604904 10 C s 161 -5.606602 6 C py
220 4.960376 8 C pz 459 -4.971085 18 H s
219 3.821525 8 C py 278 2.688873 10 C pz
132 2.493927 5 C py 130 -2.475746 5 C s
306 -2.346464 11 C py 102 -2.171249 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979285D-01
MO Center= -8.2D-01, 5.2D-01, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.906144 2 N s 220 -5.107737 8 C pz
275 -4.452849 10 C s 307 4.225297 11 C pz
372 3.966190 14 N s 103 -2.997416 4 C py
217 -2.996925 8 C s 102 -2.816645 4 C px
72 -2.619318 3 O s 160 -2.608406 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006704D-01
MO Center= -1.1D+00, -9.9D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.714515 8 C pz 489 4.301851 21 H s
162 3.994818 6 C pz 130 -3.745604 5 C s
372 3.443293 14 N s 101 -3.420635 4 C s
131 3.308779 5 C px 103 2.933381 4 C py
217 2.775355 8 C s 246 2.529601 9 O s
Vector 75 Occ=0.000000D+00 E= 2.008816D-01
MO Center= -6.3D-02, -2.2D+00, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.225556 10 C s 161 -6.888773 6 C py
459 -6.500256 18 H s 219 6.074319 8 C py
220 5.784543 8 C pz 43 4.886617 2 N s
499 -3.683322 22 H s 102 -3.542157 4 C px
103 -2.576018 4 C py 277 2.566266 10 C py
Vector 76 Occ=0.000000D+00 E= 2.097503D-01
MO Center= -5.3D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.929415 6 C pz 217 6.686982 8 C s
131 4.541962 5 C px 459 -4.536614 18 H s
275 -3.984489 10 C s 306 -3.700851 11 C py
159 3.579222 6 C s 336 -2.944683 12 C pz
489 2.790958 21 H s 307 2.749224 11 C pz
Vector 77 Occ=0.000000D+00 E= 2.148578D-01
MO Center= -4.8D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.505303 10 C s 372 -6.847709 14 N s
307 -6.566099 11 C pz 161 4.776365 6 C py
220 4.798144 8 C pz 479 -4.706404 20 H s
132 4.143878 5 C py 401 4.090372 15 O s
104 -3.785658 4 C pz 101 -3.739963 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196377D-01
MO Center= -3.8D-02, 7.7D-02, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.954875 10 C s 401 -4.841550 15 O s
372 3.943757 14 N s 334 -3.384823 12 C px
499 -3.317647 22 H s 132 3.189896 5 C py
102 3.058574 4 C px 305 2.913021 11 C px
374 2.713378 14 N py 162 2.469472 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.210760D-01
MO Center= -5.5D-01, -5.8D-01, 4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.819054 2 N s 372 -6.848993 14 N s
307 -6.586369 11 C pz 104 -6.354125 4 C pz
160 5.535120 6 C px 219 5.526684 8 C py
220 4.707384 8 C pz 275 3.687658 10 C s
479 3.620301 20 H s 336 3.289212 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286948D-01
MO Center= 3.2D-01, -7.9D-01, -1.4D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.896543 8 C py 275 10.609473 10 C s
217 -9.676089 8 C s 131 -7.686985 5 C px
335 7.568255 12 C py 103 -6.638246 4 C py
162 -6.539232 6 C pz 305 6.432058 11 C px
352 -5.409326 13 H s 133 -5.295441 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336752D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.108128 10 C s 217 8.037743 8 C s
132 7.387562 5 C py 220 6.799054 8 C pz
131 6.196412 5 C px 104 -6.060589 4 C pz
219 -5.838460 8 C py 130 -5.440157 5 C s
159 5.116145 6 C s 305 -5.088348 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395795D-01
MO Center= 2.3D-01, 3.0D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.538984 2 N s 220 6.034395 8 C pz
102 -5.897579 4 C px 131 5.568333 5 C px
161 4.102179 6 C py 72 -3.883940 3 O s
101 -3.786299 4 C s 14 -3.605315 1 O s
104 -3.614293 4 C pz 218 3.467820 8 C px
Vector 83 Occ=0.000000D+00 E= 2.414208D-01
MO Center= 7.0D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.483371 12 C py 352 -8.309439 13 H s
43 6.154935 2 N s 218 5.412409 8 C px
275 -3.716417 10 C s 499 3.621927 22 H s
161 3.425550 6 C py 306 -3.371309 11 C py
334 3.262109 12 C px 305 -3.095690 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443111D-01
MO Center= -1.0D-01, -1.1D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.667552 10 C s 449 6.523479 17 H s
459 -5.851612 18 H s 217 -5.419638 8 C s
161 -4.885506 6 C py 103 -4.355280 4 C py
133 -4.126981 5 C pz 306 4.083229 11 C py
132 3.952500 5 C py 131 -3.828636 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517386D-01
MO Center= -7.5D-01, -7.8D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.910310 6 C pz 160 6.718267 6 C px
130 -6.153737 5 C s 335 -5.441673 12 C py
430 5.145480 16 O s 103 5.068970 4 C py
218 -4.502044 8 C px 219 -4.347404 8 C py
217 4.304614 8 C s 352 4.062807 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524772D-01
MO Center= 1.3D-01, -1.8D+00, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.855549 5 C pz 449 -10.066656 17 H s
459 8.747765 18 H s 43 6.759677 2 N s
161 6.684309 6 C py 131 6.479139 5 C px
104 -6.070487 4 C pz 275 5.579103 10 C s
220 3.400917 8 C pz 160 2.968904 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587359D-01
MO Center= 7.7D-02, -3.6D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.602904 6 C pz 131 10.532628 5 C px
220 9.491191 8 C pz 217 8.848803 8 C s
159 6.641655 6 C s 130 -6.538492 5 C s
104 -6.057342 4 C pz 101 -5.979105 4 C s
459 -5.952753 18 H s 103 5.921839 4 C py
Vector 88 Occ=0.000000D+00 E= 2.678017D-01
MO Center= -3.5D-01, 6.4D-02, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.295410 5 C px 305 -9.432500 11 C px
162 7.551264 6 C pz 102 -7.449717 4 C px
132 6.235594 5 C py 372 -5.537969 14 N s
217 5.303897 8 C s 101 -4.583106 4 C s
219 -4.591868 8 C py 130 -4.412130 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682739D-01
MO Center= -4.1D-01, -8.8D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.664887 14 N s 160 7.959623 6 C px
162 7.201131 6 C pz 218 -6.203327 8 C px
130 -6.038054 5 C s 430 -5.676087 16 O s
489 -5.692703 21 H s 459 5.116273 18 H s
217 5.014125 8 C s 161 4.726795 6 C py
Vector 90 Occ=0.000000D+00 E= 2.775033D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.724499 6 C pz 131 7.868226 5 C px
336 -7.758019 12 C pz 217 6.043730 8 C s
219 -4.852393 8 C py 307 4.594285 11 C pz
132 4.490556 5 C py 102 -4.160865 4 C px
103 4.011349 4 C py 352 -4.000875 13 H s
Vector 91 Occ=0.000000D+00 E= 2.828162D-01
MO Center= 2.5D-01, -9.9D-01, -8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.902336 5 C py 14 6.731792 1 O s
336 -5.973286 12 C pz 45 5.924459 2 N py
334 -5.848756 12 C px 46 -5.353739 2 N pz
162 5.342589 6 C pz 218 -5.055040 8 C px
160 4.735467 6 C px 72 -4.630367 3 O s
Vector 92 Occ=0.000000D+00 E= 2.854860D-01
MO Center= -3.3D-01, -3.3D-02, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.212028 14 N s 220 -9.576339 8 C pz
307 8.887259 11 C pz 159 -4.788694 6 C s
45 -4.488284 2 N py 72 4.431936 3 O s
132 -4.394956 5 C py 401 -3.918963 15 O s
217 -3.817254 8 C s 131 -3.728513 5 C px
Vector 93 Occ=0.000000D+00 E= 2.867712D-01
MO Center= 2.1D-01, -1.9D-02, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.557612 5 C px 217 21.525510 8 C s
220 20.812293 8 C pz 132 18.767723 5 C py
104 -18.605982 4 C pz 162 18.059363 6 C pz
307 -18.056875 11 C pz 160 17.702325 6 C px
130 -15.743443 5 C s 101 -15.561347 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912972D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.096752 2 N s 102 -8.970760 4 C px
219 8.272101 8 C py 161 -8.216194 6 C py
372 6.704847 14 N s 306 -5.849712 11 C py
103 -5.713228 4 C py 14 -5.472914 1 O s
459 -5.189011 18 H s 335 5.140112 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957769D-01
MO Center= -2.0D-01, 8.2D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.826840 11 C pz 103 -10.688456 4 C py
161 -8.422520 6 C py 220 -7.973912 8 C pz
372 7.748437 14 N s 219 7.508348 8 C py
217 -7.334295 8 C s 45 6.868278 2 N py
72 -6.811138 3 O s 104 5.793366 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026595D-01
MO Center= 1.3D-02, -4.4D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.923609 2 N s 220 -10.122141 8 C pz
219 -9.234596 8 C py 372 -8.893171 14 N s
102 -8.838065 4 C px 306 7.763760 11 C py
275 -7.571351 10 C s 104 -6.976775 4 C pz
14 -6.727627 1 O s 307 -6.551047 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071132D-01
MO Center= -2.5D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.682106 5 C px 372 13.417673 14 N s
307 11.868946 11 C pz 162 10.837447 6 C pz
336 -8.259586 12 C pz 219 -8.215601 8 C py
130 -8.097078 5 C s 217 7.931914 8 C s
101 -6.639162 4 C s 43 6.603451 2 N s
Vector 98 Occ=0.000000D+00 E= 3.143974D-01
MO Center= 4.9D-01, -4.6D-01, -9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.291690 8 C py 307 6.709745 11 C pz
372 6.437649 14 N s 161 -5.900588 6 C py
217 -5.648930 8 C s 131 -5.416371 5 C px
306 -4.988467 11 C py 103 -4.673534 4 C py
159 -4.545612 6 C s 275 4.565690 10 C s
Vector 99 Occ=0.000000D+00 E= 3.247297D-01
MO Center= 2.9D-01, 5.8D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.014584 2 N s 104 -5.953712 4 C pz
220 5.901557 8 C pz 372 -5.538662 14 N s
102 -4.692122 4 C px 162 4.522262 6 C pz
307 -4.480457 11 C pz 459 -3.981164 18 H s
97 -3.737201 4 C s 130 -3.354143 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305152D-01
MO Center= -5.0D-01, -5.3D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.631029 10 C s 219 10.814516 8 C py
162 -7.558245 6 C pz 43 -7.266689 2 N s
336 7.238302 12 C pz 307 -6.719659 11 C pz
217 -6.234519 8 C s 160 -5.944640 6 C px
130 5.668277 5 C s 220 5.432623 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.348901D-01
MO Center= 1.6D-01, -5.8D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.828598 8 C s 219 -18.109242 8 C py
103 15.042886 4 C py 162 13.556551 6 C pz
43 -13.427930 2 N s 131 12.330176 5 C px
160 12.029703 6 C px 130 -11.162571 5 C s
372 10.696410 14 N s 220 10.434285 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.406273D-01
MO Center= 3.8D-01, 3.6D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 10.191095 4 C pz 217 -10.227691 8 C s
131 -9.958145 5 C px 372 9.467785 14 N s
162 -8.902006 6 C pz 219 8.589722 8 C py
220 -7.984690 8 C pz 307 7.913168 11 C pz
132 -7.211254 5 C py 160 -6.944340 6 C px
Vector 103 Occ=0.000000D+00 E= 3.456048D-01
MO Center= -5.2D-01, -5.6D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.581552 14 N s 43 7.229507 2 N s
401 -5.633726 15 O s 307 5.150936 11 C pz
304 -3.767308 11 C s 306 -3.686544 11 C py
213 -3.541262 8 C s 374 3.455857 14 N py
159 -3.368052 6 C s 102 -3.137376 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533932D-01
MO Center= -4.1D-01, -3.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.494450 10 C s 220 8.801647 8 C pz
307 -8.226201 11 C pz 104 -7.518066 4 C pz
43 6.436857 2 N s 336 5.612651 12 C pz
133 4.288085 5 C pz 306 3.788938 11 C py
271 3.737362 10 C s 305 -3.506035 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621246D-01
MO Center= -1.1D-01, -3.6D-02, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.736126 8 C pz 275 12.951838 10 C s
131 11.228729 5 C px 307 -11.091588 11 C pz
132 10.189629 5 C py 101 -9.583990 4 C s
162 9.061293 6 C pz 130 -8.939335 5 C s
160 8.940546 6 C px 217 8.016692 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687792D-01
MO Center= -1.7D-01, -1.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.943825 5 C px 217 9.262944 8 C s
372 -6.942152 14 N s 132 6.420548 5 C py
162 6.291953 6 C pz 220 6.251404 8 C pz
101 -6.034673 4 C s 305 -5.934624 11 C px
103 5.826064 4 C py 307 -5.751304 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.724177D-01
MO Center= -2.2D-01, 1.1D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.559468 14 N s 14 -4.061120 1 O s
46 4.022807 2 N pz 336 3.844843 12 C pz
133 3.698290 5 C pz 45 -3.635985 2 N py
104 -3.468140 4 C pz 307 3.461438 11 C pz
132 -3.209167 5 C py 72 3.185998 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792617D-01
MO Center= 2.1D-01, 5.5D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.208813 12 C pz 131 -8.133518 5 C px
217 -7.537915 8 C s 103 -6.365899 4 C py
334 5.994026 12 C px 220 -5.596267 8 C pz
101 5.545155 4 C s 130 4.977418 5 C s
219 5.001493 8 C py 374 4.884723 14 N py
Vector 109 Occ=0.000000D+00 E= 3.811590D-01
MO Center= 5.6D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.562617 5 C px 220 13.558565 8 C pz
217 11.424597 8 C s 132 9.769139 5 C py
162 9.798942 6 C pz 104 -8.737108 4 C pz
306 -8.624073 11 C py 161 -7.997653 6 C py
160 7.947170 6 C px 101 -7.592996 4 C s
Vector 110 Occ=0.000000D+00 E= 3.852008D-01
MO Center= -5.1D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.899132 5 C px 220 9.535178 8 C pz
130 -9.215311 5 C s 162 8.840452 6 C pz
217 8.597678 8 C s 336 -8.458982 12 C pz
160 8.223471 6 C px 275 -8.185877 10 C s
218 -8.014372 8 C px 101 -7.462200 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921658D-01
MO Center= 1.2D-02, -3.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.342435 10 C s 219 7.673708 8 C py
217 -7.580559 8 C s 132 -6.812985 5 C py
305 5.685549 11 C px 159 -4.325200 6 C s
307 4.319579 11 C pz 162 -4.208480 6 C pz
459 3.883729 18 H s 131 -3.804267 5 C px
Vector 112 Occ=0.000000D+00 E= 3.941054D-01
MO Center= 2.1D-01, 5.3D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.850006 6 C py 130 8.150860 5 C s
220 -8.015584 8 C pz 219 7.913001 8 C py
104 7.126306 4 C pz 101 6.550823 4 C s
307 5.646586 11 C pz 43 -5.259920 2 N s
162 -5.237418 6 C pz 372 -5.023410 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968556D-01
MO Center= 2.2D-01, 3.8D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.919823 10 C s 220 9.672541 8 C pz
219 8.765253 8 C py 132 5.411557 5 C py
307 -4.653736 11 C pz 335 4.648099 12 C py
306 -4.285451 11 C py 130 -4.081237 5 C s
162 3.834763 6 C pz 305 3.729683 11 C px
Vector 114 Occ=0.000000D+00 E= 4.015736D-01
MO Center= -2.0D-01, -1.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.750769 10 C s 220 9.997706 8 C pz
218 -9.062493 8 C px 335 -9.051900 12 C py
161 -8.318355 6 C py 162 7.720672 6 C pz
334 -7.703634 12 C px 130 -7.587878 5 C s
352 7.193849 13 H s 305 7.085407 11 C px
Vector 115 Occ=0.000000D+00 E= 4.161977D-01
MO Center= -6.5D-01, -2.7D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.659340 11 C pz 220 15.544945 8 C pz
103 12.447449 4 C py 217 11.548621 8 C s
372 -10.053983 14 N s 130 -9.871030 5 C s
104 -9.354304 4 C pz 162 9.371730 6 C pz
101 -8.906990 4 C s 160 8.551100 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180730D-01
MO Center= 2.2D-01, 1.1D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.303540 10 C s 335 5.383639 12 C py
336 -5.070201 12 C pz 104 4.974794 4 C pz
133 -4.860756 5 C pz 305 4.650327 11 C px
352 -4.130444 13 H s 271 3.623226 10 C s
126 -3.263958 5 C s 449 3.212310 17 H s
Vector 117 Occ=0.000000D+00 E= 4.226782D-01
MO Center= -2.0D-01, -4.3D-01, 8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.595336 6 C py 217 -7.063303 8 C s
459 6.989148 18 H s 307 -6.844486 11 C pz
45 6.020957 2 N py 14 5.855886 1 O s
305 5.640605 11 C px 306 5.315492 11 C py
103 -5.186245 4 C py 162 -4.766027 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.239991D-01
MO Center= -8.8D-01, -8.0D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.451807 6 C py 220 7.769593 8 C pz
307 -7.222759 11 C pz 103 6.978253 4 C py
459 6.559405 18 H s 372 -5.553024 14 N s
217 5.110544 8 C s 131 4.893891 5 C px
133 4.607545 5 C pz 335 -4.555516 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336385D-01
MO Center= -2.6D-01, -1.9D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.536198 14 N py 217 7.664207 8 C s
104 -6.994069 4 C pz 131 6.415360 5 C px
219 -6.396580 8 C py 306 -6.250586 11 C py
133 6.198010 5 C pz 401 -6.106119 15 O s
430 6.117849 16 O s 449 -4.532395 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386741D-01
MO Center= 2.6D-01, -3.3D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.050717 5 C py 220 8.058118 8 C pz
449 6.166149 17 H s 217 6.109621 8 C s
162 5.987851 6 C pz 336 -5.565082 12 C pz
161 -5.341627 6 C py 160 5.211224 6 C px
126 -4.989813 5 C s 102 4.813510 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430208D-01
MO Center= -2.5D-01, 3.6D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.000710 12 C py 306 -8.265453 11 C py
219 8.003591 8 C py 46 -5.636876 2 N pz
72 -4.284803 3 O s 45 4.178482 2 N py
329 4.132486 12 C s 275 4.094910 10 C s
104 4.016906 4 C pz 14 3.713295 1 O s
Vector 122 Occ=0.000000D+00 E= 4.455155D-01
MO Center= -9.3D-02, 1.1D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.590213 6 C pz 132 10.402651 5 C py
131 8.932811 5 C px 219 -8.366345 8 C py
217 7.781390 8 C s 220 7.663381 8 C pz
130 -6.349482 5 C s 101 -5.911404 4 C s
305 -5.919257 11 C px 160 5.860525 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512524D-01
MO Center= -5.2D-02, -3.6D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.401257 4 C pz 220 -8.774453 8 C pz
219 7.260442 8 C py 372 -7.242078 14 N s
133 -7.125616 5 C pz 374 6.849705 14 N py
336 -6.472434 12 C pz 335 5.626832 12 C py
306 -5.378869 11 C py 430 5.374406 16 O s
Vector 124 Occ=0.000000D+00 E= 4.527373D-01
MO Center= -1.1D+00, -1.5D-01, -6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.569169 10 C s 218 9.228078 8 C px
220 -7.472382 8 C pz 160 -7.018878 6 C px
375 5.676838 14 N pz 305 -5.392831 11 C px
130 5.039620 5 C s 372 -4.821939 14 N s
430 4.489377 16 O s 307 -4.422617 11 C pz
Vector 125 Occ=0.000000D+00 E= 4.582798D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.876265 8 C pz 307 -9.542700 11 C pz
217 7.465031 8 C s 159 7.020753 6 C s
188 -4.950121 7 O s 131 4.732846 5 C px
213 4.155650 8 C s 499 -4.035174 22 H s
373 -4.011123 14 N px 248 -3.985890 9 O py
Vector 126 Occ=0.000000D+00 E= 4.638899D-01
MO Center= -5.3D-01, 6.6D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.044638 8 C pz 307 -8.505692 11 C pz
43 8.213326 2 N s 14 -5.958888 1 O s
162 -5.509470 6 C pz 372 -5.237559 14 N s
102 5.070918 4 C px 104 -4.831809 4 C pz
375 4.419370 14 N pz 335 4.167822 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673565D-01
MO Center= 2.6D-01, -3.5D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.878974 8 C s 103 13.921520 4 C py
219 -12.863757 8 C py 131 12.176381 5 C px
162 10.565812 6 C pz 130 -8.838892 5 C s
220 8.683895 8 C pz 101 -7.935734 4 C s
45 -7.532391 2 N py 159 7.469462 6 C s
Vector 128 Occ=0.000000D+00 E= 4.742797D-01
MO Center= -3.4D-02, -3.6D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.399270 5 C px 43 10.285166 2 N s
162 8.597276 6 C pz 217 7.066107 8 C s
336 -7.063683 12 C pz 72 -5.951977 3 O s
133 5.380782 5 C pz 449 -5.321658 17 H s
102 -4.864523 4 C px 219 -4.823386 8 C py
Vector 129 Occ=0.000000D+00 E= 4.777449D-01
MO Center= -1.9D-01, -3.3D-02, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.060634 8 C pz 131 9.101198 5 C px
217 7.536361 8 C s 43 6.963961 2 N s
372 -6.732072 14 N s 101 -6.549553 4 C s
130 -5.787286 5 C s 103 5.317882 4 C py
375 -5.306005 14 N pz 132 5.151105 5 C py
Vector 130 Occ=0.000000D+00 E= 4.815642D-01
MO Center= 9.8D-02, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.421291 8 C pz 104 11.421782 4 C pz
131 -9.536187 5 C px 372 -9.495318 14 N s
307 8.863016 11 C pz 217 -7.884794 8 C s
130 6.784488 5 C s 162 -6.647244 6 C pz
132 -6.603680 5 C py 160 -6.547725 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866463D-01
MO Center= -1.0D-01, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.258026 14 N s 43 7.852669 2 N s
430 -6.003875 16 O s 220 -5.734832 8 C pz
161 5.677051 6 C py 307 5.375256 11 C pz
459 4.344521 18 H s 219 -4.146321 8 C py
218 -3.989211 8 C px 335 3.971972 12 C py
Vector 132 Occ=0.000000D+00 E= 4.927496D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.857435 6 C px 131 14.675595 5 C px
217 13.507812 8 C s 220 12.130313 8 C pz
132 11.847835 5 C py 101 -10.363481 4 C s
133 9.607579 5 C pz 130 -9.426710 5 C s
162 9.405364 6 C pz 334 -9.450366 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993568D-01
MO Center= -7.2D-01, -2.4D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.617442 14 N s 220 -7.842208 8 C pz
162 -7.776352 6 C pz 218 7.753405 8 C px
188 7.229415 7 O s 217 -6.952597 8 C s
307 6.486837 11 C pz 401 -6.422064 15 O s
430 -6.227686 16 O s 160 -5.829277 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043123D-01
MO Center= 1.7D-02, 5.2D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.924081 14 N s 43 12.877081 2 N s
103 -8.472670 4 C py 217 -8.194618 8 C s
72 -8.134535 3 O s 131 -7.408508 5 C px
160 -7.294460 6 C px 430 -6.726939 16 O s
401 -5.727609 15 O s 45 5.507453 2 N py
center of mass
--------------
x = -0.11441509 y = -0.08254843 z = 0.03893667
moments of inertia (a.u.)
------------------
4215.509473770298 -833.274621610968 -1138.130461218637
-833.274621610968 4202.770353828724 -244.818419263015
-1138.130461218637 -244.818419263015 2946.790579507016
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.092799 7.900206 7.900206 -15.707613
1 0 1 0 -0.967278 9.057062 9.057062 -19.081402
1 0 0 1 -0.623247 -1.760361 -1.760361 2.897475
2 2 0 0 -83.695526 -417.600674 -417.600674 751.505822
2 1 1 0 -8.185397 -221.528004 -221.528004 434.870611
2 1 0 1 -9.498359 -290.557281 -290.557281 571.616202
2 0 2 0 -73.955139 -442.648371 -442.648371 811.341603
2 0 1 1 3.317571 -70.498867 -70.498867 144.315306
2 0 0 2 -90.496871 -752.377152 -752.377152 1414.257433
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000035 -0.000050 0.000078
2 N 3.560189 1.847677 3.865685 0.000001 0.000086 -0.000078
3 O 4.375274 3.936529 3.229010 -0.000013 -0.000029 0.000014
4 C 1.556318 0.677312 2.351136 0.000013 0.000069 -0.000022
5 C 0.586028 -1.626986 3.116418 -0.000007 -0.000029 -0.000009
6 C -1.725133 -2.597532 1.895112 -0.000053 0.000007 -0.000011
7 O -4.109266 -1.812056 3.234846 -0.000006 0.000007 -0.000016
8 C -1.736596 -1.852042 -0.809024 -0.000003 0.000027 -0.000062
9 O -3.090420 -3.370886 -2.438846 0.000008 0.000003 0.000035
10 C -1.627351 -5.204917 -3.762596 -0.000015 0.000024 0.000011
11 C -0.708275 0.466210 -1.495346 0.000001 -0.000050 -0.000021
12 C 0.827066 1.897084 0.128866 -0.000010 0.000006 -0.000042
13 H 1.497160 3.740150 -0.384695 -0.000016 -0.000026 0.000018
14 N -1.149735 1.534479 -4.003216 0.000008 0.000235 0.000072
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000188 0.000019
16 O -1.254241 0.109189 -5.838731 -0.000000 -0.000039 -0.000041
17 H 1.407618 -2.613814 4.695927 0.000017 -0.000022 0.000053
18 H -1.875927 -4.644927 2.054821 0.000006 -0.000019 0.000003
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.926535 0.000004 0.000004 -0.000008
21 H -0.688400 -6.489186 -2.440748 0.000002 -0.000007 -0.000000
22 H -0.225086 -4.297223 -4.967763 0.000013 -0.000000 -0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 16.60 |
----------------------------------------
| WALL | 0.01 | 19.48 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 37 -831.89955929 -7.8D-08 0.00019 0.00003 0.00019 0.00060 4735.1
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 1.23326 0.00010
2 Stretch 2 3 1.23345 -0.00003
3 Stretch 2 4 1.46641 0.00003
4 Stretch 4 5 1.38367 0.00005
5 Stretch 4 12 1.39588 -0.00000
6 Stretch 5 6 1.47554 0.00003
7 Stretch 5 17 1.07720 0.00006
8 Stretch 6 7 1.50569 -0.00000
9 Stretch 6 8 1.48436 0.00001
10 Stretch 6 18 1.08965 0.00002
11 Stretch 7 19 0.96278 -0.00001
12 Stretch 8 9 1.37952 -0.00004
13 Stretch 8 11 1.39031 -0.00003
14 Stretch 9 10 1.42550 -0.00001
15 Stretch 10 20 1.08955 0.00000
16 Stretch 10 21 1.09455 0.00001
17 Stretch 10 22 1.08999 0.00001
18 Stretch 11 12 1.40434 -0.00001
19 Stretch 11 14 1.46129 -0.00004
20 Stretch 12 13 1.07276 -0.00003
21 Stretch 14 15 1.23243 -0.00019
22 Stretch 14 16 1.23100 0.00006
23 Bend 1 2 3 122.60224 -0.00000
24 Bend 1 2 4 118.57708 -0.00000
25 Bend 2 4 5 118.72301 0.00001
26 Bend 2 4 12 117.71428 0.00001
27 Bend 3 2 4 118.82068 0.00000
28 Bend 4 5 6 119.08620 -0.00002
29 Bend 4 5 17 120.30174 0.00001
30 Bend 4 12 11 115.22862 0.00002
31 Bend 4 12 13 122.85034 -0.00001
32 Bend 5 4 12 123.46956 -0.00002
33 Bend 5 6 7 113.09060 0.00000
34 Bend 5 6 8 109.45859 -0.00001
35 Bend 5 6 18 111.88904 -0.00000
36 Bend 6 5 17 120.37503 0.00001
37 Bend 6 7 19 105.69844 -0.00000
38 Bend 6 8 9 116.74248 -0.00000
39 Bend 6 8 11 118.99507 0.00001
40 Bend 7 6 8 112.15560 -0.00000
41 Bend 7 6 18 100.17186 -0.00000
42 Bend 8 6 18 109.79912 0.00001
43 Bend 8 9 10 114.95048 -0.00001
44 Bend 8 11 12 122.84115 0.00003
45 Bend 8 11 14 121.06529 0.00000
46 Bend 9 8 11 123.64376 -0.00000
47 Bend 9 10 20 106.49933 0.00000
48 Bend 9 10 21 110.80818 0.00000
49 Bend 9 10 22 110.93099 0.00000
50 Bend 11 12 13 121.76137 -0.00001
51 Bend 11 14 15 117.83595 -0.00000
52 Bend 11 14 16 119.12709 -0.00000
53 Bend 12 11 14 116.08721 -0.00003
54 Bend 15 14 16 123.03429 0.00000
55 Bend 20 10 21 109.21559 -0.00000
56 Bend 20 10 22 109.53149 -0.00000
57 Bend 21 10 22 109.78486 -0.00000
58 Torsion 1 2 4 5 2.14961 0.00000
59 Torsion 1 2 4 12 -174.46411 0.00000
60 Torsion 2 4 5 6 168.94573 0.00000
61 Torsion 2 4 5 17 -5.48259 0.00000
62 Torsion 2 4 12 11 167.66721 -0.00000
63 Torsion 2 4 12 13 -7.80913 -0.00000
64 Torsion 3 2 4 5 -177.87363 0.00000
65 Torsion 3 2 4 12 5.51265 0.00000
66 Torsion 4 5 6 7 -91.05564 -0.00000
67 Torsion 4 5 6 8 34.77782 -0.00001
68 Torsion 4 5 6 18 156.72267 -0.00000
69 Torsion 4 12 11 8 8.82575 0.00001
70 Torsion 4 12 11 14 -170.26513 0.00000
71 Torsion 5 4 12 11 -8.77265 0.00000
72 Torsion 5 4 12 13 175.75101 0.00000
73 Torsion 5 6 7 19 53.62153 -0.00001
74 Torsion 5 6 8 9 154.05507 0.00000
75 Torsion 5 6 8 11 -34.63009 -0.00000
76 Torsion 6 5 4 12 -14.64825 0.00000
77 Torsion 6 8 9 10 -97.14770 -0.00000
78 Torsion 6 8 11 12 14.34484 0.00000
79 Torsion 6 8 11 14 -166.60837 0.00001
80 Torsion 7 6 5 17 83.36850 -0.00000
81 Torsion 7 6 8 9 -79.57714 0.00000
82 Torsion 7 6 8 11 91.73770 -0.00000
83 Torsion 8 6 5 17 -150.79804 -0.00001
84 Torsion 8 6 7 19 -70.75371 -0.00000
85 Torsion 8 9 10 20 178.70014 0.00001
86 Torsion 8 9 10 21 60.02952 0.00001
87 Torsion 8 9 10 22 -62.18191 0.00001
88 Torsion 8 11 12 13 -175.64375 0.00001
89 Torsion 8 11 14 15 144.30415 -0.00001
90 Torsion 8 11 14 16 -36.27237 -0.00000
91 Torsion 9 8 6 18 30.86434 0.00000
92 Torsion 9 8 11 12 -174.97734 -0.00000
93 Torsion 9 8 11 14 4.06945 0.00000
94 Torsion 10 9 8 11 91.98100 0.00000
95 Torsion 11 8 6 18 -157.82081 -0.00000
96 Torsion 12 4 5 17 170.92343 -0.00000
97 Torsion 12 11 14 15 -36.58755 -0.00000
98 Torsion 12 11 14 16 142.83592 0.00000
99 Torsion 13 12 11 14 5.26537 0.00000
100 Torsion 17 5 6 18 -28.85320 -0.00000
101 Torsion 18 6 7 19 172.84686 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 37 -831.89955929 -7.8D-08 0.00019 0.00003 0.00019 0.00060 4735.1
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 1.23326 0.00010
2 Stretch 2 3 1.23345 -0.00003
3 Stretch 2 4 1.46641 0.00003
4 Stretch 4 5 1.38367 0.00005
5 Stretch 4 12 1.39588 -0.00000
6 Stretch 5 6 1.47554 0.00003
7 Stretch 5 17 1.07720 0.00006
8 Stretch 6 7 1.50569 -0.00000
9 Stretch 6 8 1.48436 0.00001
10 Stretch 6 18 1.08965 0.00002
11 Stretch 7 19 0.96278 -0.00001
12 Stretch 8 9 1.37952 -0.00004
13 Stretch 8 11 1.39031 -0.00003
14 Stretch 9 10 1.42550 -0.00001
15 Stretch 10 20 1.08955 0.00000
16 Stretch 10 21 1.09455 0.00001
17 Stretch 10 22 1.08999 0.00001
18 Stretch 11 12 1.40434 -0.00001
19 Stretch 11 14 1.46129 -0.00004
20 Stretch 12 13 1.07276 -0.00003
21 Stretch 14 15 1.23243 -0.00019
22 Stretch 14 16 1.23100 0.00006
23 Bend 1 2 3 122.60224 -0.00000
24 Bend 1 2 4 118.57708 -0.00000
25 Bend 2 4 5 118.72301 0.00001
26 Bend 2 4 12 117.71428 0.00001
27 Bend 3 2 4 118.82068 0.00000
28 Bend 4 5 6 119.08620 -0.00002
29 Bend 4 5 17 120.30174 0.00001
30 Bend 4 12 11 115.22862 0.00002
31 Bend 4 12 13 122.85034 -0.00001
32 Bend 5 4 12 123.46956 -0.00002
33 Bend 5 6 7 113.09060 0.00000
34 Bend 5 6 8 109.45859 -0.00001
35 Bend 5 6 18 111.88904 -0.00000
36 Bend 6 5 17 120.37503 0.00001
37 Bend 6 7 19 105.69844 -0.00000
38 Bend 6 8 9 116.74248 -0.00000
39 Bend 6 8 11 118.99507 0.00001
40 Bend 7 6 8 112.15560 -0.00000
41 Bend 7 6 18 100.17186 -0.00000
42 Bend 8 6 18 109.79912 0.00001
43 Bend 8 9 10 114.95048 -0.00001
44 Bend 8 11 12 122.84115 0.00003
45 Bend 8 11 14 121.06529 0.00000
46 Bend 9 8 11 123.64376 -0.00000
47 Bend 9 10 20 106.49933 0.00000
48 Bend 9 10 21 110.80818 0.00000
49 Bend 9 10 22 110.93099 0.00000
50 Bend 11 12 13 121.76137 -0.00001
51 Bend 11 14 15 117.83595 -0.00000
52 Bend 11 14 16 119.12709 -0.00000
53 Bend 12 11 14 116.08721 -0.00003
54 Bend 15 14 16 123.03429 0.00000
55 Bend 20 10 21 109.21559 -0.00000
56 Bend 20 10 22 109.53149 -0.00000
57 Bend 21 10 22 109.78486 -0.00000
58 Torsion 1 2 4 5 2.14961 0.00000
59 Torsion 1 2 4 12 -174.46411 0.00000
60 Torsion 2 4 5 6 168.94573 0.00000
61 Torsion 2 4 5 17 -5.48259 0.00000
62 Torsion 2 4 12 11 167.66721 -0.00000
63 Torsion 2 4 12 13 -7.80913 -0.00000
64 Torsion 3 2 4 5 -177.87363 0.00000
65 Torsion 3 2 4 12 5.51265 0.00000
66 Torsion 4 5 6 7 -91.05564 -0.00000
67 Torsion 4 5 6 8 34.77782 -0.00001
68 Torsion 4 5 6 18 156.72267 -0.00000
69 Torsion 4 12 11 8 8.82575 0.00001
70 Torsion 4 12 11 14 -170.26513 0.00000
71 Torsion 5 4 12 11 -8.77265 0.00000
72 Torsion 5 4 12 13 175.75101 0.00000
73 Torsion 5 6 7 19 53.62153 -0.00001
74 Torsion 5 6 8 9 154.05507 0.00000
75 Torsion 5 6 8 11 -34.63009 -0.00000
76 Torsion 6 5 4 12 -14.64825 0.00000
77 Torsion 6 8 9 10 -97.14770 -0.00000
78 Torsion 6 8 11 12 14.34484 0.00000
79 Torsion 6 8 11 14 -166.60837 0.00001
80 Torsion 7 6 5 17 83.36850 -0.00000
81 Torsion 7 6 8 9 -79.57714 0.00000
82 Torsion 7 6 8 11 91.73770 -0.00000
83 Torsion 8 6 5 17 -150.79804 -0.00001
84 Torsion 8 6 7 19 -70.75371 -0.00000
85 Torsion 8 9 10 20 178.70014 0.00001
86 Torsion 8 9 10 21 60.02952 0.00001
87 Torsion 8 9 10 22 -62.18191 0.00001
88 Torsion 8 11 12 13 -175.64375 0.00001
89 Torsion 8 11 14 15 144.30415 -0.00001
90 Torsion 8 11 14 16 -36.27237 -0.00000
91 Torsion 9 8 6 18 30.86434 0.00000
92 Torsion 9 8 11 12 -174.97734 -0.00000
93 Torsion 9 8 11 14 4.06945 0.00000
94 Torsion 10 9 8 11 91.98100 0.00000
95 Torsion 11 8 6 18 -157.82081 -0.00000
96 Torsion 12 4 5 17 170.92343 -0.00000
97 Torsion 12 11 14 15 -36.58755 -0.00000
98 Torsion 12 11 14 16 142.83592 0.00000
99 Torsion 13 12 11 14 5.26537 0.00000
100 Torsion 17 5 6 18 -28.85320 -0.00000
101 Torsion 18 6 7 19 172.84686 -0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 2.30950972 0.37060094 3.03113498
2 N 7.0000 1.88397081 0.97774861 2.04563260
3 O 8.0000 2.31529531 2.08312161 1.70871873
4 C 6.0000 0.82356823 0.35841835 1.24416762
5 C 6.0000 0.31011282 -0.86096375 1.64913728
6 C 6.0000 -0.91290097 -1.37455498 1.00285028
7 O 8.0000 -2.17452996 -0.95889868 1.71180676
8 C 6.0000 -0.91896706 -0.98005857 -0.42811716
9 O 8.0000 -1.63537992 -1.78379609 -1.29058160
10 C 6.0000 -0.86115727 -2.75432381 -1.99108014
11 C 6.0000 -0.37480290 0.24670794 -0.79130320
12 C 6.0000 0.43766438 1.00389385 0.06819310
13 H 1.0000 0.79226283 1.97920237 -0.20357202
14 N 7.0000 -0.60841365 0.81201117 -2.11841076
15 O 8.0000 -0.73062696 2.03496672 -2.20961399
16 O 8.0000 -0.66371559 0.05778033 -3.08972383
17 H 1.0000 0.74487930 -1.38317095 2.48497767
18 H 1.0000 -0.99269781 -2.45798992 1.08736456
19 H 1.0000 -2.12871860 0.00004906 1.78436553
20 H 1.0000 -1.55886548 -3.32084352 -2.60701045
21 H 1.0000 -0.36428552 -3.43392940 -1.29158848
22 H 1.0000 -0.11911053 -2.27399263 -2.62882692
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1029.2066144548
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.7076133022 -19.0814018586 2.8974749049
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 1.23326 -0.00719
2 Stretch 2 3 1.23345 -0.00216
3 Stretch 2 4 1.46641 0.00079
4 Stretch 4 5 1.38367 0.04150
5 Stretch 4 12 1.39588 -0.04864
6 Stretch 5 6 1.47554 -0.02519
7 Stretch 5 17 1.07720 -0.01122
8 Stretch 6 7 1.50569 0.08399
9 Stretch 6 8 1.48436 -0.04502
10 Stretch 6 18 1.08965 -0.00610
11 Stretch 7 19 0.96278 -0.01053
12 Stretch 8 9 1.37952 -0.00841
13 Stretch 8 11 1.39031 0.03884
14 Stretch 9 10 1.42550 -0.00179
15 Stretch 10 20 1.08955 -0.00439
16 Stretch 10 21 1.09455 0.00068
17 Stretch 10 22 1.08999 -0.00502
18 Stretch 11 12 1.40434 -0.04626
19 Stretch 11 14 1.46129 -0.00032
20 Stretch 12 13 1.07276 -0.01445
21 Stretch 14 15 1.23243 -0.00526
22 Stretch 14 16 1.23100 -0.00831
23 Bend 1 2 3 122.60224 -2.12442
24 Bend 1 2 4 118.57708 0.30901
25 Bend 2 4 5 118.72301 -0.20325
26 Bend 2 4 12 117.71428 -3.75358
27 Bend 3 2 4 118.82068 1.81616
28 Bend 4 5 6 119.08620 -3.41364
29 Bend 4 5 17 120.30174 -1.67097
30 Bend 4 12 11 115.22862 -6.04761
31 Bend 4 12 13 122.85034 3.46486
32 Bend 5 4 12 123.46956 3.86571
33 Bend 5 6 7 113.09060 7.35223
34 Bend 5 6 8 109.45859 -6.25507
35 Bend 5 6 18 111.88904 4.58986
36 Bend 6 5 17 120.37503 4.84835
37 Bend 6 7 19 105.69844 -2.80599
38 Bend 6 8 9 116.74248 -1.07125
39 Bend 6 8 11 118.99507 -0.97730
40 Bend 7 6 8 112.15560 1.78456
41 Bend 7 6 18 100.17186 -7.86515
42 Bend 8 6 18 109.79912 0.42918
43 Bend 8 9 10 114.95048 -1.87949
44 Bend 8 11 12 122.84115 1.92453
45 Bend 8 11 14 121.06529 1.08903
46 Bend 9 8 11 123.64376 1.65312
47 Bend 9 10 20 106.49933 -1.50099
48 Bend 9 10 21 110.80818 0.54338
49 Bend 9 10 22 110.93099 -0.99119
50 Bend 11 12 13 121.76137 2.55584
51 Bend 11 14 15 117.83595 1.34045
52 Bend 11 14 16 119.12709 0.43941
53 Bend 12 11 14 116.08721 -3.00381
54 Bend 15 14 16 123.03429 -1.66392
55 Bend 20 10 21 109.21559 1.45158
56 Bend 20 10 22 109.53149 1.55935
57 Bend 21 10 22 109.78486 -0.97471
58 Torsion 1 2 4 5 2.14961 1.91558
59 Torsion 1 2 4 12 -174.46411 5.82265
60 Torsion 2 4 5 6 168.94573 -10.04906
61 Torsion 2 4 5 17 -5.48259 -4.81065
62 Torsion 2 4 12 11 167.66721 -13.47421
63 Torsion 2 4 12 13 -7.80913 -4.72819
64 Torsion 3 2 4 5 -177.87363 2.19376
65 Torsion 3 2 4 12 5.51265 6.10083
66 Torsion 4 5 6 7 -91.05564 31.90761
67 Torsion 4 5 6 8 34.77782 35.25360
68 Torsion 4 5 6 18 156.72267 34.81772
69 Torsion 4 12 11 8 8.82575 8.46271
70 Torsion 4 12 11 14 -170.26513 10.83179
71 Torsion 5 4 12 11 -8.77265 -9.38982
72 Torsion 5 4 12 13 175.75101 -0.64380
73 Torsion 5 6 7 19 53.62153 -60.45403
74 Torsion 5 6 8 9 154.05507 -32.69067
75 Torsion 5 6 8 11 -34.63009 -36.05563
76 Torsion 6 5 4 12 -14.64825 -14.15393
77 Torsion 6 8 9 10 -97.14770 -61.08189
78 Torsion 6 8 11 12 14.34484 15.71804
79 Torsion 6 8 11 14 -166.60837 13.29203
80 Torsion 7 6 5 17 83.36850 26.64504
81 Torsion 7 6 8 9 -79.57714 -26.32000
82 Torsion 7 6 8 11 91.73770 -29.68497
83 Torsion 8 6 5 17 -150.79804 29.99103
84 Torsion 8 6 7 19 -70.75371 -58.99178
85 Torsion 8 9 10 20 178.70014 -18.52731
86 Torsion 8 9 10 21 60.02952 -19.68604
87 Torsion 8 9 10 22 -62.18191 -18.12660
88 Torsion 8 11 12 13 -175.64375 -0.22171
89 Torsion 8 11 14 15 144.30415 -2.24072
90 Torsion 8 11 14 16 -36.27237 0.95477
91 Torsion 9 8 6 18 30.86434 -34.60632
92 Torsion 9 8 11 12 -174.97734 11.94467
93 Torsion 9 8 11 14 4.06945 9.51866
94 Torsion 10 9 8 11 91.98100 -57.38746
95 Torsion 11 8 6 18 -157.82081 -37.97129
96 Torsion 12 4 5 17 170.92343 -8.91552
97 Torsion 12 11 14 15 -36.58755 -4.57836
98 Torsion 12 11 14 16 142.83592 -1.38287
99 Torsion 13 12 11 14 5.26537 2.14736
100 Torsion 17 5 6 18 -28.85320 29.55516
101 Torsion 18 6 7 19 172.84686 -55.85370
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.33052 | 1.23326
3 O | 2 N | 2.33088 | 1.23345
4 C | 2 N | 2.77112 | 1.46641
5 C | 4 C | 2.61475 | 1.38367
6 C | 5 C | 2.78837 | 1.47554
7 O | 6 C | 2.84534 | 1.50569
8 C | 6 C | 2.80504 | 1.48436
9 O | 8 C | 2.60692 | 1.37952
10 C | 9 O | 2.69380 | 1.42550
11 C | 8 C | 2.62731 | 1.39031
12 C | 4 C | 2.63783 | 1.39588
12 C | 11 C | 2.65382 | 1.40434
13 H | 12 C | 2.02723 | 1.07276
14 N | 11 C | 2.76143 | 1.46129
15 O | 14 N | 2.32895 | 1.23243
16 O | 14 N | 2.32626 | 1.23100
17 H | 5 C | 2.03561 | 1.07720
18 H | 6 C | 2.05914 | 1.08965
19 H | 7 O | 1.81939 | 0.96278
20 H | 10 C | 2.05894 | 1.08955
21 H | 10 C | 2.06839 | 1.09455
22 H | 10 C | 2.05978 | 1.08999
------------------------------------------------------------------------------
number of included internuclear distances: 22
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 122.60
1 O | 2 N | 4 C | 118.58
3 O | 2 N | 4 C | 118.82
2 N | 4 C | 5 C | 118.72
2 N | 4 C | 12 C | 117.71
5 C | 4 C | 12 C | 123.47
4 C | 5 C | 6 C | 119.09
4 C | 5 C | 17 H | 120.30
6 C | 5 C | 17 H | 120.38
5 C | 6 C | 7 O | 113.09
5 C | 6 C | 8 C | 109.46
5 C | 6 C | 18 H | 111.89
7 O | 6 C | 8 C | 112.16
7 O | 6 C | 18 H | 100.17
8 C | 6 C | 18 H | 109.80
6 C | 7 O | 19 H | 105.70
6 C | 8 C | 9 O | 116.74
6 C | 8 C | 11 C | 119.00
9 O | 8 C | 11 C | 123.64
8 C | 9 O | 10 C | 114.95
9 O | 10 C | 20 H | 106.50
9 O | 10 C | 21 H | 110.81
9 O | 10 C | 22 H | 110.93
20 H | 10 C | 21 H | 109.22
20 H | 10 C | 22 H | 109.53
21 H | 10 C | 22 H | 109.78
8 C | 11 C | 12 C | 122.84
8 C | 11 C | 14 N | 121.07
12 C | 11 C | 14 N | 116.09
4 C | 12 C | 11 C | 115.23
4 C | 12 C | 13 H | 122.85
11 C | 12 C | 13 H | 121.76
11 C | 14 N | 15 O | 117.84
11 C | 14 N | 16 O | 119.13
15 O | 14 N | 16 O | 123.03
------------------------------------------------------------------------------
number of included internuclear angles: 35
==============================================================================
Task times cpu: 4518.1s wall: 4714.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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 : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81359E-07
Largest S eigenvalue : 6.12106E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.81D-07 1.55D-06 2.25D-06 5.54D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 4520.9
Time prior to 1st pass: 4520.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247542
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -831.8995592918 -1.86D+03 4.65D-07 1.59D-08 4530.6
d= 0,ls=0.0,diis 2 -831.8995592870 4.85D-09 1.18D-06 5.32D-08 4540.4
Total DFT energy = -831.899559286997
One electron energy = -3197.077270661498
Coulomb energy = 1442.080532228023
Exchange-Corr. energy = -106.109435308305
Nuclear repulsion energy = 1029.206614454783
Numeric. integr. density = 112.000025682196
Total iterative time = 19.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.004218D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565187 5 C s 118 0.452641 5 C s
Vector 16 Occ=2.000000D+00 E=-1.107875D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389616 14 N s 422 0.269264 16 O s
393 0.265943 15 O s 368 0.164128 14 N s
426 0.158388 16 O s 397 0.152467 15 O s
Vector 17 Occ=2.000000D+00 E=-1.101797D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390594 2 N s 6 0.267896 1 O s
64 0.267211 3 O s 10 0.157333 1 O s
68 0.156147 3 O s 39 0.150548 2 N s
Vector 18 Occ=2.000000D+00 E=-9.397561D-01
MO Center= -1.2D+00, -1.1D+00, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.440041 9 O s 242 0.277494 9 O s
393 -0.180002 15 O s 422 0.157294 16 O s
Vector 19 Occ=2.000000D+00 E=-9.304645D-01
MO Center= -8.3D-01, 3.4D-01, -2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -0.323370 16 O s 393 0.311526 15 O s
238 0.237750 9 O s 426 -0.232145 16 O s
397 0.219539 15 O s 366 0.165601 14 N py
242 0.157917 9 O s
Vector 20 Occ=2.000000D+00 E=-9.264398D-01
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357261 1 O s 64 -0.357762 3 O s
10 0.264318 1 O s 68 -0.264757 3 O s
37 -0.164569 2 N py
Vector 21 Occ=2.000000D+00 E=-8.711096D-01
MO Center= -1.9D+00, -8.7D-01, 1.6D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503086 7 O s 184 0.347943 7 O s
176 -0.170750 7 O s 151 0.168542 6 C s
Vector 22 Occ=2.000000D+00 E=-7.489784D-01
MO Center= 9.9D-02, 1.9D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.251197 11 C s 93 0.241302 4 C s
325 0.212332 12 C s
Vector 23 Occ=2.000000D+00 E=-6.938295D-01
MO Center= 3.3D-01, 3.9D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248524 4 C s 296 -0.242507 11 C s
372 0.158130 14 N s
Vector 24 Occ=2.000000D+00 E=-6.439867D-01
MO Center= -4.5D-01, -6.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.267186 6 C s 209 0.203577 8 C s
122 0.161198 5 C s
Vector 25 Occ=2.000000D+00 E=-6.000572D-01
MO Center= -4.0D-01, -1.6D+00, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.351210 10 C s
Vector 26 Occ=2.000000D+00 E=-5.759168D-01
MO Center= 8.3D-02, 3.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.286752 12 C s 364 -0.221067 14 N s
Vector 27 Occ=2.000000D+00 E=-5.361621D-01
MO Center= 3.8D-02, -7.2D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.210976 5 C s 209 0.207182 8 C s
267 0.199266 10 C s 35 0.194691 2 N s
238 -0.163742 9 O s
Vector 28 Occ=2.000000D+00 E=-5.008245D-01
MO Center= -4.7D-01, -4.1D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250016 6 C s 325 0.171910 12 C s
Vector 29 Occ=2.000000D+00 E=-4.587097D-01
MO Center= 4.0D-02, 4.3D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.218113 16 O s 422 0.200844 16 O s
364 -0.195810 14 N s 397 0.169111 15 O s
393 0.159495 15 O s
Vector 30 Occ=2.000000D+00 E=-4.449159D-01
MO Center= 9.2D-01, 7.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.191362 1 O s 68 0.182078 3 O s
6 0.174765 1 O s 64 0.165678 3 O s
35 -0.162200 2 N s
Vector 31 Occ=2.000000D+00 E=-4.170725D-01
MO Center= -5.8D-01, 3.0D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.272506 14 N px 361 0.179337 14 N px
220 0.177350 8 C pz 369 0.172345 14 N px
Vector 32 Occ=2.000000D+00 E=-4.087299D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.228330 2 N px 38 -0.194632 2 N pz
Vector 33 Occ=2.000000D+00 E=-4.041894D-01
MO Center= -4.3D-01, -6.3D-01, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.142993 9 O pz 240 0.139033 9 O py
Vector 34 Occ=2.000000D+00 E=-4.015425D-01
MO Center= 4.2D-03, 1.0D+00, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.215646 15 O s 366 0.197558 14 N py
395 -0.184675 15 O py 426 0.182638 16 O s
393 -0.179180 15 O s 425 -0.156680 16 O pz
Vector 35 Occ=2.000000D+00 E=-3.929155D-01
MO Center= 1.4D+00, 9.4D-01, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.224894 1 O s 68 -0.196084 3 O s
6 0.180062 1 O s 9 0.161212 1 O pz
37 0.158249 2 N py 64 -0.155945 3 O s
38 -0.153294 2 N pz 66 -0.153478 3 O py
Vector 36 Occ=2.000000D+00 E=-3.814647D-01
MO Center= 2.8D-02, -2.5D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.188140 4 C s
Vector 37 Occ=2.000000D+00 E=-3.683216D-01
MO Center= -1.2D+00, -7.7D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.212144 7 O py
Vector 38 Occ=2.000000D+00 E=-3.551712D-01
MO Center= -5.2D-01, -1.2D+00, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160417 10 C py
Vector 39 Occ=2.000000D+00 E=-3.493949D-01
MO Center= -9.6D-01, -1.7D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.192913 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.185683D-01
MO Center= -3.6D-01, -1.1D+00, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150578 10 C py
Vector 41 Occ=2.000000D+00 E=-3.079367D-01
MO Center= -8.5D-01, -1.3D+00, 3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184588 6 C py 181 0.160619 7 O px
Vector 42 Occ=2.000000D+00 E=-3.015719D-01
MO Center= -1.9D-01, -2.8D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.147083 12 C py 123 0.134055 5 C px
209 0.133421 8 C s
Vector 43 Occ=2.000000D+00 E=-2.629415D-01
MO Center= -9.7D-02, -6.3D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.166305 17 H s 125 0.154348 5 C pz
Vector 44 Occ=2.000000D+00 E=-2.441535D-01
MO Center= -1.2D+00, -1.8D+00, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.242790 9 O px 243 0.213013 9 O px
235 0.167508 9 O px 268 -0.159196 10 C px
477 0.157240 20 H s
Vector 45 Occ=2.000000D+00 E=-2.354748D-01
MO Center= -9.4D-01, -8.2D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.178299 7 O py 184 -0.175274 7 O s
457 0.154247 18 H s
Vector 46 Occ=2.000000D+00 E=-2.171567D-01
MO Center= -3.4D-01, 7.1D-02, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.145019 12 C px
Vector 47 Occ=2.000000D+00 E=-2.020320D-01
MO Center= -5.5D-01, 6.4D-01, -2.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.224899 15 O px 398 0.203085 15 O px
425 0.177779 16 O pz 423 -0.163718 16 O px
396 0.158670 15 O pz 429 0.156857 16 O pz
390 0.155177 15 O px
Vector 48 Occ=2.000000D+00 E=-1.974454D-01
MO Center= -3.7D-01, 7.7D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.244873 16 O px 372 0.237742 14 N s
427 -0.223742 16 O px 394 0.207901 15 O px
398 0.190680 15 O px 307 0.181443 11 C pz
419 -0.168664 16 O px
Vector 49 Occ=2.000000D+00 E=-1.947560D-01
MO Center= 2.2D+00, 1.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236829 3 O px 69 0.216547 3 O px
7 -0.201053 1 O px 9 0.184936 1 O pz
11 -0.183668 1 O px 13 0.166799 1 O pz
67 -0.165633 3 O pz 61 0.162947 3 O px
71 -0.150839 3 O pz
Vector 50 Occ=2.000000D+00 E=-1.923350D-01
MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188661 3 O pz 7 0.182613 1 O px
71 0.180730 3 O pz 11 0.164611 1 O px
43 0.164026 2 N s 65 0.162010 3 O px
396 0.154942 15 O pz
Vector 51 Occ=2.000000D+00 E=-1.795086D-01
MO Center= -7.4D-01, 1.9D-01, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.233899 16 O py 396 0.223321 15 O pz
400 0.210998 15 O pz 428 0.210650 16 O py
420 0.163887 16 O py 219 0.154088 8 C py
392 0.154345 15 O pz
Vector 52 Occ=2.000000D+00 E=-1.752362D-01
MO Center= -1.1D+00, -5.3D-01, -6.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.174447 15 O pz 219 -0.173325 8 C py
162 0.169729 6 C pz 183 0.167076 7 O pz
400 0.163257 15 O pz 187 0.156953 7 O pz
Vector 53 Occ=2.000000D+00 E=-1.715790D-01
MO Center= 2.0D+00, 1.0D+00, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.261668 1 O py 67 -0.254713 3 O pz
12 0.237413 1 O py 71 -0.233662 3 O pz
4 0.182944 1 O py 131 -0.181108 5 C px
7 0.177895 1 O px 63 -0.177211 3 O pz
11 0.171993 1 O px 65 -0.163041 3 O px
Vector 54 Occ=2.000000D+00 E=-1.441483D-01
MO Center= -1.4D+00, -1.1D+00, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.255477 7 O pz 187 0.250348 7 O pz
241 -0.197870 9 O pz 245 -0.197015 9 O pz
179 0.177959 7 O pz
Vector 55 Occ=2.000000D+00 E=-1.308105D-01
MO Center= -1.1D-01, -5.4D-02, 9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.181193 11 C px
Vector 56 Occ=2.000000D+00 E=-4.978759D-02
MO Center= -2.2D-01, -3.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.182838 8 C px 214 0.181962 8 C px
330 -0.182655 12 C px 326 -0.176109 12 C px
219 -0.151952 8 C py
Vector 57 Occ=0.000000D+00 E= 3.324545D-02
MO Center= 1.4D+00, 9.2D-01, 1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.280415 8 C pz 40 -0.245770 2 N px
161 0.227462 6 C py 36 -0.211163 2 N px
42 0.203791 2 N pz 38 0.173883 2 N pz
69 0.164182 3 O px 162 0.161345 6 C pz
11 0.160396 1 O px 41 0.156187 2 N py
Vector 58 Occ=0.000000D+00 E= 3.649440D-02
MO Center= -4.1D-01, 5.1D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.356095 14 N px 275 0.320425 10 C s
365 0.304331 14 N px 372 -0.262515 14 N s
427 -0.237860 16 O px 398 -0.235328 15 O px
271 0.227917 10 C s 499 -0.216676 22 H s
307 -0.215262 11 C pz 423 -0.209304 16 O px
Vector 59 Occ=0.000000D+00 E= 8.281004D-02
MO Center= -6.5D-01, -4.2D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.312841 10 C s 479 -2.063354 20 H s
220 1.748506 8 C pz 489 -1.673085 21 H s
219 1.301505 8 C py 499 -1.289289 22 H s
161 -1.149439 6 C py 459 -1.137109 18 H s
271 0.907849 10 C s 372 -0.853145 14 N s
Vector 60 Occ=0.000000D+00 E= 1.034831D-01
MO Center= -3.2D-01, -2.3D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.811198 17 H s 133 -2.741896 5 C pz
479 -2.420010 20 H s 459 2.292051 18 H s
131 -2.176501 5 C px 275 2.017681 10 C s
102 1.806478 4 C px 161 1.807890 6 C py
217 -1.492861 8 C s 43 -1.393250 2 N s
Vector 61 Occ=0.000000D+00 E= 1.103484D-01
MO Center= -1.3D+00, -2.8D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -3.018458 13 H s 161 2.797216 6 C py
459 2.398035 18 H s 335 2.354263 12 C py
479 -2.164979 20 H s 489 2.088825 21 H s
469 -1.825662 19 H s 133 -1.256131 5 C pz
449 1.187137 17 H s 131 -1.093460 5 C px
Vector 62 Occ=0.000000D+00 E= 1.165393D-01
MO Center= -3.9D-01, -2.4D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.396970 10 C s 459 3.775877 18 H s
479 3.467321 20 H s 499 -3.421226 22 H s
219 2.953186 8 C py 335 2.934211 12 C py
352 -2.945204 13 H s 489 -2.477492 21 H s
217 -2.458340 8 C s 103 -1.966304 4 C py
Vector 63 Occ=0.000000D+00 E= 1.281332D-01
MO Center= -4.5D-01, 6.2D-02, 3.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.191056 13 H s 335 -3.159814 12 C py
275 2.977199 10 C s 220 2.890701 8 C pz
449 2.654071 17 H s 479 2.615074 20 H s
489 -2.364035 21 H s 307 -2.283349 11 C pz
469 -2.000502 19 H s 333 -1.848286 12 C s
Vector 64 Occ=0.000000D+00 E= 1.300094D-01
MO Center= 6.0D-01, -1.4D+00, 1.2D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.431464 17 H s 133 -5.215293 5 C pz
459 -4.785319 18 H s 352 -4.554118 13 H s
131 -4.375616 5 C px 161 -4.225333 6 C py
335 3.864645 12 C py 219 2.763625 8 C py
132 2.146068 5 C py 104 1.938644 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.377335D-01
MO Center= 2.5D-01, -9.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.538721 18 H s 499 3.288556 22 H s
489 -2.690765 21 H s 352 -2.390782 13 H s
161 2.279491 6 C py 335 1.690908 12 C py
278 1.164056 10 C pz 449 -1.079051 17 H s
334 0.907416 12 C px 131 0.846297 5 C px
Vector 66 Occ=0.000000D+00 E= 1.415513D-01
MO Center= -2.6D-01, -8.6D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.887191 18 H s 161 3.048191 6 C py
499 2.414096 22 H s 104 -2.256953 4 C pz
489 -1.777624 21 H s 307 -1.756883 11 C pz
479 -1.570159 20 H s 219 -1.504421 8 C py
305 -1.428460 11 C px 372 -1.315500 14 N s
Vector 67 Occ=0.000000D+00 E= 1.472885D-01
MO Center= -1.1D-01, -1.9D+00, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.923931 18 H s 219 4.802563 8 C py
275 3.889842 10 C s 43 -3.831444 2 N s
217 -3.133807 8 C s 131 -3.035797 5 C px
130 3.016592 5 C s 277 2.969980 10 C py
104 2.939855 4 C pz 372 -2.924215 14 N s
Vector 68 Occ=0.000000D+00 E= 1.629833D-01
MO Center= 3.5D-01, 1.2D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.728225 2 N s 459 -4.662195 18 H s
102 -4.497295 4 C px 104 -4.251027 4 C pz
161 -3.853944 6 C py 307 -3.533856 11 C pz
449 3.516071 17 H s 489 2.866385 21 H s
372 -2.194409 14 N s 499 -2.173604 22 H s
Vector 69 Occ=0.000000D+00 E= 1.800408D-01
MO Center= -2.5D-01, -1.8D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.736967 18 H s 449 -3.444469 17 H s
160 3.386310 6 C px 131 3.163295 5 C px
133 2.276301 5 C pz 372 2.150984 14 N s
307 2.121805 11 C pz 103 2.009382 4 C py
499 -1.961561 22 H s 335 -1.859960 12 C py
Vector 70 Occ=0.000000D+00 E= 1.812332D-01
MO Center= 5.8D-02, -8.1D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.305528 6 C py 372 -3.963574 14 N s
307 -3.538206 11 C pz 479 3.520165 20 H s
489 -3.070163 21 H s 459 2.754525 18 H s
276 2.652707 10 C px 306 2.077696 11 C py
430 2.074877 16 O s 275 2.005283 10 C s
Vector 71 Occ=0.000000D+00 E= 1.870584D-01
MO Center= -9.2D-02, 7.5D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.102107 11 C pz 372 5.964081 14 N s
217 -4.306310 8 C s 459 -4.181079 18 H s
161 -4.048044 6 C py 103 -3.665320 4 C py
352 3.594092 13 H s 304 -3.273294 11 C s
159 -2.874373 6 C s 277 2.665709 10 C py
Vector 72 Occ=0.000000D+00 E= 1.902336D-01
MO Center= -3.2D-01, -1.2D+00, 4.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.604634 10 C s 161 -5.606642 6 C py
220 4.959829 8 C pz 459 -4.971488 18 H s
219 3.821750 8 C py 278 2.689212 10 C pz
132 2.493577 5 C py 130 -2.475353 5 C s
306 -2.346652 11 C py 102 -2.170995 4 C px
Vector 73 Occ=0.000000D+00 E= 1.979283D-01
MO Center= -8.2D-01, 5.2D-01, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.908478 2 N s 220 -5.105867 8 C pz
275 -4.448463 10 C s 307 4.224456 11 C pz
372 3.965750 14 N s 103 -2.998330 4 C py
217 -2.997559 8 C s 102 -2.817527 4 C px
72 -2.620117 3 O s 160 -2.608533 6 C px
Vector 74 Occ=0.000000D+00 E= 2.006736D-01
MO Center= -1.1D+00, -1.0D+00, -9.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.684479 8 C pz 489 4.309034 21 H s
162 3.998702 6 C pz 130 -3.753902 5 C s
372 3.445047 14 N s 101 -3.424219 4 C s
131 3.298791 5 C px 103 2.947842 4 C py
217 2.788360 8 C s 246 2.532501 9 O s
Vector 75 Occ=0.000000D+00 E= 2.008838D-01
MO Center= -6.4D-02, -2.2D+00, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.214699 10 C s 161 -6.876765 6 C py
459 -6.497634 18 H s 219 6.070158 8 C py
220 5.822081 8 C pz 43 4.876067 2 N s
499 -3.687480 22 H s 102 -3.534960 4 C px
277 2.579209 10 C py 103 -2.558486 4 C py
Vector 76 Occ=0.000000D+00 E= 2.097492D-01
MO Center= -5.3D-01, -1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.928320 6 C pz 217 6.685850 8 C s
131 4.540867 5 C px 459 -4.536195 18 H s
275 -3.986037 10 C s 306 -3.700088 11 C py
159 3.578563 6 C s 336 -2.943849 12 C pz
489 2.791039 21 H s 307 2.749389 11 C pz
Vector 77 Occ=0.000000D+00 E= 2.148604D-01
MO Center= -4.8D-01, -2.1D+00, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.506518 10 C s 372 -6.848480 14 N s
307 -6.566150 11 C pz 161 4.774972 6 C py
220 4.797987 8 C pz 479 -4.706142 20 H s
132 4.144151 5 C py 401 4.090920 15 O s
104 -3.785468 4 C pz 101 -3.739211 4 C s
Vector 78 Occ=0.000000D+00 E= 2.196384D-01
MO Center= -3.8D-02, 7.7D-02, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.955076 10 C s 401 -4.841866 15 O s
372 3.946100 14 N s 334 -3.385032 12 C px
499 -3.317869 22 H s 132 3.189800 5 C py
102 3.058699 4 C px 305 2.913180 11 C px
374 2.712922 14 N py 162 2.470965 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.210762D-01
MO Center= -5.5D-01, -5.8D-01, 4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.816723 2 N s 372 -6.847496 14 N s
307 -6.587041 11 C pz 104 -6.352998 4 C pz
160 5.535877 6 C px 219 5.526387 8 C py
220 4.707833 8 C pz 275 3.691005 10 C s
479 3.620887 20 H s 336 3.289229 12 C pz
Vector 80 Occ=0.000000D+00 E= 2.286957D-01
MO Center= 3.2D-01, -7.9D-01, 3.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.894904 8 C py 275 10.605630 10 C s
217 -9.673552 8 C s 131 -7.684540 5 C px
335 7.568358 12 C py 103 -6.637391 4 C py
162 -6.538135 6 C pz 305 6.430102 11 C px
352 -5.409639 13 H s 133 -5.294170 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.336765D-01
MO Center= 2.0D-01, -7.5D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.112009 10 C s 217 8.041546 8 C s
132 7.388618 5 C py 220 6.798489 8 C pz
131 6.198880 5 C px 104 -6.062265 4 C pz
219 -5.842818 8 C py 130 -5.441447 5 C s
159 5.117713 6 C s 305 -5.090846 11 C px
Vector 82 Occ=0.000000D+00 E= 2.395806D-01
MO Center= 2.3D-01, 3.0D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.538005 2 N s 220 6.037422 8 C pz
102 -5.897673 4 C px 131 5.570751 5 C px
161 4.101037 6 C py 72 -3.883280 3 O s
101 -3.788735 4 C s 14 -3.605187 1 O s
104 -3.616320 4 C pz 218 3.466895 8 C px
Vector 83 Occ=0.000000D+00 E= 2.414217D-01
MO Center= 7.0D-02, 5.7D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.483321 12 C py 352 -8.309183 13 H s
43 6.156855 2 N s 218 5.413476 8 C px
275 -3.713804 10 C s 499 3.621330 22 H s
161 3.425752 6 C py 306 -3.370158 11 C py
334 3.262406 12 C px 305 -3.096452 11 C px
Vector 84 Occ=0.000000D+00 E= 2.443120D-01
MO Center= -1.0D-01, -1.1D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.669198 10 C s 449 6.525637 17 H s
459 -5.853595 18 H s 217 -5.423411 8 C s
161 -4.888653 6 C py 103 -4.356639 4 C py
133 -4.129538 5 C pz 306 4.084391 11 C py
132 3.951352 5 C py 131 -3.832944 5 C px
Vector 85 Occ=0.000000D+00 E= 2.517406D-01
MO Center= -7.5D-01, -7.8D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.908039 6 C pz 160 6.718784 6 C px
130 -6.151977 5 C s 335 -5.440807 12 C py
430 5.145751 16 O s 103 5.066965 4 C py
218 -4.502482 8 C px 219 -4.346677 8 C py
217 4.302276 8 C s 352 4.062337 13 H s
Vector 86 Occ=0.000000D+00 E= 2.524766D-01
MO Center= 1.3D-01, -1.8D+00, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.854839 5 C pz 449 -10.064647 17 H s
459 8.748015 18 H s 43 6.759315 2 N s
161 6.683219 6 C py 131 6.475320 5 C px
104 -6.069859 4 C pz 275 5.581595 10 C s
220 3.400992 8 C pz 160 2.965409 6 C px
Vector 87 Occ=0.000000D+00 E= 2.587355D-01
MO Center= 7.7D-02, -3.6D-01, 8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.603651 6 C pz 131 10.533218 5 C px
220 9.492206 8 C pz 217 8.848965 8 C s
159 6.641470 6 C s 130 -6.539346 5 C s
104 -6.058299 4 C pz 101 -5.979825 4 C s
103 5.922400 4 C py 459 -5.951518 18 H s
Vector 88 Occ=0.000000D+00 E= 2.678019D-01
MO Center= -3.5D-01, 6.4D-02, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.298878 5 C px 305 -9.432047 11 C px
162 7.557674 6 C pz 102 -7.448552 4 C px
132 6.238889 5 C py 372 -5.533716 14 N s
217 5.308478 8 C s 101 -4.586622 4 C s
219 -4.595014 8 C py 130 -4.416867 5 C s
Vector 89 Occ=0.000000D+00 E= 2.682754D-01
MO Center= -4.1D-01, -8.8D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.668588 14 N s 160 7.956843 6 C px
162 7.194264 6 C pz 218 -6.204811 8 C px
130 -6.033540 5 C s 430 -5.676188 16 O s
489 -5.691703 21 H s 459 5.115528 18 H s
217 5.008908 8 C s 161 4.727016 6 C py
Vector 90 Occ=0.000000D+00 E= 2.775079D-01
MO Center= -2.0D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.726386 6 C pz 131 7.871185 5 C px
336 -7.759583 12 C pz 217 6.045796 8 C s
219 -4.854002 8 C py 307 4.592841 11 C pz
132 4.492840 5 C py 102 -4.161199 4 C px
103 4.011444 4 C py 352 -4.000107 13 H s
Vector 91 Occ=0.000000D+00 E= 2.828193D-01
MO Center= 2.5D-01, -9.9D-01, -8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.909017 5 C py 14 6.733465 1 O s
336 -5.973866 12 C pz 45 5.926150 2 N py
334 -5.853259 12 C px 46 -5.354860 2 N pz
162 5.348065 6 C pz 218 -5.059123 8 C px
160 4.742054 6 C px 72 -4.631772 3 O s
Vector 92 Occ=0.000000D+00 E= 2.854864D-01
MO Center= -3.3D-01, -3.2D-02, 9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.202069 14 N s 220 -9.559432 8 C pz
307 8.872824 11 C pz 159 -4.778870 6 C s
45 -4.486638 2 N py 72 4.429589 3 O s
132 -4.380442 5 C py 401 -3.919334 15 O s
217 -3.797374 8 C s 131 -3.709498 5 C px
Vector 93 Occ=0.000000D+00 E= 2.867712D-01
MO Center= 2.1D-01, -2.0D-02, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 21.559070 5 C px 217 21.527114 8 C s
220 20.819292 8 C pz 132 18.767969 5 C py
104 -18.607462 4 C pz 162 18.059830 6 C pz
307 -18.063934 11 C pz 160 17.702804 6 C px
130 -15.742735 5 C s 101 -15.562582 4 C s
Vector 94 Occ=0.000000D+00 E= 2.912941D-01
MO Center= 4.5D-01, 1.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.097420 2 N s 102 -8.971275 4 C px
219 8.272900 8 C py 161 -8.220947 6 C py
372 6.713177 14 N s 306 -5.850346 11 C py
103 -5.716643 4 C py 14 -5.470767 1 O s
459 -5.191188 18 H s 335 5.140246 12 C py
Vector 95 Occ=0.000000D+00 E= 2.957793D-01
MO Center= -2.0D-01, 8.2D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 11.826057 11 C pz 103 -10.685353 4 C py
161 -8.419414 6 C py 220 -7.974220 8 C pz
372 7.746662 14 N s 219 7.503531 8 C py
217 -7.332173 8 C s 45 6.867754 2 N py
72 -6.810039 3 O s 104 5.792372 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.026605D-01
MO Center= 1.3D-02, -4.4D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.922226 2 N s 220 -10.120347 8 C pz
219 -9.233301 8 C py 372 -8.896023 14 N s
102 -8.837348 4 C px 306 7.764251 11 C py
275 -7.570258 10 C s 104 -6.977254 4 C pz
14 -6.727808 1 O s 307 -6.554709 11 C pz
Vector 97 Occ=0.000000D+00 E= 3.071156D-01
MO Center= -2.5D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.681732 5 C px 372 13.416460 14 N s
307 11.867348 11 C pz 162 10.838010 6 C pz
219 -8.219512 8 C py 336 -8.258839 12 C pz
130 -8.097501 5 C s 217 7.932908 8 C s
101 -6.639482 4 C s 43 6.603002 2 N s
Vector 98 Occ=0.000000D+00 E= 3.143984D-01
MO Center= 4.9D-01, -4.6D-01, -9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.291600 8 C py 307 6.710285 11 C pz
372 6.437595 14 N s 161 -5.901559 6 C py
217 -5.648417 8 C s 131 -5.415570 5 C px
306 -4.988756 11 C py 103 -4.674319 4 C py
159 -4.545283 6 C s 275 4.565858 10 C s
Vector 99 Occ=0.000000D+00 E= 3.247277D-01
MO Center= 2.9D-01, 5.9D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.017421 2 N s 104 -5.952647 4 C pz
220 5.898515 8 C pz 372 -5.536534 14 N s
102 -4.692894 4 C px 162 4.521936 6 C pz
307 -4.477465 11 C pz 459 -3.980632 18 H s
97 -3.737789 4 C s 130 -3.353588 5 C s
Vector 100 Occ=0.000000D+00 E= 3.305166D-01
MO Center= -5.0D-01, -5.3D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.629727 10 C s 219 10.808371 8 C py
162 -7.551968 6 C pz 43 -7.269154 2 N s
336 7.234623 12 C pz 307 -6.716685 11 C pz
217 -6.227313 8 C s 160 -5.940001 6 C px
130 5.663426 5 C s 220 5.436164 8 C pz
Vector 101 Occ=0.000000D+00 E= 3.348902D-01
MO Center= 1.6D-01, -5.8D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.830988 8 C s 219 -18.112883 8 C py
103 15.042958 4 C py 162 13.559377 6 C pz
43 -13.426115 2 N s 131 12.331558 5 C px
160 12.032502 6 C px 130 -11.163591 5 C s
372 10.693390 14 N s 220 10.431482 8 C pz
Vector 102 Occ=0.000000D+00 E= 3.406279D-01
MO Center= 3.8D-01, 3.6D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 10.194420 4 C pz 217 -10.227549 8 C s
131 -9.959129 5 C px 372 9.467579 14 N s
162 -8.902446 6 C pz 219 8.589743 8 C py
220 -7.987863 8 C pz 307 7.915740 11 C pz
132 -7.212460 5 C py 160 -6.944956 6 C px
Vector 103 Occ=0.000000D+00 E= 3.456087D-01
MO Center= -5.2D-01, -5.6D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.583817 14 N s 43 7.228017 2 N s
401 -5.633170 15 O s 307 5.149653 11 C pz
304 -3.766911 11 C s 306 -3.686370 11 C py
213 -3.540849 8 C s 374 3.454429 14 N py
159 -3.366345 6 C s 102 -3.135967 4 C px
Vector 104 Occ=0.000000D+00 E= 3.533968D-01
MO Center= -4.1D-01, -3.4D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.492846 10 C s 220 8.797007 8 C pz
307 -8.224449 11 C pz 104 -7.514636 4 C pz
43 6.432426 2 N s 336 5.612585 12 C pz
133 4.287905 5 C pz 306 3.790410 11 C py
271 3.738015 10 C s 305 -3.506504 11 C px
Vector 105 Occ=0.000000D+00 E= 3.621279D-01
MO Center= -1.1D-01, -3.7D-02, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.736840 8 C pz 275 12.954418 10 C s
131 11.228085 5 C px 307 -11.091846 11 C pz
132 10.189130 5 C py 101 -9.583818 4 C s
162 9.059860 6 C pz 130 -8.938771 5 C s
160 8.939946 6 C px 217 8.015677 8 C s
Vector 106 Occ=0.000000D+00 E= 3.687814D-01
MO Center= -1.7D-01, -1.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.943324 5 C px 217 9.262542 8 C s
372 -6.942709 14 N s 132 6.420927 5 C py
162 6.291388 6 C pz 220 6.250633 8 C pz
101 -6.033858 4 C s 305 -5.934374 11 C px
103 5.824929 4 C py 307 -5.750695 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.724193D-01
MO Center= -2.2D-01, 1.1D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 12.560279 14 N s 14 -4.061088 1 O s
46 4.022596 2 N pz 336 3.842996 12 C pz
133 3.696798 5 C pz 45 -3.636400 2 N py
104 -3.465168 4 C pz 307 3.464803 11 C pz
132 -3.211972 5 C py 72 3.186399 3 O s
Vector 108 Occ=0.000000D+00 E= 3.792633D-01
MO Center= 2.1D-01, 5.5D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 9.208638 12 C pz 131 -8.144332 5 C px
217 -7.546170 8 C s 103 -6.368356 4 C py
334 5.993936 12 C px 220 -5.603306 8 C pz
101 5.549334 4 C s 130 4.981031 5 C s
219 4.999659 8 C py 374 4.881026 14 N py
Vector 109 Occ=0.000000D+00 E= 3.811589D-01
MO Center= 5.6D-01, -2.0D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.554472 5 C px 220 13.552590 8 C pz
217 11.416006 8 C s 132 9.765735 5 C py
162 9.792979 6 C pz 104 -8.738530 4 C pz
306 -8.622216 11 C py 161 -7.997200 6 C py
160 7.943650 6 C px 101 -7.587552 4 C s
Vector 110 Occ=0.000000D+00 E= 3.852037D-01
MO Center= -5.1D-01, -2.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.902344 5 C px 220 9.539398 8 C pz
130 -9.216938 5 C s 162 8.842576 6 C pz
217 8.599857 8 C s 336 -8.459634 12 C pz
160 8.225688 6 C px 275 -8.182835 10 C s
218 -8.016245 8 C px 101 -7.463737 4 C s
Vector 111 Occ=0.000000D+00 E= 3.921667D-01
MO Center= 1.2D-02, -3.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.336744 10 C s 219 7.671186 8 C py
217 -7.582076 8 C s 132 -6.816904 5 C py
305 5.682087 11 C px 159 -4.326327 6 C s
307 4.318968 11 C pz 162 -4.212214 6 C pz
459 3.887524 18 H s 131 -3.807942 5 C px
Vector 112 Occ=0.000000D+00 E= 3.941064D-01
MO Center= 2.1D-01, 5.3D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.847703 6 C py 130 8.156343 5 C s
220 -8.022411 8 C pz 219 7.916264 8 C py
104 7.127751 4 C pz 101 6.555107 4 C s
307 5.648294 11 C pz 43 -5.261728 2 N s
162 -5.242633 6 C pz 372 -5.022652 14 N s
Vector 113 Occ=0.000000D+00 E= 3.968562D-01
MO Center= 2.2D-01, 3.8D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.919022 10 C s 220 9.673452 8 C pz
219 8.764821 8 C py 132 5.412404 5 C py
307 -4.655168 11 C pz 335 4.649143 12 C py
306 -4.285543 11 C py 130 -4.081426 5 C s
162 3.834856 6 C pz 305 3.727774 11 C px
Vector 114 Occ=0.000000D+00 E= 4.015792D-01
MO Center= -2.0D-01, -1.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.754818 10 C s 220 9.993643 8 C pz
218 -9.062594 8 C px 335 -9.051453 12 C py
161 -8.318753 6 C py 162 7.717775 6 C pz
334 -7.702722 12 C px 130 -7.584272 5 C s
352 7.193286 13 H s 305 7.087665 11 C px
Vector 115 Occ=0.000000D+00 E= 4.161988D-01
MO Center= -6.5D-01, -2.7D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -15.661005 11 C pz 220 15.545950 8 C pz
103 12.448649 4 C py 217 11.550106 8 C s
372 -10.054288 14 N s 130 -9.871359 5 C s
104 -9.356618 4 C pz 162 9.372053 6 C pz
101 -8.907706 4 C s 160 8.551347 6 C px
Vector 116 Occ=0.000000D+00 E= 4.180730D-01
MO Center= 2.2D-01, 1.1D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.304713 10 C s 335 5.380203 12 C py
336 -5.070353 12 C pz 104 4.973620 4 C pz
133 -4.860248 5 C pz 305 4.650429 11 C px
352 -4.128387 13 H s 271 3.623065 10 C s
126 -3.263132 5 C s 449 3.212266 17 H s
Vector 117 Occ=0.000000D+00 E= 4.226781D-01
MO Center= -2.0D-01, -4.3D-01, 8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.578799 6 C py 217 -7.072282 8 C s
459 6.978129 18 H s 307 -6.831370 11 C pz
45 6.027771 2 N py 14 5.860014 1 O s
305 5.641791 11 C px 306 5.314628 11 C py
103 -5.198638 4 C py 162 -4.766601 6 C pz
Vector 118 Occ=0.000000D+00 E= 4.240026D-01
MO Center= -8.8D-01, -8.0D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.468666 6 C py 220 7.771648 8 C pz
307 -7.233852 11 C pz 103 6.969063 4 C py
459 6.571833 18 H s 372 -5.555414 14 N s
217 5.096904 8 C s 131 4.887224 5 C px
133 4.606252 5 C pz 335 -4.554059 12 C py
Vector 119 Occ=0.000000D+00 E= 4.336391D-01
MO Center= -2.6D-01, -1.9D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.536840 14 N py 217 7.661080 8 C s
104 -6.993433 4 C pz 131 6.413699 5 C px
219 -6.394793 8 C py 306 -6.249550 11 C py
133 6.199277 5 C pz 401 -6.106062 15 O s
430 6.118406 16 O s 449 -4.533892 17 H s
Vector 120 Occ=0.000000D+00 E= 4.386735D-01
MO Center= 2.6D-01, -3.3D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.050310 5 C py 220 8.058744 8 C pz
449 6.164552 17 H s 217 6.111933 8 C s
162 5.988836 6 C pz 336 -5.564275 12 C pz
161 -5.340255 6 C py 160 5.211495 6 C px
126 -4.989162 5 C s 102 4.812928 4 C px
Vector 121 Occ=0.000000D+00 E= 4.430209D-01
MO Center= -2.5D-01, 3.6D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.000181 12 C py 306 -8.263931 11 C py
219 8.004271 8 C py 46 -5.635565 2 N pz
72 -4.283197 3 O s 45 4.177203 2 N py
329 4.131593 12 C s 275 4.095502 10 C s
104 4.018077 4 C pz 14 3.712855 1 O s
Vector 122 Occ=0.000000D+00 E= 4.455176D-01
MO Center= -9.3D-02, 1.1D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.589819 6 C pz 132 10.401728 5 C py
131 8.930950 5 C px 219 -8.362331 8 C py
217 7.780879 8 C s 220 7.660066 8 C pz
130 -6.347844 5 C s 101 -5.910267 4 C s
305 -5.917532 11 C px 160 5.859898 6 C px
Vector 123 Occ=0.000000D+00 E= 4.512533D-01
MO Center= -5.2D-02, -3.6D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.401249 4 C pz 220 -8.774965 8 C pz
219 7.262714 8 C py 372 -7.242995 14 N s
133 -7.123612 5 C pz 374 6.852135 14 N py
336 -6.473408 12 C pz 335 5.627668 12 C py
306 -5.381545 11 C py 430 5.375247 16 O s
Vector 124 Occ=0.000000D+00 E= 4.527407D-01
MO Center= -1.1D+00, -1.5D-01, -6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.569855 10 C s 218 9.227197 8 C px
220 -7.471487 8 C pz 160 -7.019083 6 C px
375 5.677771 14 N pz 305 -5.392092 11 C px
130 5.039075 5 C s 372 -4.821949 14 N s
430 4.489056 16 O s 307 -4.424079 11 C pz
Vector 125 Occ=0.000000D+00 E= 4.582842D-01
MO Center= -1.6D+00, -7.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 13.876265 8 C pz 307 -9.541693 11 C pz
217 7.466299 8 C s 159 7.021031 6 C s
188 -4.950364 7 O s 131 4.734185 5 C px
213 4.154835 8 C s 499 -4.035132 22 H s
373 -4.010766 14 N px 248 -3.986150 9 O py
Vector 126 Occ=0.000000D+00 E= 4.638899D-01
MO Center= -5.3D-01, 6.6D-02, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.043251 8 C pz 307 -8.504942 11 C pz
43 8.212417 2 N s 14 -5.958070 1 O s
162 -5.510433 6 C pz 372 -5.235326 14 N s
102 5.072149 4 C px 104 -4.830752 4 C pz
375 4.419171 14 N pz 335 4.167476 12 C py
Vector 127 Occ=0.000000D+00 E= 4.673553D-01
MO Center= 2.6D-01, -3.5D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.877240 8 C s 103 13.920126 4 C py
219 -12.864502 8 C py 131 12.175438 5 C px
162 10.566106 6 C pz 130 -8.837931 5 C s
220 8.679417 8 C pz 101 -7.934535 4 C s
45 -7.530107 2 N py 159 7.467542 6 C s
Vector 128 Occ=0.000000D+00 E= 4.742804D-01
MO Center= -3.4D-02, -3.6D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.399531 5 C px 43 10.287689 2 N s
162 8.597941 6 C pz 217 7.066989 8 C s
336 -7.060654 12 C pz 72 -5.952280 3 O s
133 5.382010 5 C pz 449 -5.321985 17 H s
102 -4.864095 4 C px 219 -4.824345 8 C py
Vector 129 Occ=0.000000D+00 E= 4.777477D-01
MO Center= -1.9D-01, -3.2D-02, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.055194 8 C pz 131 9.097909 5 C px
217 7.535317 8 C s 43 6.966572 2 N s
372 -6.733234 14 N s 101 -6.548115 4 C s
130 -5.785865 5 C s 103 5.316686 4 C py
375 -5.307810 14 N pz 132 5.149562 5 C py
Vector 130 Occ=0.000000D+00 E= 4.815657D-01
MO Center= 9.8D-02, 4.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -12.432066 8 C pz 104 11.424302 4 C pz
131 -9.542303 5 C px 372 -9.487097 14 N s
307 8.868324 11 C pz 217 -7.891573 8 C s
130 6.788755 5 C s 162 -6.645815 6 C pz
132 -6.605522 5 C py 160 -6.546799 6 C px
Vector 131 Occ=0.000000D+00 E= 4.866477D-01
MO Center= -1.0D-01, -1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.267005 14 N s 43 7.850487 2 N s
430 -6.003226 16 O s 220 -5.730479 8 C pz
161 5.678532 6 C py 307 5.369326 11 C pz
459 4.344939 18 H s 219 -4.149578 8 C py
218 -3.994283 8 C px 335 3.971428 12 C py
Vector 132 Occ=0.000000D+00 E= 4.927483D-01
MO Center= 1.1D-01, -1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 15.857968 6 C px 131 14.674936 5 C px
217 13.507818 8 C s 220 12.131398 8 C pz
132 11.848116 5 C py 101 -10.363365 4 C s
133 9.607019 5 C pz 130 -9.426588 5 C s
162 9.404793 6 C pz 334 -9.450199 12 C px
Vector 133 Occ=0.000000D+00 E= 4.993611D-01
MO Center= -7.2D-01, -2.4D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.623840 14 N s 220 -7.842663 8 C pz
162 -7.775670 6 C pz 218 7.751249 8 C px
188 7.229585 7 O s 217 -6.952419 8 C s
307 6.490119 11 C pz 401 -6.424777 15 O s
430 -6.229853 16 O s 160 -5.827310 6 C px
Vector 134 Occ=0.000000D+00 E= 5.043156D-01
MO Center= 1.7D-02, 5.3D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.918054 14 N s 43 12.877762 2 N s
103 -8.472133 4 C py 217 -8.192729 8 C s
72 -8.135582 3 O s 131 -7.406068 5 C px
160 -7.292189 6 C px 430 -6.723554 16 O s
401 -5.726072 15 O s 45 5.508881 2 N py
center of mass
--------------
x = -0.11441509 y = -0.08254843 z = 0.03893667
moments of inertia (a.u.)
------------------
4215.509473770298 -833.274621610968 -1138.130461218637
-833.274621610968 4202.770353828724 -244.818419263015
-1138.130461218637 -244.818419263015 2946.790579507016
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.092273 7.899943 7.899943 -15.707613
1 0 1 0 -0.967668 9.056867 9.056867 -19.081402
1 0 0 1 -0.624083 -1.760779 -1.760779 2.897475
2 2 0 0 -83.695720 -417.600771 -417.600771 751.505822
2 1 1 0 -8.185169 -221.527890 -221.527890 434.870611
2 1 0 1 -9.498358 -290.557280 -290.557280 571.616202
2 0 2 0 -73.956846 -442.649224 -442.649224 811.341603
2 0 1 1 3.318831 -70.498238 -70.498238 144.315306
2 0 0 2 -90.498979 -752.378206 -752.378206 1414.257433
Saving state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_55388/dft-b3lyp-C7H7N2O6-55388.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 4755.7 date: Mon Jul 4 01:19:00 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.82147E-07
Largest S eigenvalue : 6.12260E-06
Time after variat. SCF: 4540.9
Time prior to 1st pass: 4540.9
Resetting Diis
Total DFT energy = -831.899552098572
One electron energy = -3196.863873655435
Coulomb energy = 1441.971696668380
Exchange-Corr. energy = -106.107765660232
Nuclear repulsion energy = 1029.100390548715
Numeric. integr. density = 112.000025043488
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.374341 0.700334 5.728015 0.001399 -0.000524 0.001719
2 N 3.560189 1.847677 3.865685 0.000000 0.000000 0.000000
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 4814.0 date: Mon Jul 4 01:19:58 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80569E-07
Largest S eigenvalue : 6.11956E-06
Time after variat. SCF: 4596.9
Time prior to 1st pass: 4596.9
Resetting Diis
Total DFT energy = -831.899552877570
One electron energy = -3197.289863525872
Coulomb energy = 1442.188877731533
Exchange-Corr. energy = -106.111080910522
Nuclear repulsion energy = 1029.312513827291
Numeric. integr. density = 112.000026327915
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.354341 0.700334 5.728015 -0.001333 0.000432 -0.001589
2 N 3.560189 1.847677 3.865685 0.000000 0.000000 0.000000
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 4872.3 date: Mon Jul 4 01:20:56 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80940E-07
Largest S eigenvalue : 6.12070E-06
Time after variat. SCF: 4652.7
Time prior to 1st pass: 4652.7
Resetting Diis
Total DFT energy = -831.899547880158
One electron energy = -3197.198701843100
Coulomb energy = 1442.141765665925
Exchange-Corr. energy = -106.111621936418
Nuclear repulsion energy = 1029.269010233435
Numeric. integr. density = 112.000025214445
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.710334 5.728015 -0.000449 0.002312 -0.002122
2 N 3.560189 1.847677 3.865685 0.000000 0.000000 0.000000
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 4930.6 date: Mon Jul 4 01:21:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81793E-07
Largest S eigenvalue : 6.12145E-06
Time after variat. SCF: 4708.7
Time prior to 1st pass: 4708.7
Resetting Diis
Total DFT energy = -831.899547170736
One electron energy = -3196.955237402988
Coulomb energy = 1442.018856854197
Exchange-Corr. energy = -106.107229105503
Nuclear repulsion energy = 1029.144062483558
Numeric. integr. density = 112.000026152413
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.690334 5.728015 0.000507 -0.002396 0.002235
2 N 3.560189 1.847677 3.865685 0.000000 0.000000 0.000000
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 4988.9 date: Mon Jul 4 01:22:53 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81788E-07
Largest S eigenvalue : 6.12089E-06
Time after variat. SCF: 4764.6
Time prior to 1st pass: 4764.6
Resetting Diis
Total DFT energy = -831.899538969165
One electron energy = -3196.723968934552
Coulomb energy = 1441.901366728417
Exchange-Corr. energy = -106.105782841290
Nuclear repulsion energy = 1029.028846078260
Numeric. integr. density = 112.000026147924
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.738015 0.001650 -0.002179 0.003992
2 N 3.560189 1.847677 3.865685 0.000000 0.000000 0.000000
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 5047.1 date: Mon Jul 4 01:23:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80936E-07
Largest S eigenvalue : 6.12127E-06
Time after variat. SCF: 4820.5
Time prior to 1st pass: 4820.5
Resetting Diis
Total DFT energy = -831.899539992045
One electron energy = -3197.431728984500
Coulomb energy = 1442.260448940247
Exchange-Corr. energy = -106.113123495849
Nuclear repulsion energy = 1029.384863548057
Numeric. integr. density = 112.000025233828
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.718015 -0.001643 0.002163 -0.003944
2 N 3.560189 1.847677 3.865685 0.000000 0.000000 0.000000
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 5105.4 date: Mon Jul 4 01:24:49 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.79072E-07
Largest S eigenvalue : 6.12167E-06
Time after variat. SCF: 4876.4
Time prior to 1st pass: 4876.4
Resetting Diis
Total DFT energy = -831.899537344852
One electron energy = -3197.014056538241
Coulomb energy = 1442.050519316558
Exchange-Corr. energy = -106.110566279691
Nuclear repulsion energy = 1029.174566156523
Numeric. integr. density = 112.000025130075
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 -0.001569 0.000363 -0.001215
2 N 3.570189 1.847677 3.865685 0.004401 0.001293 0.001415
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 5166.9 date: Mon Jul 4 01:25:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.83781E-07
Largest S eigenvalue : 6.12075E-06
Time after variat. SCF: 4934.7
Time prior to 1st pass: 4934.7
Resetting Diis
Total DFT energy = -831.899537126882
One electron energy = -3197.136493205125
Coulomb energy = 1442.107001996723
Exchange-Corr. energy = -106.108284963850
Nuclear repulsion energy = 1029.238239045371
Numeric. integr. density = 112.000026222828
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.001638 -0.000452 0.001344
2 N 3.550189 1.847677 3.865685 -0.004430 -0.001151 -0.001560
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 5228.3 date: Mon Jul 4 01:26:52 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.79269E-07
Largest S eigenvalue : 6.12111E-06
Time after variat. SCF: 4992.8
Time prior to 1st pass: 4992.8
Resetting Diis
Total DFT energy = -831.899523784662
One electron energy = -3197.045552716410
Coulomb energy = 1442.065927692115
Exchange-Corr. energy = -106.110221785832
Nuclear repulsion energy = 1029.190323025466
Numeric. integr. density = 112.000024692365
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000438 -0.001907 0.001398
2 N 3.560189 1.857677 3.865685 0.001254 0.007041 -0.002180
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 5289.4 date: Mon Jul 4 01:27:53 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.83541E-07
Largest S eigenvalue : 6.12107E-06
Time after variat. SCF: 5050.9
Time prior to 1st pass: 5050.9
Resetting Diis
Total DFT energy = -831.899525749649
One electron energy = -3197.110175757974
Coulomb energy = 1442.096037364997
Exchange-Corr. energy = -106.108662054857
Nuclear repulsion energy = 1029.223274698185
Numeric. integr. density = 112.000026689693
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 -0.000383 0.001822 -0.001282
2 N 3.560189 1.837677 3.865685 -0.001188 -0.006750 0.001997
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 5350.9 date: Mon Jul 4 01:28:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.74612E-07
Largest S eigenvalue : 6.12188E-06
Time after variat. SCF: 5109.1
Time prior to 1st pass: 5109.1
Resetting Diis
Total DFT energy = -831.899530525882
One electron energy = -3197.018678501777
Coulomb energy = 1442.052954231534
Exchange-Corr. energy = -106.110342106353
Nuclear repulsion energy = 1029.176535850713
Numeric. integr. density = 112.000025944481
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 -0.001266 0.001326 -0.003359
2 N 3.560189 1.847677 3.875685 0.001513 -0.002045 0.005864
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 5412.2 date: Mon Jul 4 01:29:56 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88102E-07
Largest S eigenvalue : 6.12035E-06
Time after variat. SCF: 5167.3
Time prior to 1st pass: 5167.3
Resetting Diis
Total DFT energy = -831.899529093580
One electron energy = -3197.135963558976
Coulomb energy = 1442.108202925278
Exchange-Corr. energy = -106.108516403489
Nuclear repulsion energy = 1029.236747943607
Numeric. integr. density = 112.000025425077
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.001279 -0.001354 0.003417
2 N 3.560189 1.847677 3.855685 -0.001473 0.002140 -0.005931
3 O 4.375274 3.936529 3.229010 0.000000 0.000000 0.000000
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 5473.6 date: Mon Jul 4 01:30:58 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.82874E-07
Largest S eigenvalue : 6.12042E-06
Time after variat. SCF: 5225.4
Time prior to 1st pass: 5225.4
Resetting Diis
Total DFT energy = -831.899552634930
One electron energy = -3196.860292225826
Coulomb energy = 1441.970016060203
Exchange-Corr. energy = -106.107743731761
Nuclear repulsion energy = 1029.098467262454
Numeric. integr. density = 112.000025425210
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000431 0.000081 0.000124
2 N 3.560189 1.847677 3.865685 -0.001576 -0.001278 0.000018
3 O 4.385274 3.936529 3.229010 0.001333 0.001681 -0.000031
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 5536.6 date: Mon Jul 4 01:32:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.79858E-07
Largest S eigenvalue : 6.12187E-06
Time after variat. SCF: 5284.9
Time prior to 1st pass: 5284.9
Resetting Diis
Total DFT energy = -831.899552529499
One electron energy = -3197.293524584355
Coulomb energy = 1442.190644586218
Exchange-Corr. energy = -106.111102829997
Nuclear repulsion energy = 1029.314430298636
Numeric. integr. density = 112.000025900884
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 -0.000363 -0.000186 0.000032
2 N 3.560189 1.847677 3.865685 0.001577 0.001471 -0.000180
3 O 4.365274 3.936529 3.229010 -0.001357 -0.001762 0.000061
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 5599.7 date: Mon Jul 4 01:33:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.82339E-07
Largest S eigenvalue : 6.12029E-06
Time after variat. SCF: 5344.8
Time prior to 1st pass: 5344.8
Resetting Diis
Total DFT energy = -831.899535411884
One electron energy = -3196.714738228515
Coulomb energy = 1441.896854255955
Exchange-Corr. energy = -106.105363420282
Nuclear repulsion energy = 1029.023711980958
Numeric. integr. density = 112.000025638552
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000047 -0.000678 0.000790
2 N 3.560189 1.847677 3.865685 -0.001296 -0.003765 0.000706
3 O 4.375274 3.946529 3.229010 0.001664 0.004767 -0.001432
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 5663.1 date: Mon Jul 4 01:34:07 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80384E-07
Largest S eigenvalue : 6.12189E-06
Time after variat. SCF: 5404.9
Time prior to 1st pass: 5404.9
Resetting Diis
Total DFT energy = -831.899534439025
One electron energy = -3197.441453342683
Coulomb energy = 1442.265246387817
Exchange-Corr. energy = -106.113565517105
Nuclear repulsion energy = 1029.390238032946
Numeric. integr. density = 112.000025728776
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000024 0.000584 -0.000643
2 N 3.560189 1.847677 3.865685 0.001365 0.004090 -0.000921
3 O 4.375274 3.926529 3.229010 -0.001766 -0.004990 0.001526
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 5726.0 date: Mon Jul 4 01:35:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.83007E-07
Largest S eigenvalue : 6.12245E-06
Time after variat. SCF: 5464.5
Time prior to 1st pass: 5464.5
Resetting Diis
Total DFT energy = -831.899552130035
One electron energy = -3197.084305836600
Coulomb energy = 1442.083334674057
Exchange-Corr. energy = -106.110617056953
Nuclear repulsion energy = 1029.212036089460
Numeric. integr. density = 112.000026054731
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000166 0.000808 -0.000149
2 N 3.560189 1.847677 3.865685 0.000080 0.000891 -0.001404
3 O 4.375274 3.936529 3.239010 -0.000058 -0.001518 0.001414
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 5789.5 date: Mon Jul 4 01:36:13 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.79722E-07
Largest S eigenvalue : 6.11979E-06
Time after variat. SCF: 5524.6
Time prior to 1st pass: 5524.6
Resetting Diis
Total DFT energy = -831.899552409260
One electron energy = -3197.068583383367
Coulomb energy = 1442.076451366102
Exchange-Corr. energy = -106.108223459874
Nuclear repulsion energy = 1029.200803067879
Numeric. integr. density = 112.000025294842
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 -0.000093 -0.000902 0.000309
2 N 3.560189 1.847677 3.865685 -0.000084 -0.000719 0.001247
3 O 4.375274 3.936529 3.219010 0.000034 0.001454 -0.001389
4 C 1.556318 0.677312 2.351136 0.000000 0.000000 0.000000
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 5852.3 date: Mon Jul 4 01:37:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.87059E-07
Largest S eigenvalue : 6.14223E-06
Time after variat. SCF: 5584.1
Time prior to 1st pass: 5584.1
Resetting Diis
Total DFT energy = -831.899542741953
One electron energy = -3197.030025612671
Coulomb energy = 1442.053827302331
Exchange-Corr. energy = -106.109191073477
Nuclear repulsion energy = 1029.185846641864
Numeric. integr. density = 112.000025162470
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 -0.000068 -0.000016 -0.000312
2 N 3.560189 1.847677 3.865685 -0.000917 0.000035 -0.000162
3 O 4.375274 3.936529 3.229010 -0.000122 -0.000425 -0.000036
4 C 1.566318 0.677312 2.351136 0.003261 0.001399 0.001278
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 5918.2 date: Mon Jul 4 01:38:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.76427E-07
Largest S eigenvalue : 6.10416E-06
Time after variat. SCF: 5646.4
Time prior to 1st pass: 5646.4
Resetting Diis
Total DFT energy = -831.899543551075
One electron energy = -3197.122880670408
Coulomb energy = 1442.105763989970
Exchange-Corr. energy = -106.109686194752
Nuclear repulsion energy = 1029.227259324114
Numeric. integr. density = 112.000026211809
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000137 -0.000086 0.000464
2 N 3.560189 1.847677 3.865685 0.000890 0.000118 -0.000019
3 O 4.375274 3.936529 3.229010 0.000098 0.000367 0.000064
4 C 1.546318 0.677312 2.351136 -0.003205 -0.001259 -0.001293
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 5984.2 date: Mon Jul 4 01:39:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.83844E-07
Largest S eigenvalue : 6.10701E-06
Time after variat. SCF: 5708.7
Time prior to 1st pass: 5708.7
Resetting Diis
Total DFT energy = -831.899530472203
One electron energy = -3197.049746728974
Coulomb energy = 1442.063536452093
Exchange-Corr. energy = -106.109041205117
Nuclear repulsion energy = 1029.195721009796
Numeric. integr. density = 112.000025793392
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000135 0.000100 0.000219
2 N 3.560189 1.847677 3.865685 -0.000038 -0.000895 -0.000032
3 O 4.375274 3.936529 3.229010 -0.000444 -0.000389 -0.000072
4 C 1.556318 0.687312 2.351136 0.001326 0.005643 -0.002093
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 6050.2 date: Mon Jul 4 01:40:34 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.79060E-07
Largest S eigenvalue : 6.13742E-06
Time after variat. SCF: 5771.1
Time prior to 1st pass: 5771.1
Resetting Diis
Total DFT energy = -831.899531934653
One electron energy = -3197.103250985835
Coulomb energy = 1442.096011904891
Exchange-Corr. energy = -106.109835923918
Nuclear repulsion energy = 1029.217543070209
Numeric. integr. density = 112.000025465932
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 -0.000063 -0.000199 -0.000064
2 N 3.560189 1.847677 3.865685 0.000023 0.001040 -0.000123
3 O 4.375274 3.936529 3.229010 0.000423 0.000349 0.000097
4 C 1.556318 0.667312 2.351136 -0.001334 -0.005572 0.002069
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 6116.0 date: Mon Jul 4 01:41:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00239E-06
Largest S eigenvalue : 6.15247E-06
Time after variat. SCF: 5833.5
Time prior to 1st pass: 5833.5
Resetting Diis
Total DFT energy = -831.899534563491
One electron energy = -3197.020012052583
Coulomb energy = 1442.050155993679
Exchange-Corr. energy = -106.109154629612
Nuclear repulsion energy = 1029.179476125025
Numeric. integr. density = 112.000024036320
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 -0.000400 0.000047 -0.000330
2 N 3.560189 1.847677 3.865685 -0.000084 0.000147 -0.000986
3 O 4.375274 3.936529 3.229010 -0.000046 -0.000082 0.000198
4 C 1.556318 0.677312 2.361136 0.001301 -0.001989 0.004951
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 6182.3 date: Mon Jul 4 01:42:46 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.60658E-07
Largest S eigenvalue : 6.09933E-06
Time after variat. SCF: 5896.2
Time prior to 1st pass: 5896.2
Resetting Diis
Total DFT energy = -831.899534017543
One electron energy = -3197.133017599898
Coulomb energy = 1442.109387443360
Exchange-Corr. energy = -106.109744412843
Nuclear repulsion energy = 1029.233840551838
Numeric. integr. density = 112.000027213015
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000461 -0.000144 0.000475
2 N 3.560189 1.847677 3.865685 0.000065 0.000001 0.000827
3 O 4.375274 3.936529 3.229010 0.000027 0.000035 -0.000171
4 C 1.556318 0.677312 2.341136 -0.001274 0.002183 -0.005048
5 C 0.586028 -1.626986 3.116418 0.000000 0.000000 0.000000
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 6248.2 date: Mon Jul 4 01:43:52 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81621E-07
Largest S eigenvalue : 6.09434E-06
Time after variat. SCF: 5958.6
Time prior to 1st pass: 5958.6
Resetting Diis
Total DFT energy = -831.899537982317
One electron energy = -3197.020415692344
Coulomb energy = 1442.053200045041
Exchange-Corr. energy = -106.109401777101
Nuclear repulsion energy = 1029.177079442086
Numeric. integr. density = 112.000027147860
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000118 0.000105
2 N 3.560189 1.847677 3.865685 -0.000261 -0.000196 -0.000070
3 O 4.375274 3.936529 3.229010 -0.000020 -0.000049 -0.000034
4 C 1.556318 0.677312 2.351136 -0.001076 -0.000779 0.000010
5 C 0.596028 -1.626986 3.116418 0.004257 0.001284 0.001785
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 6316.1 date: Mon Jul 4 01:45:00 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81017E-07
Largest S eigenvalue : 6.14815E-06
Time after variat. SCF: 6023.0
Time prior to 1st pass: 6023.0
Resetting Diis
Total DFT energy = -831.899537675171
One electron energy = -3197.133098254980
Coulomb energy = 1442.106830042738
Exchange-Corr. energy = -106.109478324819
Nuclear repulsion energy = 1029.236208861890
Numeric. integr. density = 112.000024293463
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000032 0.000021 0.000045
2 N 3.560189 1.847677 3.865685 0.000263 0.000353 -0.000078
3 O 4.375274 3.936529 3.229010 -0.000004 -0.000002 0.000060
4 C 1.556318 0.677312 2.351136 0.001102 0.000896 -0.000044
5 C 0.576028 -1.626986 3.116418 -0.004331 -0.001360 -0.001828
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 6384.4 date: Mon Jul 4 01:46:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.78180E-07
Largest S eigenvalue : 6.10583E-06
Time after variat. SCF: 6087.3
Time prior to 1st pass: 6087.3
Resetting Diis
Total DFT energy = -831.899532525928
One electron energy = -3197.221842213423
Coulomb energy = 1442.154930554910
Exchange-Corr. energy = -106.110419329270
Nuclear repulsion energy = 1029.277798461856
Numeric. integr. density = 112.000026393232
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000051 -0.000114 0.000147
2 N 3.560189 1.847677 3.865685 -0.000302 -0.000079 -0.000220
3 O 4.375274 3.936529 3.229010 0.000020 0.000043 0.000003
4 C 1.556318 0.677312 2.351136 -0.000930 -0.002708 0.000807
5 C 0.586028 -1.616986 3.116418 0.001338 0.005393 -0.002278
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 6452.7 date: Mon Jul 4 01:47:17 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.84478E-07
Largest S eigenvalue : 6.13687E-06
Time after variat. SCF: 6151.8
Time prior to 1st pass: 6151.8
Resetting Diis
Total DFT energy = -831.899532242079
One electron energy = -3196.931334430422
Coulomb energy = 1442.004769302779
Exchange-Corr. energy = -106.108481246764
Nuclear repulsion energy = 1029.135514132327
Numeric. integr. density = 112.000024868544
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000021 0.000014 0.000010
2 N 3.560189 1.847677 3.865685 0.000297 0.000243 0.000065
3 O 4.375274 3.936529 3.229010 -0.000043 -0.000095 0.000025
4 C 1.556318 0.677312 2.351136 0.000914 0.002764 -0.000819
5 C 0.586028 -1.636986 3.116418 -0.001310 -0.005366 0.002243
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 6521.3 date: Mon Jul 4 01:48:25 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.76245E-07
Largest S eigenvalue : 6.15814E-06
Time after variat. SCF: 6216.5
Time prior to 1st pass: 6216.5
Resetting Diis
Total DFT energy = -831.899536814809
One electron energy = -3196.915225608445
Coulomb energy = 1441.998931241502
Exchange-Corr. energy = -106.108982317934
Nuclear repulsion energy = 1029.125739870067
Numeric. integr. density = 112.000026336288
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 -0.000001 -0.000076 0.000073
2 N 3.560189 1.847677 3.865685 -0.000049 -0.000104 -0.000013
3 O 4.375274 3.936529 3.229010 -0.000064 -0.000058 -0.000002
4 C 1.556318 0.677312 2.351136 0.000123 0.001091 -0.001155
5 C 0.586028 -1.626986 3.126418 0.001811 -0.002312 0.004490
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 6589.4 date: Mon Jul 4 01:49:33 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.86630E-07
Largest S eigenvalue : 6.08457E-06
Time after variat. SCF: 6280.6
Time prior to 1st pass: 6280.6
Resetting Diis
Total DFT energy = -831.899536988646
One electron energy = -3197.237998673095
Coulomb energy = 1442.160990625494
Exchange-Corr. energy = -106.109874898662
Nuclear repulsion energy = 1029.287345957616
Numeric. integr. density = 112.000024908677
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000071 -0.000024 0.000082
2 N 3.560189 1.847677 3.865685 0.000047 0.000268 -0.000142
3 O 4.375274 3.936529 3.229010 0.000041 0.000006 0.000030
4 C 1.556318 0.677312 2.351136 -0.000103 -0.000967 0.001110
5 C 0.586028 -1.626986 3.106418 -0.001800 0.002215 -0.004466
6 C -1.725133 -2.597532 1.895112 0.000000 0.000000 0.000000
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 6657.5 date: Mon Jul 4 01:50:41 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.77955E-07
Largest S eigenvalue : 6.12590E-06
Time after variat. SCF: 6345.0
Time prior to 1st pass: 6345.0
Resetting Diis
Total DFT energy = -831.899543834847
One electron energy = -3197.112430188694
Coulomb energy = 1442.095927846698
Exchange-Corr. energy = -106.109476373882
Nuclear repulsion energy = 1029.226434881032
Numeric. integr. density = 112.000024817479
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000047 -0.000042 0.000102
2 N 3.560189 1.847677 3.865685 0.000040 0.000046 -0.000105
3 O 4.375274 3.936529 3.229010 -0.000006 -0.000008 0.000024
4 C 1.556318 0.677312 2.351136 -0.000120 -0.000114 0.000022
5 C 0.586028 -1.626986 3.116418 -0.001664 -0.000448 -0.000709
6 C -1.715133 -2.597532 1.895112 0.003142 0.000941 0.001024
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 6728.2 date: Mon Jul 4 01:51:52 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.84753E-07
Largest S eigenvalue : 6.11648E-06
Time after variat. SCF: 6411.2
Time prior to 1st pass: 6411.2
Resetting Diis
Total DFT energy = -831.899542778109
One electron energy = -3197.041324430855
Coulomb energy = 1442.064323299447
Exchange-Corr. energy = -106.109431787904
Nuclear repulsion energy = 1029.186890141204
Numeric. integr. density = 112.000026498346
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000029 -0.000065 0.000065
2 N 3.560189 1.847677 3.865685 -0.000044 0.000123 -0.000056
3 O 4.375274 3.936529 3.229010 -0.000014 -0.000039 0.000003
4 C 1.556318 0.677312 2.351136 0.000143 0.000255 -0.000073
5 C 0.586028 -1.626986 3.116418 0.001605 0.000367 0.000662
6 C -1.735133 -2.597532 1.895112 -0.003241 -0.000878 -0.001008
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 6798.3 date: Mon Jul 4 01:53:02 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.83319E-07
Largest S eigenvalue : 6.10835E-06
Time after variat. SCF: 6477.2
Time prior to 1st pass: 6477.2
Resetting Diis
Total DFT energy = -831.899528028936
One electron energy = -3197.237043491958
Coulomb energy = 1442.159541701384
Exchange-Corr. energy = -106.109587773762
Nuclear repulsion energy = 1029.287561535399
Numeric. integr. density = 112.000024542384
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000040 -0.000028 0.000061
2 N 3.560189 1.847677 3.865685 -0.000037 0.000044 0.000001
3 O 4.375274 3.936529 3.229010 -0.000029 -0.000049 -0.000002
4 C 1.556318 0.677312 2.351136 -0.000246 -0.000103 -0.000157
5 C 0.586028 -1.626986 3.116418 -0.000490 -0.001126 -0.000087
6 C -1.725133 -2.587532 1.895112 0.000860 0.006248 -0.000407
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 6870.5 date: Mon Jul 4 01:54:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.79373E-07
Largest S eigenvalue : 6.13384E-06
Time after variat. SCF: 6543.5
Time prior to 1st pass: 6543.5
Resetting Diis
Total DFT energy = -831.899527599010
One electron energy = -3196.915993200691
Coulomb energy = 1442.000325982669
Exchange-Corr. energy = -106.109262099976
Nuclear repulsion energy = 1029.125401718988
Numeric. integr. density = 112.000026842390
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000027 -0.000068 0.000088
2 N 3.560189 1.847677 3.865685 0.000038 0.000116 -0.000150
3 O 4.375274 3.936529 3.229010 0.000005 -0.000004 0.000030
4 C 1.556318 0.677312 2.351136 0.000263 0.000225 0.000119
5 C 0.586028 -1.626986 3.116418 0.000475 0.001077 0.000065
6 C -1.725133 -2.607532 1.895112 -0.000964 -0.006347 0.000407
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 6940.9 date: Mon Jul 4 01:55:25 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.83283E-07
Largest S eigenvalue : 6.15702E-06
Time after variat. SCF: 6609.9
Time prior to 1st pass: 6609.9
Resetting Diis
Total DFT energy = -831.899537953309
One electron energy = -3196.981678733383
Coulomb energy = 1442.033719395569
Exchange-Corr. energy = -106.109356797175
Nuclear repulsion energy = 1029.157778181680
Numeric. integr. density = 112.000025667200
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000021 -0.000047 0.000062
2 N 3.560189 1.847677 3.865685 0.000024 0.000098 -0.000042
3 O 4.375274 3.936529 3.229010 -0.000026 -0.000036 0.000017
4 C 1.556318 0.677312 2.351136 0.000069 -0.000107 0.000151
5 C 0.586028 -1.626986 3.116418 -0.000805 0.000018 -0.001109
6 C -1.725133 -2.597532 1.905112 0.000969 -0.000376 0.004272
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 7011.0 date: Mon Jul 4 01:56:35 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.79414E-07
Largest S eigenvalue : 6.08887E-06
Time after variat. SCF: 6676.1
Time prior to 1st pass: 6676.1
Resetting Diis
Total DFT energy = -831.899537403678
One electron energy = -3197.173020168869
Coulomb energy = 1442.127431329264
Exchange-Corr. energy = -106.109568841865
Nuclear repulsion energy = 1029.255620277791
Numeric. integr. density = 112.000025781586
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000046 -0.000047 0.000085
2 N 3.560189 1.847677 3.865685 -0.000031 0.000043 -0.000100
3 O 4.375274 3.936529 3.229010 0.000010 -0.000000 0.000007
4 C 1.556318 0.677312 2.351136 -0.000046 0.000244 -0.000195
5 C 0.586028 -1.626986 3.116418 0.000777 -0.000083 0.001085
6 C -1.725133 -2.597532 1.885112 -0.001065 0.000433 -0.004379
7 O -4.109266 -1.812056 3.234846 0.000000 0.000000 0.000000
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 7080.9 date: Mon Jul 4 01:57:45 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81407E-07
Largest S eigenvalue : 6.11964E-06
Time after variat. SCF: 6742.2
Time prior to 1st pass: 6742.2
Resetting Diis
Total DFT energy = -831.899551601451
One electron energy = -3197.375068369321
Coulomb energy = 1442.233558740969
Exchange-Corr. energy = -106.111410897153
Nuclear repulsion energy = 1029.353368924054
Numeric. integr. density = 112.000026228118
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000023 -0.000059 0.000065
2 N 3.560189 1.847677 3.865685 0.000026 0.000097 -0.000075
3 O 4.375274 3.936529 3.229010 -0.000019 -0.000032 0.000008
4 C 1.556318 0.677312 2.351136 0.000017 0.000182 -0.000074
5 C 0.586028 -1.626986 3.116418 -0.000520 -0.000067 0.000022
6 C -1.725133 -2.597532 1.895112 -0.000611 -0.000110 0.000027
7 O -4.099266 -1.812056 3.234846 0.001571 0.000171 -0.000620
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 7152.4 date: Mon Jul 4 01:58:56 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81318E-07
Largest S eigenvalue : 6.12252E-06
Time after variat. SCF: 6810.0
Time prior to 1st pass: 6810.0
Resetting Diis
Total DFT energy = -831.899551367993
One electron energy = -3196.779085924628
Coulomb energy = 1441.926959551218
Exchange-Corr. energy = -106.107487211402
Nuclear repulsion energy = 1029.060062216819
Numeric. integr. density = 112.000025085055
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000050 -0.000044 0.000096
2 N 3.560189 1.847677 3.865685 -0.000029 0.000070 -0.000084
3 O 4.375274 3.936529 3.229010 -0.000002 -0.000019 0.000020
4 C 1.556318 0.677312 2.351136 0.000006 -0.000043 0.000025
5 C 0.586028 -1.626986 3.116418 0.000499 0.000009 -0.000040
6 C -1.725133 -2.597532 1.895112 0.000473 0.000133 -0.000036
7 O -4.119266 -1.812056 3.234846 -0.001550 -0.000191 0.000562
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 7223.7 date: Mon Jul 4 02:00:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80973E-07
Largest S eigenvalue : 6.11970E-06
Time after variat. SCF: 6877.1
Time prior to 1st pass: 6877.1
Resetting Diis
Total DFT energy = -831.899529504503
One electron energy = -3197.127380223654
Coulomb energy = 1442.105299507622
Exchange-Corr. energy = -106.111452648196
Nuclear repulsion energy = 1029.234003859724
Numeric. integr. density = 112.000026766071
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000034 -0.000047 0.000074
2 N 3.560189 1.847677 3.865685 0.000001 0.000083 -0.000075
3 O 4.375274 3.936529 3.229010 -0.000006 -0.000021 0.000015
4 C 1.556318 0.677312 2.351136 -0.000008 0.000073 -0.000028
5 C 0.586028 -1.626986 3.116418 -0.000049 0.000074 0.000032
6 C -1.725133 -2.597532 1.895112 0.000080 -0.000832 -0.000107
7 O -4.109266 -1.802056 3.234846 0.000183 0.005990 0.000466
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 7294.8 date: Mon Jul 4 02:01:19 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81754E-07
Largest S eigenvalue : 6.12247E-06
Time after variat. SCF: 6944.2
Time prior to 1st pass: 6944.2
Resetting Diis
Total DFT energy = -831.899530156008
One electron energy = -3197.024384485799
Coulomb energy = 1442.053148323258
Exchange-Corr. energy = -106.107459387498
Nuclear repulsion energy = 1029.179165394031
Numeric. integr. density = 112.000024619684
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000037 -0.000053 0.000082
2 N 3.560189 1.847677 3.865685 -0.000005 0.000078 -0.000080
3 O 4.375274 3.936529 3.229010 -0.000014 -0.000027 0.000012
4 C 1.556318 0.677312 2.351136 0.000031 0.000061 -0.000018
5 C 0.586028 -1.626986 3.116418 0.000035 -0.000131 -0.000053
6 C -1.725133 -2.597532 1.895112 -0.000184 0.000845 0.000080
7 O -4.109266 -1.822056 3.234846 -0.000180 -0.005782 -0.000480
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 7365.9 date: Mon Jul 4 02:02:30 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81527E-07
Largest S eigenvalue : 6.11961E-06
Time after variat. SCF: 7011.5
Time prior to 1st pass: 7011.5
Resetting Diis
Total DFT energy = -831.899555520978
One electron energy = -3196.866405334115
Coulomb energy = 1441.972644717657
Exchange-Corr. energy = -106.108634036886
Nuclear repulsion energy = 1029.102839132366
Numeric. integr. density = 112.000026082456
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000044 -0.000056 0.000092
2 N 3.560189 1.847677 3.865685 -0.000030 0.000083 -0.000101
3 O 4.375274 3.936529 3.229010 0.000008 -0.000006 0.000019
4 C 1.556318 0.677312 2.351136 -0.000002 0.000108 -0.000054
5 C 0.586028 -1.626986 3.116418 0.000029 -0.000044 0.000131
6 C -1.725133 -2.597532 1.895112 0.000018 0.000039 -0.000475
7 O -4.109266 -1.812056 3.244846 -0.000592 0.000466 0.000759
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 7437.5 date: Mon Jul 4 02:03:41 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81195E-07
Largest S eigenvalue : 6.12252E-06
Time after variat. SCF: 7079.2
Time prior to 1st pass: 7079.2
Resetting Diis
Total DFT energy = -831.899554738074
One electron energy = -3197.289513306061
Coulomb energy = 1442.190141255755
Exchange-Corr. energy = -106.110429902517
Nuclear repulsion energy = 1029.310247214750
Numeric. integr. density = 112.000025243750
Total iterative time = 29.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000017 -0.000027 0.000039
2 N 3.560189 1.847677 3.865685 0.000022 0.000028 -0.000021
3 O 4.375274 3.936529 3.229010 -0.000017 -0.000015 0.000002
4 C 1.556318 0.677312 2.351136 0.000018 0.000018 0.000010
5 C 0.586028 -1.626986 3.116418 -0.000038 -0.000006 -0.000156
6 C -1.725133 -2.597532 1.895112 -0.000118 -0.000022 0.000462
7 O -4.109266 -1.812056 3.224846 0.000583 -0.000468 -0.000809
8 C -1.736596 -1.852042 -0.809024 0.000000 0.000000 0.000000
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 7488.8 date: Mon Jul 4 02:04:33 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.82342E-07
Largest S eigenvalue : 6.11341E-06
Time after variat. SCF: 7126.8
Time prior to 1st pass: 7126.8
Resetting Diis
Total DFT energy = -831.899545972856
One electron energy = -3197.110708039869
Coulomb energy = 1442.097153712194
Exchange-Corr. energy = -106.109284772173
Nuclear repulsion energy = 1029.223293126992
Numeric. integr. density = 112.000027133248
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000039 -0.000060 0.000086
2 N 3.560189 1.847677 3.865685 -0.000036 0.000064 -0.000093
3 O 4.375274 3.936529 3.229010 0.000005 0.000002 0.000008
4 C 1.556318 0.677312 2.351136 0.000021 0.000044 0.000008
5 C 0.586028 -1.626986 3.116418 -0.000126 0.000026 -0.000165
6 C -1.725133 -2.597532 1.895112 -0.000523 -0.000085 0.000016
7 O -4.109266 -1.812056 3.234846 -0.000131 -0.000032 0.000256
8 C -1.726596 -1.852042 -0.809024 0.002680 0.002172 0.000254
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 7561.1 date: Mon Jul 4 02:05:45 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80310E-07
Largest S eigenvalue : 6.13168E-06
Time after variat. SCF: 7195.3
Time prior to 1st pass: 7195.3
Resetting Diis
Total DFT energy = -831.899545758119
One electron energy = -3197.041777814637
Coulomb energy = 1442.062331997576
Exchange-Corr. energy = -106.109555538551
Nuclear repulsion energy = 1029.189455597494
Numeric. integr. density = 112.000024170746
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000031 -0.000038 0.000068
2 N 3.560189 1.847677 3.865685 0.000030 0.000090 -0.000058
3 O 4.375274 3.936529 3.229010 -0.000022 -0.000045 0.000019
4 C 1.556318 0.677312 2.351136 0.000001 0.000091 -0.000055
5 C 0.586028 -1.626986 3.116418 0.000107 -0.000087 0.000143
6 C -1.725133 -2.597532 1.895112 0.000425 0.000101 -0.000048
7 O -4.109266 -1.812056 3.234846 0.000116 0.000047 -0.000288
8 C -1.746596 -1.852042 -0.809024 -0.002687 -0.002104 -0.000396
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 7634.1 date: Mon Jul 4 02:06:58 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.76232E-07
Largest S eigenvalue : 6.12332E-06
Time after variat. SCF: 7264.1
Time prior to 1st pass: 7264.1
Resetting Diis
Total DFT energy = -831.899531618876
One electron energy = -3197.141812480919
Coulomb energy = 1442.113275886449
Exchange-Corr. energy = -106.109744919518
Nuclear repulsion energy = 1029.238749895113
Numeric. integr. density = 112.000026446112
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000044 -0.000074 0.000111
2 N 3.560189 1.847677 3.865685 -0.000067 0.000034 -0.000135
3 O 4.375274 3.936529 3.229010 0.000004 0.000018 -0.000001
4 C 1.556318 0.677312 2.351136 0.000091 0.000067 0.000146
5 C 0.586028 -1.626986 3.116418 -0.000002 0.000031 -0.000205
6 C -1.725133 -2.597532 1.895112 -0.000220 -0.001004 0.000254
7 O -4.109266 -1.812056 3.234846 -0.000059 0.000092 0.000013
8 C -1.736596 -1.842042 -0.809024 0.002146 0.005507 -0.000378
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 7707.0 date: Mon Jul 4 02:08:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.86414E-07
Largest S eigenvalue : 6.11900E-06
Time after variat. SCF: 7333.1
Time prior to 1st pass: 7333.1
Resetting Diis
Total DFT energy = -831.899532527981
One electron energy = -3197.011961298720
Coulomb energy = 1442.046851899121
Exchange-Corr. energy = -106.109042025959
Nuclear repulsion energy = 1029.174618897577
Numeric. integr. density = 112.000024902243
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000023 -0.000020 0.000037
2 N 3.560189 1.847677 3.865685 0.000065 0.000109 -0.000004
3 O 4.375274 3.936529 3.229010 -0.000020 -0.000054 0.000025
4 C 1.556318 0.677312 2.351136 -0.000070 0.000065 -0.000189
5 C 0.586028 -1.626986 3.116418 -0.000015 -0.000091 0.000185
6 C -1.725133 -2.597532 1.895112 0.000125 0.001017 -0.000286
7 O -4.109266 -1.812056 3.234846 0.000046 -0.000077 -0.000045
8 C -1.736596 -1.862042 -0.809024 -0.002126 -0.005374 0.000206
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 7779.5 date: Mon Jul 4 02:09:23 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80524E-07
Largest S eigenvalue : 6.06632E-06
Time after variat. SCF: 7401.7
Time prior to 1st pass: 7401.7
Resetting Diis
Total DFT energy = -831.899533536460
One electron energy = -3197.072610585982
Coulomb energy = 1442.077349374366
Exchange-Corr. energy = -106.109156036292
Nuclear repulsion energy = 1029.204883711448
Numeric. integr. density = 112.000024060377
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000030 -0.000024 0.000054
2 N 3.560189 1.847677 3.865685 0.000028 0.000066 -0.000032
3 O 4.375274 3.936529 3.229010 -0.000006 -0.000020 0.000014
4 C 1.556318 0.677312 2.351136 -0.000050 0.000016 -0.000110
5 C 0.586028 -1.626986 3.116418 -0.000032 -0.000045 -0.000114
6 C -1.725133 -2.597532 1.895112 -0.000125 0.000467 -0.001931
7 O -4.109266 -1.812056 3.234846 0.000268 -0.000000 -0.000346
8 C -1.736596 -1.852042 -0.799024 0.000314 -0.000283 0.005231
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 7851.6 date: Mon Jul 4 02:10:36 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.82191E-07
Largest S eigenvalue : 6.18359E-06
Time after variat. SCF: 7469.9
Time prior to 1st pass: 7469.9
Resetting Diis
Total DFT energy = -831.899532430547
One electron energy = -3197.081066949418
Coulomb energy = 1442.082573680278
Exchange-Corr. energy = -106.109724657598
Nuclear repulsion energy = 1029.208685496191
Numeric. integr. density = 112.000027178439
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000069 0.000091
2 N 3.560189 1.847677 3.865685 -0.000030 0.000075 -0.000105
3 O 4.375274 3.936529 3.229010 -0.000010 -0.000015 0.000008
4 C 1.556318 0.677312 2.351136 0.000072 0.000114 0.000069
5 C 0.586028 -1.626986 3.116418 0.000015 -0.000016 0.000091
6 C -1.725133 -2.597532 1.895112 0.000020 -0.000431 0.001831
7 O -4.109266 -1.812056 3.234846 -0.000275 0.000015 0.000311
8 C -1.736596 -1.852042 -0.819024 -0.000343 0.000294 -0.005296
9 O -3.090420 -3.370886 -2.438846 0.000000 0.000000 0.000000
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 7923.8 date: Mon Jul 4 02:11:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81712E-07
Largest S eigenvalue : 6.12476E-06
Time after variat. SCF: 7538.0
Time prior to 1st pass: 7538.0
Resetting Diis
Total DFT energy = -831.899545801404
One electron energy = -3197.348766160580
Coulomb energy = 1442.216415779338
Exchange-Corr. energy = -106.112229138643
Nuclear repulsion energy = 1029.345033718481
Numeric. integr. density = 112.000025869314
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000026 -0.000039 0.000059
2 N 3.560189 1.847677 3.865685 0.000035 0.000092 -0.000043
3 O 4.375274 3.936529 3.229010 -0.000028 -0.000047 0.000014
4 C 1.556318 0.677312 2.351136 -0.000023 0.000002 -0.000007
5 C 0.586028 -1.626986 3.116418 0.000061 0.000027 -0.000014
6 C -1.725133 -2.597532 1.895112 -0.000095 -0.000058 -0.000163
7 O -4.109266 -1.812056 3.234846 0.000040 0.000008 -0.000005
8 C -1.736596 -1.852042 -0.809024 -0.001144 -0.000483 -0.000607
9 O -3.080420 -3.370886 -2.438846 0.002700 -0.000010 0.000297
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 7997.2 date: Mon Jul 4 02:13:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81005E-07
Largest S eigenvalue : 6.11740E-06
Time after variat. SCF: 7607.4
Time prior to 1st pass: 7607.4
Resetting Diis
Total DFT energy = -831.899545880290
One electron energy = -3196.803894807827
Coulomb energy = 1441.943043926867
Exchange-Corr. energy = -106.106661464826
Nuclear repulsion energy = 1029.067966465496
Numeric. integr. density = 112.000025479139
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000041 -0.000058 0.000090
2 N 3.560189 1.847677 3.865685 -0.000035 0.000067 -0.000106
3 O 4.375274 3.936529 3.229010 0.000005 -0.000004 0.000013
4 C 1.556318 0.677312 2.351136 0.000043 0.000123 -0.000033
5 C 0.586028 -1.626986 3.116418 -0.000073 -0.000080 -0.000005
6 C -1.725133 -2.597532 1.895112 -0.000002 0.000072 0.000141
7 O -4.109266 -1.812056 3.234846 -0.000052 0.000006 -0.000027
8 C -1.736596 -1.852042 -0.809024 0.001136 0.000526 0.000475
9 O -3.100420 -3.370886 -2.438846 -0.002674 0.000012 -0.000228
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 8071.1 date: Mon Jul 4 02:14:15 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81253E-07
Largest S eigenvalue : 6.11986E-06
Time after variat. SCF: 7676.7
Time prior to 1st pass: 7676.7
Resetting Diis
Total DFT energy = -831.899542818359
One electron energy = -3197.237888537228
Coulomb energy = 1442.162832312780
Exchange-Corr. energy = -106.109509577810
Nuclear repulsion energy = 1029.285022983899
Numeric. integr. density = 112.000027257515
Total iterative time = 29.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000027 -0.000037 0.000061
2 N 3.560189 1.847677 3.865685 0.000024 0.000008 -0.000009
3 O 4.375274 3.936529 3.229010 0.000005 0.000035 -0.000009
4 C 1.556318 0.677312 2.351136 0.000004 0.000047 -0.000006
5 C 0.586028 -1.626986 3.116418 -0.000044 0.000008 -0.000013
6 C -1.725133 -2.597532 1.895112 -0.000153 0.000022 -0.000124
7 O -4.109266 -1.812056 3.234846 0.000050 0.000016 -0.000021
8 C -1.736596 -1.852042 -0.809024 -0.000705 -0.001213 -0.000774
9 O -3.090420 -3.360886 -2.438846 0.000066 0.003037 0.001858
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 8124.5 date: Mon Jul 4 02:15:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81469E-07
Largest S eigenvalue : 6.12225E-06
Time after variat. SCF: 7726.0
Time prior to 1st pass: 7726.0
Resetting Diis
Total DFT energy = -831.899544097742
One electron energy = -3196.913431774790
Coulomb energy = 1441.994917134274
Exchange-Corr. energy = -106.109403495907
Nuclear repulsion energy = 1029.128374038682
Numeric. integr. density = 112.000024103528
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000049 -0.000060 0.000096
2 N 3.560189 1.847677 3.865685 -0.000047 0.000076 -0.000106
3 O 4.375274 3.936529 3.229010 0.000012 -0.000000 0.000017
4 C 1.556318 0.677312 2.351136 0.000027 0.000109 -0.000039
5 C 0.586028 -1.626986 3.116418 -0.000004 -0.000100 -0.000019
6 C -1.725133 -2.597532 1.895112 0.000040 -0.000002 0.000041
7 O -4.109266 -1.812056 3.234846 -0.000052 -0.000000 -0.000017
8 C -1.736596 -1.852042 -0.809024 0.000682 0.001276 0.000621
9 O -3.090420 -3.380886 -2.438846 0.000042 -0.003029 -0.001771
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 8198.0 date: Mon Jul 4 02:16:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81382E-07
Largest S eigenvalue : 6.12391E-06
Time after variat. SCF: 7795.7
Time prior to 1st pass: 7795.7
Resetting Diis
Total DFT energy = -831.899545575833
One electron energy = -3197.191178222056
Coulomb energy = 1442.139822321688
Exchange-Corr. energy = -106.110028556277
Nuclear repulsion energy = 1029.261838880812
Numeric. integr. density = 112.000026769355
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000021 -0.000045 0.000059
2 N 3.560189 1.847677 3.865685 0.000041 0.000099 -0.000045
3 O 4.375274 3.936529 3.229010 -0.000033 -0.000056 0.000014
4 C 1.556318 0.677312 2.351136 -0.000013 0.000011 -0.000013
5 C 0.586028 -1.626986 3.116418 0.000029 0.000053 -0.000057
6 C -1.725133 -2.597532 1.895112 -0.000346 -0.000285 -0.000340
7 O -4.109266 -1.812056 3.234846 0.000036 0.000004 -0.000002
8 C -1.736596 -1.852042 -0.809024 -0.000661 -0.000604 -0.001466
9 O -3.090420 -3.370886 -2.428846 0.000284 0.001812 0.002710
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 8270.9 date: Mon Jul 4 02:17:35 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81339E-07
Largest S eigenvalue : 6.11828E-06
Time after variat. SCF: 7864.6
Time prior to 1st pass: 7864.6
Resetting Diis
Total DFT energy = -831.899546287311
One electron energy = -3196.962383022927
Coulomb energy = 1442.020236026167
Exchange-Corr. energy = -106.108849915669
Nuclear repulsion energy = 1029.151450625118
Numeric. integr. density = 112.000024529893
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000045 -0.000049 0.000088
2 N 3.560189 1.847677 3.865685 -0.000041 0.000051 -0.000097
3 O 4.375274 3.936529 3.229010 0.000013 0.000012 0.000012
4 C 1.556318 0.677312 2.351136 0.000034 0.000118 -0.000028
5 C 0.586028 -1.626986 3.116418 -0.000041 -0.000109 0.000039
6 C -1.725133 -2.597532 1.895112 0.000244 0.000297 0.000311
7 O -4.109266 -1.812056 3.234846 -0.000049 0.000011 -0.000029
8 C -1.736596 -1.852042 -0.809024 0.000638 0.000634 0.001326
9 O -3.090420 -3.370886 -2.448846 -0.000236 -0.001795 -0.002630
10 C -1.627351 -5.204917 -3.762596 0.000000 0.000000 0.000000
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 8343.8 date: Mon Jul 4 02:18:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81764E-07
Largest S eigenvalue : 6.12421E-06
Time after variat. SCF: 7933.5
Time prior to 1st pass: 7933.5
Resetting Diis
Total DFT energy = -831.899532321335
One electron energy = -3197.041937693155
Coulomb energy = 1442.064893464510
Exchange-Corr. energy = -106.109207682863
Nuclear repulsion energy = 1029.186719590173
Numeric. integr. density = 112.000025861005
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000030 -0.000046 0.000070
2 N 3.560189 1.847677 3.865685 0.000013 0.000083 -0.000065
3 O 4.375274 3.936529 3.229010 -0.000018 -0.000034 0.000013
4 C 1.556318 0.677312 2.351136 0.000004 0.000049 -0.000013
5 C 0.586028 -1.626986 3.116418 0.000002 -0.000007 -0.000017
6 C -1.725133 -2.597532 1.895112 -0.000083 -0.000033 -0.000036
7 O -4.109266 -1.812056 3.234846 0.000001 0.000012 -0.000016
8 C -1.736596 -1.852042 -0.809024 0.000163 -0.000075 -0.000104
9 O -3.090420 -3.370886 -2.438846 -0.001259 0.000616 0.000391
10 C -1.617351 -5.204917 -3.762596 0.005413 0.000711 0.000450
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 8417.2 date: Mon Jul 4 02:20:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80965E-07
Largest S eigenvalue : 6.11792E-06
Time after variat. SCF: 8002.9
Time prior to 1st pass: 8002.9
Resetting Diis
Total DFT energy = -831.899531982876
One electron energy = -3197.110976946709
Coulomb energy = 1442.094737311108
Exchange-Corr. energy = -106.109649248573
Nuclear repulsion energy = 1029.226356901298
Numeric. integr. density = 112.000025543769
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000038 -0.000050 0.000080
2 N 3.560189 1.847677 3.865685 -0.000013 0.000075 -0.000084
3 O 4.375274 3.936529 3.229010 -0.000004 -0.000017 0.000014
4 C 1.556318 0.677312 2.351136 0.000017 0.000078 -0.000026
5 C 0.586028 -1.626986 3.116418 -0.000014 -0.000048 -0.000002
6 C -1.725133 -2.597532 1.895112 -0.000015 0.000047 0.000015
7 O -4.109266 -1.812056 3.234846 -0.000013 0.000002 -0.000016
8 C -1.736596 -1.852042 -0.809024 -0.000167 0.000131 -0.000013
9 O -3.090420 -3.370886 -2.438846 0.001283 -0.000626 -0.000333
10 C -1.637351 -5.204917 -3.762596 -0.005445 -0.000661 -0.000473
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 8490.6 date: Mon Jul 4 02:21:15 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81006E-07
Largest S eigenvalue : 6.11859E-06
Time after variat. SCF: 8072.4
Time prior to 1st pass: 8072.4
Resetting Diis
Total DFT energy = -831.899534159444
One electron energy = -3197.285357174017
Coulomb energy = 1442.179877837309
Exchange-Corr. energy = -106.109768374695
Nuclear repulsion energy = 1029.315713551960
Numeric. integr. density = 112.000025835898
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000040 -0.000052 0.000083
2 N 3.560189 1.847677 3.865685 -0.000022 0.000070 -0.000089
3 O 4.375274 3.936529 3.229010 -0.000001 -0.000012 0.000013
4 C 1.556318 0.677312 2.351136 0.000025 0.000084 -0.000023
5 C 0.586028 -1.626986 3.116418 -0.000011 -0.000052 0.000001
6 C -1.725133 -2.597532 1.895112 -0.000018 0.000041 0.000030
7 O -4.109266 -1.812056 3.234846 -0.000009 0.000003 -0.000015
8 C -1.736596 -1.852042 -0.809024 -0.000040 -0.000311 -0.000305
9 O -3.090420 -3.370886 -2.438846 0.000456 -0.001141 -0.000413
10 C -1.627351 -5.194917 -3.762596 0.000668 0.005034 -0.000364
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 8563.9 date: Mon Jul 4 02:22:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81714E-07
Largest S eigenvalue : 6.12360E-06
Time after variat. SCF: 8141.7
Time prior to 1st pass: 8141.7
Resetting Diis
Total DFT energy = -831.899534372661
One electron energy = -3196.868061916434
Coulomb energy = 1441.979938726482
Exchange-Corr. energy = -106.109114785094
Nuclear repulsion energy = 1029.097703602385
Numeric. integr. density = 112.000025591050
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000028 -0.000045 0.000068
2 N 3.560189 1.847677 3.865685 0.000020 0.000088 -0.000061
3 O 4.375274 3.936529 3.229010 -0.000021 -0.000037 0.000013
4 C 1.556318 0.677312 2.351136 -0.000002 0.000046 -0.000017
5 C 0.586028 -1.626986 3.116418 -0.000004 -0.000006 -0.000020
6 C -1.725133 -2.597532 1.895112 -0.000083 -0.000026 -0.000053
7 O -4.109266 -1.812056 3.234846 -0.000004 0.000011 -0.000018
8 C -1.736596 -1.852042 -0.809024 0.000036 0.000363 0.000180
9 O -3.090420 -3.370886 -2.438846 -0.000420 0.001121 0.000464
10 C -1.627351 -5.214917 -3.762596 -0.000701 -0.004975 0.000412
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 8637.4 date: Mon Jul 4 02:23:41 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80875E-07
Largest S eigenvalue : 6.11813E-06
Time after variat. SCF: 8211.2
Time prior to 1st pass: 8211.2
Resetting Diis
Total DFT energy = -831.899532487437
One electron energy = -3197.207125392967
Coulomb energy = 1442.142500944538
Exchange-Corr. energy = -106.109669314703
Nuclear repulsion energy = 1029.274761275695
Numeric. integr. density = 112.000025506808
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000038 -0.000051 0.000082
2 N 3.560189 1.847677 3.865685 -0.000018 0.000070 -0.000090
3 O 4.375274 3.936529 3.229010 -0.000003 -0.000015 0.000013
4 C 1.556318 0.677312 2.351136 0.000020 0.000082 -0.000016
5 C 0.586028 -1.626986 3.116418 -0.000022 -0.000038 -0.000012
6 C -1.725133 -2.597532 1.895112 -0.000055 -0.000009 0.000018
7 O -4.109266 -1.812056 3.234846 -0.000009 0.000014 -0.000020
8 C -1.736596 -1.852042 -0.809024 -0.000008 -0.000239 -0.000355
9 O -3.090420 -3.370886 -2.438846 0.000287 -0.000466 -0.000767
10 C -1.627351 -5.204917 -3.752596 0.000457 -0.000371 0.005374
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 8710.6 date: Mon Jul 4 02:24:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81842E-07
Largest S eigenvalue : 6.12402E-06
Time after variat. SCF: 8280.3
Time prior to 1st pass: 8280.3
Resetting Diis
Total DFT energy = -831.899532530740
One electron energy = -3196.945977863750
Coulomb energy = 1442.017227409917
Exchange-Corr. energy = -106.109213866896
Nuclear repulsion energy = 1029.138431789989
Numeric. integr. density = 112.000025946312
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000030 -0.000047 0.000069
2 N 3.560189 1.847677 3.865685 0.000017 0.000088 -0.000061
3 O 4.375274 3.936529 3.229010 -0.000019 -0.000035 0.000013
4 C 1.556318 0.677312 2.351136 0.000001 0.000046 -0.000025
5 C 0.586028 -1.626986 3.116418 0.000010 -0.000018 -0.000006
6 C -1.725133 -2.597532 1.895112 -0.000044 0.000023 -0.000042
7 O -4.109266 -1.812056 3.234846 -0.000003 -0.000000 -0.000013
8 C -1.736596 -1.852042 -0.809024 0.000004 0.000289 0.000233
9 O -3.090420 -3.370886 -2.438846 -0.000263 0.000460 0.000827
10 C -1.627351 -5.204917 -3.772596 -0.000467 0.000407 -0.005340
11 C -0.708275 0.466210 -1.495346 0.000000 0.000000 0.000000
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 8784.4 date: Mon Jul 4 02:26:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.71350E-07
Largest S eigenvalue : 6.09781E-06
Time after variat. SCF: 8349.9
Time prior to 1st pass: 8349.9
Resetting Diis
Total DFT energy = -831.899544610299
One electron energy = -3197.071406010341
Coulomb energy = 1442.077639708594
Exchange-Corr. energy = -106.109538188311
Nuclear repulsion energy = 1029.203759879759
Numeric. integr. density = 112.000024385945
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000019 -0.000038 0.000061
2 N 3.560189 1.847677 3.865685 0.000109 0.000136 -0.000076
3 O 4.375274 3.936529 3.229010 -0.000035 -0.000074 0.000035
4 C 1.556318 0.677312 2.351136 -0.000105 0.000122 -0.000421
5 C 0.586028 -1.626986 3.116418 -0.000022 -0.000141 0.000050
6 C -1.725133 -2.597532 1.895112 0.000012 -0.000003 0.000101
7 O -4.109266 -1.812056 3.234846 0.000006 -0.000009 -0.000057
8 C -1.736596 -1.852042 -0.809024 -0.000947 -0.000849 0.000005
9 O -3.090420 -3.370886 -2.438846 -0.000129 -0.000218 -0.000002
10 C -1.627351 -5.204917 -3.762596 -0.000024 0.000051 0.000055
11 C -0.698275 0.466210 -1.495346 0.002922 0.001994 0.001248
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 8858.4 date: Mon Jul 4 02:27:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.90199E-07
Largest S eigenvalue : 6.14710E-06
Time after variat. SCF: 8420.1
Time prior to 1st pass: 8420.1
Resetting Diis
Total DFT energy = -831.899544803586
One electron energy = -3197.081118634761
Coulomb energy = 1442.081965905914
Exchange-Corr. energy = -106.109370836388
Nuclear repulsion energy = 1029.208978761648
Numeric. integr. density = 112.000026811857
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000056 -0.000068 0.000105
2 N 3.560189 1.847677 3.865685 -0.000115 0.000043 -0.000095
3 O 4.375274 3.936529 3.229010 0.000010 0.000016 -0.000004
4 C 1.556318 0.677312 2.351136 0.000131 0.000011 0.000377
5 C 0.586028 -1.626986 3.116418 0.000006 0.000082 -0.000070
6 C -1.725133 -2.597532 1.895112 -0.000113 0.000017 -0.000135
7 O -4.109266 -1.812056 3.234846 -0.000021 0.000025 0.000026
8 C -1.736596 -1.852042 -0.809024 0.000944 0.000921 -0.000130
9 O -3.090420 -3.370886 -2.438846 0.000149 0.000232 0.000078
10 C -1.627351 -5.204917 -3.762596 -0.000001 -0.000002 -0.000034
11 C -0.718275 0.466210 -1.495346 -0.002912 -0.002101 -0.001257
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 8932.5 date: Mon Jul 4 02:28:37 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81197E-07
Largest S eigenvalue : 6.12207E-06
Time after variat. SCF: 8490.1
Time prior to 1st pass: 8490.1
Resetting Diis
Total DFT energy = -831.899530856076
One electron energy = -3197.027891795803
Coulomb energy = 1442.054669340294
Exchange-Corr. energy = -106.109289963399
Nuclear repulsion energy = 1029.182981562831
Numeric. integr. density = 112.000026693602
Total iterative time = 48.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000049 -0.000019 0.000066
2 N 3.560189 1.847677 3.865685 0.000087 0.000132 0.000034
3 O 4.375274 3.936529 3.229010 -0.000043 -0.000091 0.000029
4 C 1.556318 0.677312 2.351136 -0.000022 0.000165 -0.000225
5 C 0.586028 -1.626986 3.116418 0.000021 -0.000077 0.000134
6 C -1.725133 -2.597532 1.895112 0.000056 -0.000107 0.000233
7 O -4.109266 -1.812056 3.234846 0.000029 0.000004 -0.000147
8 C -1.736596 -1.852042 -0.809024 -0.001120 -0.002465 0.000415
9 O -3.090420 -3.370886 -2.438846 -0.000158 -0.000212 -0.000073
10 C -1.627351 -5.204917 -3.762596 -0.000036 0.000039 0.000064
11 C -0.708275 0.476210 -1.495346 0.002041 0.005713 -0.000234
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 9006.3 date: Mon Jul 4 02:29:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81523E-07
Largest S eigenvalue : 6.12184E-06
Time after variat. SCF: 8559.6
Time prior to 1st pass: 8559.6
Resetting Diis
Total DFT energy = -831.899529717403
One electron energy = -3197.126031228327
Coulomb energy = 1442.105783509252
Exchange-Corr. energy = -106.109663659115
Nuclear repulsion energy = 1029.230381660787
Numeric. integr. density = 112.000024468655
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000026 -0.000086 0.000098
2 N 3.560189 1.847677 3.865685 -0.000093 0.000048 -0.000208
3 O 4.375274 3.936529 3.229010 0.000016 0.000026 0.000005
4 C 1.556318 0.677312 2.351136 0.000044 -0.000033 0.000179
5 C 0.586028 -1.626986 3.116418 -0.000034 0.000029 -0.000157
6 C -1.725133 -2.597532 1.895112 -0.000151 0.000121 -0.000268
7 O -4.109266 -1.812056 3.234846 -0.000046 0.000012 0.000117
8 C -1.736596 -1.852042 -0.809024 0.001160 0.002610 -0.000558
9 O -3.090420 -3.370886 -2.438846 0.000178 0.000221 0.000143
10 C -1.627351 -5.204917 -3.762596 0.000010 0.000007 -0.000045
11 C -0.708275 0.456210 -1.495346 -0.002063 -0.005884 0.000239
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 9080.4 date: Mon Jul 4 02:31:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.77149E-07
Largest S eigenvalue : 6.14486E-06
Time after variat. SCF: 8629.3
Time prior to 1st pass: 8629.3
Resetting Diis
Total DFT energy = -831.899535298575
One electron energy = -3197.109752653280
Coulomb energy = 1442.099120744642
Exchange-Corr. energy = -106.109844599691
Nuclear repulsion energy = 1029.220941209755
Numeric. integr. density = 112.000024971391
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000005 -0.000063 0.000046
2 N 3.560189 1.847677 3.865685 0.000031 0.000193 -0.000064
3 O 4.375274 3.936529 3.229010 -0.000012 -0.000057 0.000033
4 C 1.556318 0.677312 2.351136 -0.000243 0.000101 -0.000495
5 C 0.586028 -1.626986 3.116418 -0.000073 -0.000164 -0.000029
6 C -1.725133 -2.597532 1.895112 0.000076 0.000294 -0.000017
7 O -4.109266 -1.812056 3.234846 -0.000021 0.000015 -0.000049
8 C -1.736596 -1.852042 -0.809024 0.000143 0.000666 -0.001334
9 O -3.090420 -3.370886 -2.438846 -0.000049 -0.000231 0.000164
10 C -1.627351 -5.204917 -3.762596 -0.000035 0.000008 -0.000001
11 C -0.708275 0.466210 -1.485346 0.001255 -0.000264 0.004859
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 9154.4 date: Mon Jul 4 02:32:18 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.85689E-07
Largest S eigenvalue : 6.09741E-06
Time after variat. SCF: 8699.1
Time prior to 1st pass: 8699.1
Resetting Diis
Total DFT energy = -831.899534392493
One electron energy = -3197.044211505815
Coulomb energy = 1442.061026786983
Exchange-Corr. energy = -106.108993324788
Nuclear repulsion energy = 1029.192643651128
Numeric. integr. density = 112.000026478313
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000062 -0.000030 0.000100
2 N 3.560189 1.847677 3.865685 -0.000035 -0.000056 -0.000073
3 O 4.375274 3.936529 3.229010 -0.000003 0.000024 -0.000010
4 C 1.556318 0.677312 2.351136 0.000258 0.000029 0.000448
5 C 0.586028 -1.626986 3.116418 0.000057 0.000107 0.000007
6 C -1.725133 -2.597532 1.895112 -0.000172 -0.000278 -0.000015
7 O -4.109266 -1.812056 3.234846 0.000009 -0.000000 0.000017
8 C -1.736596 -1.852042 -0.809024 -0.000147 -0.000605 0.001224
9 O -3.090420 -3.370886 -2.438846 0.000068 0.000238 -0.000094
10 C -1.627351 -5.204917 -3.762596 0.000009 0.000040 0.000023
11 C -0.708275 0.466210 -1.505346 -0.001243 0.000201 -0.004937
12 C 0.827066 1.897084 0.128866 0.000000 0.000000 0.000000
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 9228.9 date: Mon Jul 4 02:33:33 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.84661E-07
Largest S eigenvalue : 6.14896E-06
Time after variat. SCF: 8769.5
Time prior to 1st pass: 8769.5
Resetting Diis
Total DFT energy = -831.899544332274
One electron energy = -3197.013037122575
Coulomb energy = 1442.048360007491
Exchange-Corr. energy = -106.109300050359
Nuclear repulsion energy = 1029.174432833169
Numeric. integr. density = 112.000026634744
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000031 -0.000095 0.000064
2 N 3.560189 1.847677 3.865685 -0.000219 0.000124 -0.000368
3 O 4.375274 3.936529 3.229010 -0.000005 0.000026 -0.000051
4 C 1.556318 0.677312 2.351136 -0.000854 0.000122 -0.000499
5 C 0.586028 -1.626986 3.116418 0.000162 0.000002 0.000014
6 C -1.725133 -2.597532 1.895112 -0.000094 0.000009 -0.000125
7 O -4.109266 -1.812056 3.234846 -0.000003 0.000038 0.000040
8 C -1.736596 -1.852042 -0.809024 -0.000050 -0.000302 -0.000035
9 O -3.090420 -3.370886 -2.438846 0.000040 -0.000037 0.000000
10 C -1.627351 -5.204917 -3.762596 -0.000032 0.000016 0.000009
11 C -0.708275 0.466210 -1.495346 -0.001320 -0.000813 -0.000937
12 C 0.837066 1.897084 0.128866 0.002986 0.002040 0.001738
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 9303.2 date: Mon Jul 4 02:34:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.78520E-07
Largest S eigenvalue : 6.10068E-06
Time after variat. SCF: 8839.7
Time prior to 1st pass: 8839.7
Resetting Diis
Total DFT energy = -831.899544167179
One electron energy = -3197.140333319078
Coulomb energy = 1442.111833440188
Exchange-Corr. energy = -106.109561995405
Nuclear repulsion energy = 1029.238517707116
Numeric. integr. density = 112.000024735373
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000044 -0.000015 0.000106
2 N 3.560189 1.847677 3.865685 0.000221 0.000068 0.000194
3 O 4.375274 3.936529 3.229010 -0.000023 -0.000092 0.000082
4 C 1.556318 0.677312 2.351136 0.000884 0.000018 0.000448
5 C 0.586028 -1.626986 3.116418 -0.000179 -0.000064 -0.000032
6 C -1.725133 -2.597532 1.895112 -0.000010 0.000005 0.000101
7 O -4.109266 -1.812056 3.234846 -0.000011 -0.000024 -0.000071
8 C -1.736596 -1.852042 -0.809024 0.000048 0.000368 -0.000087
9 O -3.090420 -3.370886 -2.438846 -0.000025 0.000042 0.000068
10 C -1.627351 -5.204917 -3.762596 0.000006 0.000031 0.000010
11 C -0.708275 0.466210 -1.495346 0.001338 0.000737 0.000924
12 C 0.817066 1.897084 0.128866 -0.003036 -0.002054 -0.001847
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 9377.3 date: Mon Jul 4 02:36:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.87822E-07
Largest S eigenvalue : 6.17717E-06
Time after variat. SCF: 8909.7
Time prior to 1st pass: 8909.7
Resetting Diis
Total DFT energy = -831.899526866135
One electron energy = -3196.900298480383
Coulomb energy = 1441.991242075111
Exchange-Corr. energy = -106.108527845471
Nuclear repulsion energy = 1029.118057384608
Numeric. integr. density = 112.000025372339
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 -0.000034 -0.000044 0.000020
2 N 3.560189 1.847677 3.865685 -0.000027 0.000194 -0.000222
3 O 4.375274 3.936529 3.229010 -0.000026 -0.000019 -0.000006
4 C 1.556318 0.677312 2.351136 0.000206 -0.001396 0.001120
5 C 0.586028 -1.626986 3.116418 -0.000032 -0.000330 0.000286
6 C -1.725133 -2.597532 1.895112 0.000014 0.000041 -0.000038
7 O -4.109266 -1.812056 3.234846 -0.000084 0.000019 0.000024
8 C -1.736596 -1.852042 -0.809024 -0.000231 -0.000291 -0.000108
9 O -3.090420 -3.370886 -2.438846 -0.000021 -0.000046 0.000028
10 C -1.627351 -5.204917 -3.762596 -0.000024 0.000029 0.000011
11 C -0.708275 0.466210 -1.495346 -0.000834 -0.001631 -0.000726
12 C 0.827066 1.907084 0.128866 0.002054 0.006477 -0.001446
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 9451.3 date: Mon Jul 4 02:37:15 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.75201E-07
Largest S eigenvalue : 6.07390E-06
Time after variat. SCF: 8979.6
Time prior to 1st pass: 8979.6
Resetting Diis
Total DFT energy = -831.899527368812
One electron energy = -3197.252800018571
Coulomb energy = 1442.168487564782
Exchange-Corr. energy = -106.110349828448
Nuclear repulsion energy = 1029.295134913425
Numeric. integr. density = 112.000025967259
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000103 -0.000056 0.000133
2 N 3.560189 1.847677 3.865685 0.000027 -0.000027 0.000068
3 O 4.375274 3.936529 3.229010 0.000003 -0.000035 0.000034
4 C 1.556318 0.677312 2.351136 -0.000189 0.001525 -0.001176
5 C 0.586028 -1.626986 3.116418 0.000019 0.000271 -0.000306
6 C -1.725133 -2.597532 1.895112 -0.000113 -0.000027 0.000017
7 O -4.109266 -1.812056 3.234846 0.000071 -0.000005 -0.000056
8 C -1.736596 -1.852042 -0.809024 0.000228 0.000345 -0.000010
9 O -3.090420 -3.370886 -2.438846 0.000037 0.000051 0.000039
10 C -1.627351 -5.204917 -3.762596 -0.000002 0.000018 0.000009
11 C -0.708275 0.466210 -1.495346 0.000854 0.001542 0.000706
12 C 0.827066 1.887084 0.128866 -0.002043 -0.006393 0.001332
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 9525.2 date: Mon Jul 4 02:38:29 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.75175E-07
Largest S eigenvalue : 6.06465E-06
Time after variat. SCF: 9049.7
Time prior to 1st pass: 9049.7
Resetting Diis
Total DFT energy = -831.899533188010
One electron energy = -3197.102527167151
Coulomb energy = 1442.093003540424
Exchange-Corr. energy = -106.109597974913
Nuclear repulsion energy = 1029.219588413630
Numeric. integr. density = 112.000026607299
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000042 -0.000086 0.000151
2 N 3.560189 1.847677 3.865685 -0.000253 -0.000048 -0.000411
3 O 4.375274 3.936529 3.229010 0.000006 0.000100 -0.000039
4 C 1.556318 0.677312 2.351136 -0.000650 0.001044 -0.002370
5 C 0.586028 -1.626986 3.116418 0.000039 0.000405 -0.000139
6 C -1.725133 -2.597532 1.895112 -0.000165 -0.000006 -0.000204
7 O -4.109266 -1.812056 3.234846 0.000050 -0.000002 0.000054
8 C -1.736596 -1.852042 -0.809024 -0.000038 -0.000194 0.000180
9 O -3.090420 -3.370886 -2.438846 -0.000025 0.000010 -0.000002
10 C -1.627351 -5.204917 -3.762596 -0.000017 0.000034 0.000011
11 C -0.708275 0.466210 -1.495346 -0.000687 -0.000488 -0.001525
12 C 0.827066 1.897084 0.138866 0.001779 -0.001420 0.005278
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 9599.8 date: Mon Jul 4 02:39:44 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.87633E-07
Largest S eigenvalue : 6.18516E-06
Time after variat. SCF: 9119.9
Time prior to 1st pass: 9119.9
Resetting Diis
Total DFT energy = -831.899532425844
One electron energy = -3197.052260693963
Coulomb energy = 1442.068082329726
Exchange-Corr. energy = -106.109309531806
Nuclear repulsion energy = 1029.193955470198
Numeric. integr. density = 112.000024787450
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000022 -0.000009 -0.000008
2 N 3.560189 1.847677 3.865685 0.000255 0.000195 0.000276
3 O 4.375274 3.936529 3.229010 -0.000023 -0.000137 0.000062
4 C 1.556318 0.677312 2.351136 0.000647 -0.000868 0.002266
5 C 0.586028 -1.626986 3.116418 -0.000059 -0.000471 0.000123
6 C -1.725133 -2.597532 1.895112 0.000063 0.000020 0.000176
7 O -4.109266 -1.812056 3.234846 -0.000062 0.000016 -0.000086
8 C -1.736596 -1.852042 -0.809024 0.000034 0.000257 -0.000305
9 O -3.090420 -3.370886 -2.438846 0.000045 -0.000001 0.000076
10 C -1.627351 -5.204917 -3.762596 -0.000008 0.000014 0.000008
11 C -0.708275 0.466210 -1.495346 0.000710 0.000402 0.001506
12 C 0.827066 1.897084 0.118866 -0.001806 0.001357 -0.005316
13 H 1.497160 3.740150 -0.384695 0.000000 0.000000 0.000000
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 9673.8 date: Mon Jul 4 02:40:58 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81232E-07
Largest S eigenvalue : 6.12379E-06
Time after variat. SCF: 9189.8
Time prior to 1st pass: 9189.8
Resetting Diis
Total DFT energy = -831.899556199529
One electron energy = -3197.058007366923
Coulomb energy = 1442.070659380336
Exchange-Corr. energy = -106.108814998537
Nuclear repulsion energy = 1029.196606785596
Numeric. integr. density = 112.000025111845
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000040 -0.000056 0.000085
2 N 3.560189 1.847677 3.865685 -0.000016 0.000103 -0.000056
3 O 4.375274 3.936529 3.229010 -0.000030 -0.000034 -0.000003
4 C 1.556318 0.677312 2.351136 0.000057 0.000141 -0.000018
5 C 0.586028 -1.626986 3.116418 0.000004 -0.000013 -0.000034
6 C -1.725133 -2.597532 1.895112 -0.000067 0.000014 -0.000003
7 O -4.109266 -1.812056 3.234846 -0.000006 0.000004 -0.000016
8 C -1.736596 -1.852042 -0.809024 -0.000001 0.000049 -0.000107
9 O -3.090420 -3.370886 -2.438846 0.000023 -0.000013 0.000033
10 C -1.627351 -5.204917 -3.762596 -0.000016 0.000020 0.000010
11 C -0.708275 0.466210 -1.495346 -0.000045 -0.000223 0.000048
12 C 0.827066 1.897084 0.128866 -0.000639 -0.001037 0.000088
13 H 1.507160 3.740150 -0.384695 0.000633 0.001077 -0.000136
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 9748.4 date: Mon Jul 4 02:42:12 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81544E-07
Largest S eigenvalue : 6.11842E-06
Time after variat. SCF: 9260.3
Time prior to 1st pass: 9260.3
Resetting Diis
Total DFT energy = -831.899555953934
One electron energy = -3197.095872989264
Coulomb energy = 1442.089831228416
Exchange-Corr. energy = -106.110070299126
Nuclear repulsion energy = 1029.216556106040
Numeric. integr. density = 112.000026286078
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000031 -0.000044 0.000071
2 N 3.560189 1.847677 3.865685 0.000013 0.000056 -0.000097
3 O 4.375274 3.936529 3.229010 0.000010 -0.000012 0.000029
4 C 1.556318 0.677312 2.351136 -0.000034 -0.000006 -0.000027
5 C 0.586028 -1.626986 3.116418 -0.000021 -0.000047 0.000014
6 C -1.725133 -2.597532 1.895112 -0.000033 0.000001 -0.000029
7 O -4.109266 -1.812056 3.234846 -0.000007 0.000011 -0.000015
8 C -1.736596 -1.852042 -0.809024 -0.000003 0.000011 -0.000013
9 O -3.090420 -3.370886 -2.438846 -0.000003 0.000022 0.000039
10 C -1.627351 -5.204917 -3.762596 -0.000010 0.000028 0.000011
11 C -0.708275 0.466210 -1.495346 0.000044 0.000115 -0.000082
12 C 0.827066 1.897084 0.128866 0.000610 0.001046 -0.000173
13 H 1.487160 3.740150 -0.384695 -0.000655 -0.001130 0.000171
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 9822.4 date: Mon Jul 4 02:43:26 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.82114E-07
Largest S eigenvalue : 6.12054E-06
Time after variat. SCF: 9329.9
Time prior to 1st pass: 9329.9
Resetting Diis
Total DFT energy = -831.899543825309
One electron energy = -3197.023814357644
Coulomb energy = 1442.053424537325
Exchange-Corr. energy = -106.107683603603
Nuclear repulsion energy = 1029.178529598614
Numeric. integr. density = 112.000024890985
Total iterative time = 48.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000042 0.000074
2 N 3.560189 1.847677 3.865685 -0.000007 0.000037 -0.000079
3 O 4.375274 3.936529 3.229010 -0.000026 -0.000013 -0.000017
4 C 1.556318 0.677312 2.351136 -0.000016 0.000001 -0.000010
5 C 0.586028 -1.626986 3.116418 0.000001 -0.000017 0.000006
6 C -1.725133 -2.597532 1.895112 -0.000046 0.000004 -0.000022
7 O -4.109266 -1.812056 3.234846 -0.000004 0.000008 -0.000016
8 C -1.736596 -1.852042 -0.809024 -0.000002 0.000044 -0.000077
9 O -3.090420 -3.370886 -2.438846 -0.000006 0.000000 0.000036
10 C -1.627351 -5.204917 -3.762596 -0.000013 0.000027 0.000011
11 C -0.708275 0.466210 -1.495346 -0.000033 -0.000139 0.000011
12 C 0.827066 1.897084 0.128866 -0.001032 -0.002948 0.000722
13 H 1.497160 3.750150 -0.384695 0.001067 0.003101 -0.000787
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 9896.4 date: Mon Jul 4 02:44:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80621E-07
Largest S eigenvalue : 6.12164E-06
Time after variat. SCF: 9399.8
Time prior to 1st pass: 9399.8
Resetting Diis
Total DFT energy = -831.899543065364
One electron energy = -3197.129805632363
Coulomb energy = 1442.106680826966
Exchange-Corr. energy = -106.111225195022
Nuclear repulsion energy = 1029.234806935055
Numeric. integr. density = 112.000026436184
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000037 -0.000061 0.000086
2 N 3.560189 1.847677 3.865685 0.000002 0.000128 -0.000078
3 O 4.375274 3.936529 3.229010 0.000005 -0.000036 0.000045
4 C 1.556318 0.677312 2.351136 0.000041 0.000135 -0.000035
5 C 0.586028 -1.626986 3.116418 -0.000019 -0.000043 -0.000027
6 C -1.725133 -2.597532 1.895112 -0.000057 0.000011 -0.000012
7 O -4.109266 -1.812056 3.234846 -0.000009 0.000006 -0.000015
8 C -1.736596 -1.852042 -0.809024 -0.000002 0.000019 -0.000048
9 O -3.090420 -3.370886 -2.438846 0.000028 0.000009 0.000039
10 C -1.627351 -5.204917 -3.762596 -0.000013 0.000022 0.000010
11 C -0.708275 0.466210 -1.495346 0.000031 0.000027 -0.000046
12 C 0.827066 1.897084 0.128866 0.001050 0.003036 -0.000837
13 H 1.497160 3.730150 -0.384695 -0.001138 -0.003229 0.000850
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 9971.2 date: Mon Jul 4 02:45:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80478E-07
Largest S eigenvalue : 6.12690E-06
Time after variat. SCF: 9470.8
Time prior to 1st pass: 9470.8
Resetting Diis
Total DFT energy = -831.899555759300
One electron energy = -3197.089424698009
Coulomb energy = 1442.086660527392
Exchange-Corr. energy = -106.109927650009
Nuclear repulsion energy = 1029.213136061325
Numeric. integr. density = 112.000025489124
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000035 -0.000061 0.000088
2 N 3.560189 1.847677 3.865685 0.000031 0.000100 -0.000087
3 O 4.375274 3.936529 3.229010 -0.000024 -0.000047 0.000013
4 C 1.556318 0.677312 2.351136 0.000120 0.000300 -0.000050
5 C 0.586028 -1.626986 3.116418 -0.000051 -0.000027 -0.000045
6 C -1.725133 -2.597532 1.895112 -0.000044 0.000002 -0.000025
7 O -4.109266 -1.812056 3.234846 -0.000006 0.000010 -0.000015
8 C -1.736596 -1.852042 -0.809024 -0.000014 0.000014 -0.000080
9 O -3.090420 -3.370886 -2.438846 -0.000007 -0.000004 0.000038
10 C -1.627351 -5.204917 -3.762596 -0.000016 0.000028 0.000014
11 C -0.708275 0.466210 -1.495346 -0.000059 -0.000220 0.000048
12 C 0.827066 1.897084 0.128866 0.000132 0.000787 -0.000691
13 H 1.497160 3.740150 -0.374695 -0.000169 -0.000845 0.000681
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 10045.8 date: Mon Jul 4 02:47:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.82265E-07
Largest S eigenvalue : 6.11530E-06
Time after variat. SCF: 9541.3
Time prior to 1st pass: 9541.3
Resetting Diis
Total DFT energy = -831.899556161058
One electron energy = -3197.064533246850
Coulomb energy = 1442.073873860902
Exchange-Corr. energy = -106.108948018499
Nuclear repulsion energy = 1029.200051243389
Numeric. integr. density = 112.000025881108
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000041 0.000070
2 N 3.560189 1.847677 3.865685 -0.000034 0.000063 -0.000067
3 O 4.375274 3.936529 3.229010 0.000003 -0.000000 0.000014
4 C 1.556318 0.677312 2.351136 -0.000099 -0.000163 0.000004
5 C 0.586028 -1.626986 3.116418 0.000034 -0.000032 0.000025
6 C -1.725133 -2.597532 1.895112 -0.000056 0.000013 -0.000007
7 O -4.109266 -1.812056 3.234846 -0.000008 0.000006 -0.000017
8 C -1.736596 -1.852042 -0.809024 0.000010 0.000047 -0.000040
9 O -3.090420 -3.370886 -2.438846 0.000027 0.000013 0.000035
10 C -1.627351 -5.204917 -3.762596 -0.000010 0.000019 0.000007
11 C -0.708275 0.466210 -1.495346 0.000059 0.000110 -0.000082
12 C 0.827066 1.897084 0.128866 -0.000154 -0.000783 0.000614
13 H 1.497160 3.740150 -0.394695 0.000139 0.000796 -0.000653
14 N -1.149735 1.534479 -4.003216 0.000000 0.000000 0.000000
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 10120.2 date: Mon Jul 4 02:48:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.83385E-07
Largest S eigenvalue : 6.12294E-06
Time after variat. SCF: 9611.6
Time prior to 1st pass: 9611.6
Resetting Diis
Total DFT energy = -831.899546420692
One electron energy = -3197.084345937985
Coulomb energy = 1442.083292487399
Exchange-Corr. energy = -106.109112746574
Nuclear repulsion energy = 1029.210619776469
Numeric. integr. density = 112.000025286929
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000032 -0.000048 0.000089
2 N 3.560189 1.847677 3.865685 0.000004 0.000069 -0.000107
3 O 4.375274 3.936529 3.229010 -0.000008 -0.000018 0.000016
4 C 1.556318 0.677312 2.351136 0.000039 -0.000000 -0.000041
5 C 0.586028 -1.626986 3.116418 -0.000005 -0.000013 -0.000003
6 C -1.725133 -2.597532 1.895112 -0.000010 -0.000076 -0.000053
7 O -4.109266 -1.812056 3.234846 -0.000011 0.000012 -0.000026
8 C -1.736596 -1.852042 -0.809024 0.000016 0.000013 0.000157
9 O -3.090420 -3.370886 -2.438846 -0.000040 0.000013 0.000011
10 C -1.627351 -5.204917 -3.762596 -0.000014 0.000033 0.000023
11 C -0.708275 0.466210 -1.495346 -0.000856 -0.000148 -0.000105
12 C 0.827066 1.897084 0.128866 -0.000105 0.000108 -0.000309
13 H 1.497160 3.740150 -0.384695 -0.000039 -0.000006 0.000037
14 N -1.139735 1.534479 -4.003216 0.002572 0.000032 0.000655
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 10194.3 date: Mon Jul 4 02:49:38 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.79323E-07
Largest S eigenvalue : 6.11935E-06
Time after variat. SCF: 9681.6
Time prior to 1st pass: 9681.6
Resetting Diis
Total DFT energy = -831.899546530718
One electron energy = -3197.067487248531
Coulomb energy = 1442.076190253041
Exchange-Corr. energy = -106.109668091192
Nuclear repulsion energy = 1029.201418555964
Numeric. integr. density = 112.000026072919
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000038 -0.000052 0.000066
2 N 3.560189 1.847677 3.865685 -0.000007 0.000095 -0.000049
3 O 4.375274 3.936529 3.229010 -0.000014 -0.000034 0.000013
4 C 1.556318 0.677312 2.351136 -0.000018 0.000131 -0.000005
5 C 0.586028 -1.626986 3.116418 -0.000008 -0.000041 -0.000015
6 C -1.725133 -2.597532 1.895112 -0.000090 0.000090 0.000028
7 O -4.109266 -1.812056 3.234846 -0.000003 0.000003 -0.000005
8 C -1.736596 -1.852042 -0.809024 -0.000019 0.000044 -0.000273
9 O -3.090420 -3.370886 -2.438846 0.000054 -0.000008 0.000057
10 C -1.627351 -5.204917 -3.762596 -0.000014 0.000014 -0.000002
11 C -0.708275 0.466210 -1.495346 0.000862 0.000049 0.000068
12 C 0.827066 1.897084 0.128866 0.000087 -0.000099 0.000225
13 H 1.497160 3.740150 -0.384695 0.000007 -0.000047 -0.000001
14 N -1.159735 1.534479 -4.003216 -0.002551 0.000442 -0.000490
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 10268.6 date: Mon Jul 4 02:50:53 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81163E-07
Largest S eigenvalue : 6.12161E-06
Time after variat. SCF: 9751.6
Time prior to 1st pass: 9751.6
Resetting Diis
Total DFT energy = -831.899516298022
One electron energy = -3197.012937921147
Coulomb energy = 1442.050461264855
Exchange-Corr. energy = -106.110227717161
Nuclear repulsion energy = 1029.173188075432
Numeric. integr. density = 112.000025889995
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000024 -0.000061 0.000066
2 N 3.560189 1.847677 3.865685 0.000030 0.000159 -0.000077
3 O 4.375274 3.936529 3.229010 -0.000031 -0.000075 0.000025
4 C 1.556318 0.677312 2.351136 -0.000070 0.000056 -0.000107
5 C 0.586028 -1.626986 3.116418 -0.000011 -0.000055 -0.000009
6 C -1.725133 -2.597532 1.895112 -0.000096 -0.000016 0.000004
7 O -4.109266 -1.812056 3.234846 0.000000 0.000009 -0.000023
8 C -1.736596 -1.852042 -0.809024 0.000066 -0.000095 0.000299
9 O -3.090420 -3.370886 -2.438846 0.000032 0.000043 -0.000014
10 C -1.627351 -5.204917 -3.762596 -0.000012 -0.000016 0.000008
11 C -0.708275 0.466210 -1.495346 -0.000093 -0.001038 0.000090
12 C 0.827066 1.897084 0.128866 0.000070 0.000149 -0.000065
13 H 1.497160 3.740150 -0.384695 -0.000028 -0.000065 -0.000009
14 N -1.149735 1.544479 -4.003216 -0.000228 0.008409 0.000859
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 10342.7 date: Mon Jul 4 02:52:07 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81536E-07
Largest S eigenvalue : 6.12061E-06
Time after variat. SCF: 9821.6
Time prior to 1st pass: 9821.6
Resetting Diis
Total DFT energy = -831.899521203886
One electron energy = -3197.143859445748
Coulomb energy = 1442.112145926562
Exchange-Corr. energy = -106.108685461013
Nuclear repulsion energy = 1029.240877776313
Numeric. integr. density = 112.000025527974
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000045 -0.000039 0.000088
2 N 3.560189 1.847677 3.865685 -0.000031 0.000010 -0.000081
3 O 4.375274 3.936529 3.229010 0.000006 0.000016 0.000005
4 C 1.556318 0.677312 2.351136 0.000089 0.000068 0.000066
5 C 0.586028 -1.626986 3.116418 0.000000 0.000003 -0.000010
6 C -1.725133 -2.597532 1.895112 -0.000000 0.000031 -0.000023
7 O -4.109266 -1.812056 3.234846 -0.000013 0.000006 -0.000009
8 C -1.736596 -1.852042 -0.809024 -0.000067 0.000154 -0.000416
9 O -3.090420 -3.370886 -2.438846 -0.000022 -0.000041 0.000077
10 C -1.627351 -5.204917 -3.762596 -0.000015 0.000060 0.000011
11 C -0.708275 0.466210 -1.495346 0.000099 0.000954 -0.000136
12 C 0.827066 1.897084 0.128866 -0.000088 -0.000141 -0.000014
13 H 1.497160 3.740150 -0.384695 -0.000004 0.000013 0.000043
14 N -1.149735 1.524479 -4.003216 0.000218 -0.007789 -0.000780
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 10417.0 date: Mon Jul 4 02:53:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80423E-07
Largest S eigenvalue : 6.12139E-06
Time after variat. SCF: 9891.8
Time prior to 1st pass: 9891.8
Resetting Diis
Total DFT energy = -831.899524802459
One electron energy = -3197.161979571348
Coulomb energy = 1442.121729747891
Exchange-Corr. energy = -106.107959352194
Nuclear repulsion energy = 1029.248684373192
Numeric. integr. density = 112.000024381238
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000060 -0.000051 0.000102
2 N 3.560189 1.847677 3.865685 -0.000062 0.000064 -0.000119
3 O 4.375274 3.936529 3.229010 0.000008 -0.000008 0.000019
4 C 1.556318 0.677312 2.351136 0.000010 -0.000035 0.000086
5 C 0.586028 -1.626986 3.116418 0.000032 0.000003 0.000028
6 C -1.725133 -2.597532 1.895112 -0.000017 0.000016 -0.000008
7 O -4.109266 -1.812056 3.234846 -0.000039 -0.000005 0.000001
8 C -1.736596 -1.852042 -0.809024 0.000124 0.000397 -0.000097
9 O -3.090420 -3.370886 -2.438846 -0.000073 -0.000086 -0.000149
10 C -1.627351 -5.204917 -3.762596 -0.000060 0.000035 0.000066
11 C -0.708275 0.466210 -1.495346 -0.000124 0.000028 -0.001152
12 C 0.827066 1.897084 0.128866 -0.000140 0.000019 -0.000512
13 H 1.497160 3.740150 -0.384695 -0.000005 -0.000010 0.000033
14 N -1.149735 1.534479 -3.993216 0.000579 0.001032 0.006820
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 10491.1 date: Mon Jul 4 02:54:35 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.82317E-07
Largest S eigenvalue : 6.12084E-06
Time after variat. SCF: 9961.9
Time prior to 1st pass: 9961.9
Resetting Diis
Total DFT energy = -831.899526342585
One electron energy = -3196.992019441802
Coulomb energy = 1442.038532027567
Exchange-Corr. energy = -106.110937123482
Nuclear repulsion energy = 1029.164898195132
Numeric. integr. density = 112.000026855518
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000010 -0.000049 0.000055
2 N 3.560189 1.847677 3.865685 0.000059 0.000103 -0.000040
3 O 4.375274 3.936529 3.229010 -0.000031 -0.000047 0.000010
4 C 1.556318 0.677312 2.351136 0.000010 0.000165 -0.000131
5 C 0.586028 -1.626986 3.116418 -0.000045 -0.000056 -0.000047
6 C -1.725133 -2.597532 1.895112 -0.000082 -0.000001 -0.000017
7 O -4.109266 -1.812056 3.234846 0.000026 0.000021 -0.000033
8 C -1.736596 -1.852042 -0.809024 -0.000123 -0.000329 -0.000022
9 O -3.090420 -3.370886 -2.438846 0.000085 0.000089 0.000215
10 C -1.627351 -5.204917 -3.762596 0.000031 0.000011 -0.000044
11 C -0.708275 0.466210 -1.495346 0.000119 -0.000110 0.001068
12 C 0.827066 1.897084 0.128866 0.000118 -0.000011 0.000418
13 H 1.497160 3.740150 -0.384695 -0.000028 -0.000046 0.000004
14 N -1.149735 1.534479 -4.013216 -0.000559 -0.000653 -0.006707
15 O -1.380685 3.845529 -4.175565 0.000000 0.000000 0.000000
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 10565.5 date: Mon Jul 4 02:55:49 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81202E-07
Largest S eigenvalue : 6.11584E-06
Time after variat. SCF: 10032.2
Time prior to 1st pass: 10032.2
Resetting Diis
Total DFT energy = -831.899557327374
One electron energy = -3197.143936257181
Coulomb energy = 1442.114740033515
Exchange-Corr. energy = -106.109946944934
Nuclear repulsion energy = 1029.239585841226
Numeric. integr. density = 112.000025555955
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000049 0.000076
2 N 3.560189 1.847677 3.865685 -0.000004 0.000078 -0.000072
3 O 4.375274 3.936529 3.229010 -0.000010 -0.000023 0.000012
4 C 1.556318 0.677312 2.351136 0.000015 0.000070 -0.000011
5 C 0.586028 -1.626986 3.116418 -0.000006 -0.000023 -0.000013
6 C -1.725133 -2.597532 1.895112 -0.000059 0.000027 -0.000004
7 O -4.109266 -1.812056 3.234846 0.000000 0.000005 -0.000016
8 C -1.736596 -1.852042 -0.809024 0.000012 0.000029 -0.000114
9 O -3.090420 -3.370886 -2.438846 0.000014 0.000013 0.000034
10 C -1.627351 -5.204917 -3.762596 -0.000011 0.000016 0.000006
11 C -0.708275 0.466210 -1.495346 0.000182 0.000044 -0.000053
12 C 0.827066 1.897084 0.128866 -0.000015 0.000000 -0.000057
13 H 1.497160 3.740150 -0.384695 -0.000013 -0.000011 0.000013
14 N -1.149735 1.534479 -4.003216 -0.000831 0.000611 -0.000094
15 O -1.370685 3.845529 -4.175565 0.000380 -0.000717 0.000201
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 10639.7 date: Mon Jul 4 02:57:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81515E-07
Largest S eigenvalue : 6.12641E-06
Time after variat. SCF: 10102.1
Time prior to 1st pass: 10102.1
Resetting Diis
Total DFT energy = -831.899557519545
One electron energy = -3197.008984343318
Coulomb energy = 1442.045289630619
Exchange-Corr. energy = -106.108849645713
Nuclear repulsion energy = 1029.172986838867
Numeric. integr. density = 112.000025805791
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000051 0.000081
2 N 3.560189 1.847677 3.865685 -0.000000 0.000083 -0.000083
3 O 4.375274 3.936529 3.229010 -0.000009 -0.000024 0.000016
4 C 1.556318 0.677312 2.351136 0.000006 0.000061 -0.000033
5 C 0.586028 -1.626986 3.116418 -0.000010 -0.000035 -0.000007
6 C -1.725133 -2.597532 1.895112 -0.000039 -0.000013 -0.000027
7 O -4.109266 -1.812056 3.234846 -0.000013 0.000011 -0.000016
8 C -1.736596 -1.852042 -0.809024 -0.000014 0.000033 -0.000004
9 O -3.090420 -3.370886 -2.438846 0.000004 -0.000005 0.000037
10 C -1.627351 -5.204917 -3.762596 -0.000015 0.000030 0.000015
11 C -0.708275 0.466210 -1.495346 -0.000182 -0.000154 0.000020
12 C 0.827066 1.897084 0.128866 -0.000005 0.000008 -0.000026
13 H 1.497160 3.740150 -0.384695 -0.000017 -0.000037 0.000021
14 N -1.149735 1.534479 -4.003216 0.000849 -0.000189 0.000229
15 O -1.390685 3.845529 -4.175565 -0.000367 0.000385 -0.000166
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 10713.9 date: Mon Jul 4 02:58:18 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81250E-07
Largest S eigenvalue : 6.11611E-06
Time after variat. SCF: 10172.1
Time prior to 1st pass: 10172.1
Resetting Diis
Total DFT energy = -831.899531512311
One electron energy = -3196.661679836694
Coulomb energy = 1441.870305875291
Exchange-Corr. energy = -106.104917261716
Nuclear repulsion energy = 1028.996759710809
Numeric. integr. density = 112.000025909601
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000040 -0.000037 0.000074
2 N 3.560189 1.847677 3.865685 -0.000024 0.000038 -0.000075
3 O 4.375274 3.936529 3.229010 -0.000001 -0.000002 0.000010
4 C 1.556318 0.677312 2.351136 0.000019 0.000030 0.000042
5 C 0.586028 -1.626986 3.116418 0.000013 -0.000000 0.000002
6 C -1.725133 -2.597532 1.895112 -0.000031 -0.000011 -0.000007
7 O -4.109266 -1.812056 3.234846 -0.000022 0.000010 -0.000011
8 C -1.736596 -1.852042 -0.809024 0.000032 0.000123 -0.000049
9 O -3.090420 -3.370886 -2.438846 -0.000008 -0.000022 0.000036
10 C -1.627351 -5.204917 -3.762596 -0.000008 0.000030 0.000010
11 C -0.708275 0.466210 -1.495346 0.000078 -0.000521 0.000299
12 C 0.827066 1.897084 0.128866 -0.000054 -0.000010 -0.000132
13 H 1.497160 3.740150 -0.384695 0.000004 -0.000007 0.000028
14 N -1.149735 1.534479 -4.003216 0.000368 -0.004324 0.000545
15 O -1.380685 3.855529 -4.175565 -0.000522 0.005716 -0.000238
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 10787.8 date: Mon Jul 4 02:59:32 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81465E-07
Largest S eigenvalue : 6.12617E-06
Time after variat. SCF: 10242.0
Time prior to 1st pass: 10242.0
Resetting Diis
Total DFT energy = -831.899527023596
One electron energy = -3197.495456975782
Coulomb energy = 1442.292426156489
Exchange-Corr. energy = -106.114036997644
Nuclear repulsion energy = 1029.417540793340
Numeric. integr. density = 112.000025479400
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000025 -0.000059 0.000073
2 N 3.560189 1.847677 3.865685 0.000028 0.000133 -0.000079
3 O 4.375274 3.936529 3.229010 -0.000029 -0.000064 0.000021
4 C 1.556318 0.677312 2.351136 -0.000001 0.000088 -0.000078
5 C 0.586028 -1.626986 3.116418 -0.000019 -0.000047 -0.000019
6 C -1.725133 -2.597532 1.895112 -0.000065 0.000026 0.000001
7 O -4.109266 -1.812056 3.234846 0.000009 0.000005 -0.000020
8 C -1.736596 -1.852042 -0.809024 -0.000034 -0.000074 -0.000062
9 O -3.090420 -3.370886 -2.438846 0.000012 0.000018 0.000021
10 C -1.627351 -5.204917 -3.762596 -0.000020 0.000013 0.000010
11 C -0.708275 0.466210 -1.495346 -0.000068 0.000449 -0.000346
12 C 0.827066 1.897084 0.128866 0.000039 0.000022 0.000055
13 H 1.497160 3.740150 -0.384695 -0.000036 -0.000045 0.000005
14 N -1.149735 1.534479 -4.003216 -0.000377 0.005008 -0.000415
15 O -1.380685 3.835529 -4.175565 0.000569 -0.006313 0.000291
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 10862.3 date: Mon Jul 4 03:00:46 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81406E-07
Largest S eigenvalue : 6.11929E-06
Time after variat. SCF: 10312.3
Time prior to 1st pass: 10312.3
Resetting Diis
Total DFT energy = -831.899552755035
One electron energy = -3197.217562351517
Coulomb energy = 1442.151643962276
Exchange-Corr. energy = -106.109807733924
Nuclear repulsion energy = 1029.276173368129
Numeric. integr. density = 112.000025330118
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000027 -0.000049 0.000069
2 N 3.560189 1.847677 3.865685 0.000014 0.000087 -0.000065
3 O 4.375274 3.936529 3.229010 -0.000018 -0.000033 0.000011
4 C 1.556318 0.677312 2.351136 0.000014 0.000068 -0.000023
5 C 0.586028 -1.626986 3.116418 -0.000005 -0.000016 -0.000022
6 C -1.725133 -2.597532 1.895112 -0.000056 0.000015 -0.000014
7 O -4.109266 -1.812056 3.234846 0.000009 0.000006 -0.000021
8 C -1.736596 -1.852042 -0.809024 -0.000060 -0.000011 -0.000117
9 O -3.090420 -3.370886 -2.438846 0.000020 0.000017 0.000067
10 C -1.627351 -5.204917 -3.762596 -0.000002 0.000017 0.000000
11 C -0.708275 0.466210 -1.495346 -0.000048 0.000390 -0.000036
12 C 0.827066 1.897084 0.128866 -0.000042 0.000035 -0.000071
13 H 1.497160 3.740150 -0.384695 -0.000019 -0.000007 0.000003
14 N -1.149735 1.534479 -4.003216 -0.000119 0.000740 -0.001309
15 O -1.380685 3.845529 -4.165565 0.000192 -0.000441 0.001289
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 10936.8 date: Mon Jul 4 03:02:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81307E-07
Largest S eigenvalue : 6.12286E-06
Time after variat. SCF: 10382.6
Time prior to 1st pass: 10382.6
Resetting Diis
Total DFT energy = -831.899553079311
One electron energy = -3196.935235585055
Coulomb energy = 1442.008055186732
Exchange-Corr. energy = -106.109012884032
Nuclear repulsion energy = 1029.136640203044
Numeric. integr. density = 112.000026054743
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000042 -0.000049 0.000085
2 N 3.560189 1.847677 3.865685 -0.000017 0.000071 -0.000087
3 O 4.375274 3.936529 3.229010 -0.000002 -0.000015 0.000016
4 C 1.556318 0.677312 2.351136 0.000006 0.000062 -0.000021
5 C 0.586028 -1.626986 3.116418 -0.000009 -0.000040 0.000002
6 C -1.725133 -2.597532 1.895112 -0.000041 -0.000002 -0.000013
7 O -4.109266 -1.812056 3.234846 -0.000022 0.000009 -0.000011
8 C -1.736596 -1.852042 -0.809024 0.000057 0.000071 -0.000000
9 O -3.090420 -3.370886 -2.438846 -0.000004 -0.000011 0.000002
10 C -1.627351 -5.204917 -3.762596 -0.000024 0.000029 0.000020
11 C -0.708275 0.466210 -1.495346 0.000049 -0.000489 0.000001
12 C 0.827066 1.897084 0.128866 0.000021 -0.000027 -0.000012
13 H 1.497160 3.740150 -0.384695 -0.000011 -0.000041 0.000030
14 N -1.149735 1.534479 -4.003216 0.000134 -0.000323 0.001447
15 O -1.380685 3.845529 -4.185565 -0.000174 0.000099 -0.001256
16 O -1.254241 0.109189 -5.838731 0.000000 0.000000 0.000000
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 11011.4 date: Mon Jul 4 03:03:15 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81687E-07
Largest S eigenvalue : 6.12046E-06
Time after variat. SCF: 10453.2
Time prior to 1st pass: 10453.2
Resetting Diis
Total DFT energy = -831.899557601263
One electron energy = -3197.090736943704
Coulomb energy = 1442.087370904025
Exchange-Corr. energy = -106.109658376229
Nuclear repulsion energy = 1029.213466814645
Numeric. integr. density = 112.000026094547
Total iterative time = 48.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000051 0.000074
2 N 3.560189 1.847677 3.865685 -0.000002 0.000090 -0.000069
3 O 4.375274 3.936529 3.229010 -0.000011 -0.000028 0.000015
4 C 1.556318 0.677312 2.351136 -0.000003 0.000077 -0.000032
5 C 0.586028 -1.626986 3.116418 -0.000007 -0.000035 -0.000013
6 C -1.725133 -2.597532 1.895112 -0.000059 0.000021 0.000003
7 O -4.109266 -1.812056 3.234846 -0.000004 0.000009 -0.000018
8 C -1.736596 -1.852042 -0.809024 -0.000025 -0.000001 -0.000105
9 O -3.090420 -3.370886 -2.438846 0.000031 -0.000030 0.000096
10 C -1.627351 -5.204917 -3.762596 -0.000029 0.000039 0.000017
11 C -0.708275 0.466210 -1.495346 0.000199 -0.000055 -0.000148
12 C 0.827066 1.897084 0.128866 0.000023 -0.000012 -0.000026
13 H 1.497160 3.740150 -0.384695 -0.000013 -0.000028 0.000014
14 N -1.149735 1.534479 -4.003216 -0.000788 0.000113 -0.000153
15 O -1.380685 3.845529 -4.175565 0.000277 -0.000094 0.000077
16 O -1.244241 0.109189 -5.838731 0.000329 0.000026 0.000228
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 11086.1 date: Mon Jul 4 03:04:30 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81047E-07
Largest S eigenvalue : 6.12168E-06
Time after variat. SCF: 10523.9
Time prior to 1st pass: 10523.9
Resetting Diis
Total DFT energy = -831.899557681077
One electron energy = -3197.062249608771
Coulomb energy = 1442.072815027609
Exchange-Corr. energy = -106.109158046849
Nuclear repulsion energy = 1029.199034946935
Numeric. integr. density = 112.000025278842
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000050 0.000083
2 N 3.560189 1.847677 3.865685 -0.000002 0.000073 -0.000087
3 O 4.375274 3.936529 3.229010 -0.000010 -0.000021 0.000014
4 C 1.556318 0.677312 2.351136 0.000024 0.000056 -0.000014
5 C 0.586028 -1.626986 3.116418 -0.000008 -0.000021 -0.000008
6 C -1.725133 -2.597532 1.895112 -0.000041 -0.000007 -0.000031
7 O -4.109266 -1.812056 3.234846 -0.000008 0.000006 -0.000014
8 C -1.736596 -1.852042 -0.809024 0.000022 0.000059 -0.000013
9 O -3.090420 -3.370886 -2.438846 -0.000014 0.000039 -0.000027
10 C -1.627351 -5.204917 -3.762596 0.000001 0.000009 0.000005
11 C -0.708275 0.466210 -1.495346 -0.000197 -0.000050 0.000114
12 C 0.827066 1.897084 0.128866 -0.000042 0.000022 -0.000058
13 H 1.497160 3.740150 -0.384695 -0.000018 -0.000023 0.000021
14 N -1.149735 1.534479 -4.003216 0.000806 0.000372 0.000314
15 O -1.380685 3.845529 -4.175565 -0.000258 -0.000275 -0.000037
16 O -1.264241 0.109189 -5.838731 -0.000333 -0.000127 -0.000334
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 11160.3 date: Mon Jul 4 03:05:44 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81198E-07
Largest S eigenvalue : 6.12118E-06
Time after variat. SCF: 10594.0
Time prior to 1st pass: 10594.0
Resetting Diis
Total DFT energy = -831.899543350938
One electron energy = -3197.191799546510
Coulomb energy = 1442.137969084397
Exchange-Corr. energy = -106.112203506779
Nuclear repulsion energy = 1029.266490617954
Numeric. integr. density = 112.000025215685
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000032 -0.000047 0.000073
2 N 3.560189 1.847677 3.865685 0.000000 0.000075 -0.000075
3 O 4.375274 3.936529 3.229010 -0.000010 -0.000020 0.000012
4 C 1.556318 0.677312 2.351136 0.000015 0.000091 -0.000030
5 C 0.586028 -1.626986 3.116418 -0.000019 -0.000037 -0.000017
6 C -1.725133 -2.597532 1.895112 -0.000056 0.000015 -0.000001
7 O -4.109266 -1.812056 3.234846 -0.000007 0.000011 -0.000013
8 C -1.736596 -1.852042 -0.809024 -0.000042 -0.000043 -0.000100
9 O -3.090420 -3.370886 -2.438846 0.000032 -0.000023 0.000129
10 C -1.627351 -5.204917 -3.762596 0.000007 0.000005 0.000002
11 C -0.708275 0.466210 -1.495346 -0.000012 0.000109 -0.000193
12 C 0.827066 1.897084 0.128866 -0.000006 0.000017 0.000013
13 H 1.497160 3.740150 -0.384695 -0.000003 -0.000022 0.000017
14 N -1.149735 1.534479 -4.003216 -0.000046 -0.002168 -0.001570
15 O -1.380685 3.845529 -4.175565 0.000026 -0.001126 -0.000735
16 O -1.254241 0.119189 -5.838731 0.000074 0.003227 0.002416
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 11234.4 date: Mon Jul 4 03:06:58 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81526E-07
Largest S eigenvalue : 6.12095E-06
Time after variat. SCF: 10664.1
Time prior to 1st pass: 10664.1
Resetting Diis
Total DFT energy = -831.899542849730
One electron energy = -3196.962943462632
Coulomb energy = 1442.023163707328
Exchange-Corr. energy = -106.106652437389
Nuclear repulsion energy = 1029.146889342963
Numeric. integr. density = 112.000026131944
Total iterative time = 48.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000038 -0.000051 0.000080
2 N 3.560189 1.847677 3.865685 -0.000001 0.000092 -0.000082
3 O 4.375274 3.936529 3.229010 -0.000014 -0.000036 0.000018
4 C 1.556318 0.677312 2.351136 0.000005 0.000034 -0.000010
5 C 0.586028 -1.626986 3.116418 0.000008 -0.000015 -0.000002
6 C -1.725133 -2.597532 1.895112 -0.000041 -0.000001 -0.000019
7 O -4.109266 -1.812056 3.234846 -0.000006 0.000005 -0.000019
8 C -1.736596 -1.852042 -0.809024 0.000040 0.000101 -0.000014
9 O -3.090420 -3.370886 -2.438846 -0.000020 0.000027 -0.000066
10 C -1.627351 -5.204917 -3.762596 -0.000035 0.000043 0.000018
11 C -0.708275 0.466210 -1.495346 0.000016 -0.000201 0.000153
12 C 0.827066 1.897084 0.128866 -0.000013 -0.000009 -0.000094
13 H 1.497160 3.740150 -0.384695 -0.000029 -0.000030 0.000017
14 N -1.149735 1.534479 -4.003216 0.000058 0.002595 0.001652
15 O -1.380685 3.845529 -4.175565 -0.000005 0.000740 0.000760
16 O -1.254241 0.099189 -5.838731 -0.000073 -0.003256 -0.002425
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 11308.6 date: Mon Jul 4 03:08:13 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81999E-07
Largest S eigenvalue : 6.12211E-06
Time after variat. SCF: 10734.2
Time prior to 1st pass: 10734.2
Resetting Diis
Total DFT energy = -831.899538488008
One electron energy = -3197.491863402515
Coulomb energy = 1442.289614870107
Exchange-Corr. energy = -106.113115981696
Nuclear repulsion energy = 1029.415826026096
Numeric. integr. density = 112.000025616418
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000017 -0.000043 0.000049
2 N 3.560189 1.847677 3.865685 0.000022 0.000095 -0.000053
3 O 4.375274 3.936529 3.229010 -0.000022 -0.000038 0.000012
4 C 1.556318 0.677312 2.351136 -0.000023 0.000062 -0.000054
5 C 0.586028 -1.626986 3.116418 -0.000016 -0.000034 -0.000018
6 C -1.725133 -2.597532 1.895112 -0.000065 0.000014 0.000011
7 O -4.109266 -1.812056 3.234846 0.000012 0.000013 -0.000026
8 C -1.736596 -1.852042 -0.809024 -0.000056 -0.000064 -0.000105
9 O -3.090420 -3.370886 -2.438846 0.000061 0.000062 0.000089
10 C -1.627351 -5.204917 -3.762596 0.000016 0.000013 -0.000017
11 C -0.708275 0.466210 -1.495346 -0.000112 -0.000330 -0.000593
12 C 0.827066 1.897084 0.128866 0.000038 0.000090 -0.000028
13 H 1.497160 3.740150 -0.384695 -0.000003 -0.000028 0.000017
14 N -1.149735 1.534479 -4.003216 -0.000250 -0.001473 -0.003743
15 O -1.380685 3.845529 -4.175565 0.000083 -0.000726 0.000231
16 O -1.254241 0.109189 -5.828731 0.000278 0.002411 0.004184
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 11382.9 date: Mon Jul 4 03:09:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80727E-07
Largest S eigenvalue : 6.12003E-06
Time after variat. SCF: 10804.5
Time prior to 1st pass: 10804.5
Resetting Diis
Total DFT energy = -831.899538310321
One electron energy = -3196.663952704152
Coulomb energy = 1441.872238418007
Exchange-Corr. energy = -106.105803000808
Nuclear repulsion energy = 1028.997978976632
Numeric. integr. density = 112.000025684672
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000047 -0.000050 0.000095
2 N 3.560189 1.847677 3.865685 -0.000019 0.000070 -0.000098
3 O 4.375274 3.936529 3.229010 -0.000006 -0.000026 0.000019
4 C 1.556318 0.677312 2.351136 0.000039 0.000054 0.000018
5 C 0.586028 -1.626986 3.116418 0.000010 -0.000012 0.000001
6 C -1.725133 -2.597532 1.895112 -0.000028 0.000001 -0.000022
7 O -4.109266 -1.812056 3.234846 -0.000025 0.000003 -0.000006
8 C -1.736596 -1.852042 -0.809024 0.000054 0.000113 -0.000004
9 O -3.090420 -3.370886 -2.438846 -0.000055 -0.000063 -0.000032
10 C -1.627351 -5.204917 -3.762596 -0.000046 0.000032 0.000039
11 C -0.708275 0.466210 -1.495346 0.000120 0.000240 0.000544
12 C 0.827066 1.897084 0.128866 -0.000053 -0.000078 -0.000049
13 H 1.497160 3.740150 -0.384695 -0.000029 -0.000023 0.000016
14 N -1.149735 1.534479 -4.003216 0.000262 0.001862 0.003809
15 O -1.380685 3.845529 -4.175565 -0.000064 0.000364 -0.000192
16 O -1.254241 0.109189 -5.848731 -0.000273 -0.002415 -0.004187
17 H 1.407618 -2.613814 4.695927 0.000000 0.000000 0.000000
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 11456.9 date: Mon Jul 4 03:10:41 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81496E-07
Largest S eigenvalue : 6.13207E-06
Time after variat. SCF: 10874.2
Time prior to 1st pass: 10874.2
Resetting Diis
Total DFT energy = -831.899554625993
One electron energy = -3197.058947358710
Coulomb energy = 1442.070867864719
Exchange-Corr. energy = -106.108681804582
Nuclear repulsion energy = 1029.197206672579
Numeric. integr. density = 112.000025806502
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000011 -0.000065 0.000063
2 N 3.560189 1.847677 3.865685 -0.000007 0.000099 -0.000057
3 O 4.375274 3.936529 3.229010 -0.000010 -0.000019 0.000012
4 C 1.556318 0.677312 2.351136 0.000069 0.000008 0.000077
5 C 0.586028 -1.626986 3.116418 -0.000888 0.000467 -0.001037
6 C -1.725133 -2.597532 1.895112 -0.000073 0.000118 -0.000180
7 O -4.109266 -1.812056 3.234846 -0.000022 0.000007 -0.000009
8 C -1.736596 -1.852042 -0.809024 -0.000004 0.000008 -0.000085
9 O -3.090420 -3.370886 -2.438846 -0.000005 0.000014 0.000021
10 C -1.627351 -5.204917 -3.762596 -0.000013 0.000025 0.000015
11 C -0.708275 0.466210 -1.495346 -0.000019 -0.000071 -0.000011
12 C 0.827066 1.897084 0.128866 0.000001 -0.000019 -0.000044
13 H 1.497160 3.740150 -0.384695 0.000002 -0.000034 0.000016
14 N -1.149735 1.534479 -4.003216 0.000005 0.000221 0.000056
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000179 0.000020
16 O -1.254241 0.109189 -5.838731 0.000000 -0.000032 -0.000032
17 H 1.417618 -2.613814 4.695927 0.000919 -0.000518 0.001160
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 11531.0 date: Mon Jul 4 03:11:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81221E-07
Largest S eigenvalue : 6.10998E-06
Time after variat. SCF: 10944.3
Time prior to 1st pass: 10944.3
Resetting Diis
Total DFT energy = -831.899553951598
One electron energy = -3197.089618268448
Coulomb energy = 1442.084318076874
Exchange-Corr. energy = -106.110236376111
Nuclear repulsion energy = 1029.215982616087
Numeric. integr. density = 112.000025599087
Total iterative time = 29.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000055 -0.000031 0.000082
2 N 3.560189 1.847677 3.865685 0.000006 0.000045 -0.000078
3 O 4.375274 3.936529 3.229010 -0.000008 -0.000017 0.000010
4 C 1.556318 0.677312 2.351136 -0.000032 0.000142 -0.000121
5 C 0.586028 -1.626986 3.116418 0.000858 -0.000529 0.001016
6 C -1.725133 -2.597532 1.895112 -0.000048 -0.000109 0.000150
7 O -4.109266 -1.812056 3.234846 0.000018 0.000005 -0.000029
8 C -1.736596 -1.852042 -0.809024 -0.000007 0.000048 -0.000043
9 O -3.090420 -3.370886 -2.438846 0.000029 -0.000001 0.000056
10 C -1.627351 -5.204917 -3.762596 -0.000010 0.000022 0.000005
11 C -0.708275 0.466210 -1.495346 0.000008 -0.000046 -0.000032
12 C 0.827066 1.897084 0.128866 -0.000022 0.000027 -0.000030
13 H 1.497160 3.740150 -0.384695 -0.000027 -0.000002 0.000014
14 N -1.149735 1.534479 -4.003216 0.000006 0.000157 0.000042
15 O -1.380685 3.845529 -4.175565 0.000008 -0.000143 0.000016
16 O -1.254241 0.109189 -5.838731 0.000005 -0.000014 -0.000006
17 H 1.397618 -2.613814 4.695927 -0.000869 0.000470 -0.001048
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 11586.1 date: Mon Jul 4 03:12:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80892E-07
Largest S eigenvalue : 6.12375E-06
Time after variat. SCF: 10995.3
Time prior to 1st pass: 10995.3
Resetting Diis
Total DFT energy = -831.899553511943
One electron energy = -3197.113888279218
Coulomb energy = 1442.099089958829
Exchange-Corr. energy = -106.110414649422
Nuclear repulsion energy = 1029.225659457869
Numeric. integr. density = 112.000025424032
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000027 -0.000038 0.000060
2 N 3.560189 1.847677 3.865685 0.000034 0.000062 -0.000058
3 O 4.375274 3.936529 3.229010 -0.000012 -0.000013 0.000006
4 C 1.556318 0.677312 2.351136 0.000145 0.000001 0.000188
5 C 0.586028 -1.626986 3.116418 0.000458 -0.001220 0.001201
6 C -1.725133 -2.597532 1.895112 -0.000130 0.000099 -0.000125
7 O -4.109266 -1.812056 3.234846 -0.000001 0.000005 -0.000017
8 C -1.736596 -1.852042 -0.809024 -0.000043 0.000035 -0.000051
9 O -3.090420 -3.370886 -2.438846 0.000024 -0.000006 0.000032
10 C -1.627351 -5.204917 -3.762596 -0.000016 0.000027 0.000005
11 C -0.708275 0.466210 -1.495346 0.000008 -0.000050 -0.000036
12 C 0.827066 1.897084 0.128866 -0.000050 -0.000039 -0.000032
13 H 1.497160 3.740150 -0.384695 -0.000024 -0.000024 0.000036
14 N -1.149735 1.534479 -4.003216 0.000013 0.000222 0.000080
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000179 0.000020
16 O -1.254241 0.109189 -5.838731 -0.000001 -0.000040 -0.000041
17 H 1.407618 -2.603814 4.695927 -0.000484 0.001186 -0.001270
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 11660.1 date: Mon Jul 4 03:14:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81821E-07
Largest S eigenvalue : 6.11844E-06
Time after variat. SCF: 11065.3
Time prior to 1st pass: 11065.3
Resetting Diis
Total DFT energy = -831.899552998629
One electron energy = -3197.039919872730
Coulomb energy = 1442.061265226434
Exchange-Corr. energy = -106.108453840125
Nuclear repulsion energy = 1029.187555487792
Numeric. integr. density = 112.000025929318
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000045 -0.000064 0.000099
2 N 3.560189 1.847677 3.865685 -0.000038 0.000105 -0.000099
3 O 4.375274 3.936529 3.229010 -0.000011 -0.000039 0.000022
4 C 1.556318 0.677312 2.351136 -0.000120 0.000139 -0.000235
5 C 0.586028 -1.626986 3.116418 -0.000466 0.001164 -0.001204
6 C -1.725133 -2.597532 1.895112 0.000026 -0.000084 0.000093
7 O -4.109266 -1.812056 3.234846 -0.000012 0.000010 -0.000015
8 C -1.736596 -1.852042 -0.809024 0.000039 0.000026 -0.000071
9 O -3.090420 -3.370886 -2.438846 -0.000005 0.000014 0.000041
10 C -1.627351 -5.204917 -3.762596 -0.000011 0.000021 0.000016
11 C -0.708275 0.466210 -1.495346 -0.000007 -0.000057 0.000002
12 C 0.827066 1.897084 0.128866 0.000030 0.000047 -0.000053
13 H 1.497160 3.740150 -0.384695 -0.000008 -0.000029 -0.000001
14 N -1.149735 1.534479 -4.003216 0.000003 0.000224 0.000059
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000180 0.000018
16 O -1.254241 0.109189 -5.838731 0.000002 -0.000033 -0.000034
17 H 1.407618 -2.623814 4.695927 0.000512 -0.001230 0.001356
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 11734.1 date: Mon Jul 4 03:15:18 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81202E-07
Largest S eigenvalue : 6.11593E-06
Time after variat. SCF: 11135.3
Time prior to 1st pass: 11135.3
Resetting Diis
Total DFT energy = -831.899547437933
One electron energy = -3197.031369938278
Coulomb energy = 1442.056458914042
Exchange-Corr. energy = -106.107920362799
Nuclear repulsion energy = 1029.183283949103
Numeric. integr. density = 112.000025299710
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000021 -0.000090 0.000090
2 N 3.560189 1.847677 3.865685 -0.000004 0.000081 -0.000129
3 O 4.375274 3.936529 3.229010 -0.000007 -0.000021 0.000019
4 C 1.556318 0.677312 2.351136 -0.000007 0.000126 -0.000078
5 C 0.586028 -1.626986 3.116418 -0.001009 0.001184 -0.002147
6 C -1.725133 -2.597532 1.895112 -0.000095 0.000066 -0.000086
7 O -4.109266 -1.812056 3.234846 0.000001 0.000007 -0.000018
8 C -1.736596 -1.852042 -0.809024 -0.000046 0.000027 -0.000034
9 O -3.090420 -3.370886 -2.438846 0.000024 -0.000006 0.000031
10 C -1.627351 -5.204917 -3.762596 -0.000016 0.000026 0.000005
11 C -0.708275 0.466210 -1.495346 0.000007 -0.000054 -0.000032
12 C 0.827066 1.897084 0.128866 -0.000016 0.000016 -0.000002
13 H 1.497160 3.740150 -0.384695 -0.000028 -0.000016 0.000020
14 N -1.149735 1.534479 -4.003216 0.000012 0.000206 0.000072
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000168 0.000018
16 O -1.254241 0.109189 -5.838731 -0.000000 -0.000036 -0.000037
17 H 1.407618 -2.613814 4.705927 0.001112 -0.001314 0.002304
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 11808.9 date: Mon Jul 4 03:16:33 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81520E-07
Largest S eigenvalue : 6.12623E-06
Time after variat. SCF: 11206.1
Time prior to 1st pass: 11206.1
Resetting Diis
Total DFT energy = -831.899548456439
One electron energy = -3197.122326720023
Coulomb energy = 1442.103733596777
Exchange-Corr. energy = -106.110953876039
Nuclear repulsion energy = 1029.229998542845
Numeric. integr. density = 112.000026067798
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000052 -0.000014 0.000071
2 N 3.560189 1.847677 3.865685 -0.000001 0.000085 -0.000029
3 O 4.375274 3.936529 3.229010 -0.000014 -0.000027 0.000008
4 C 1.556318 0.677312 2.351136 0.000033 0.000019 0.000025
5 C 0.586028 -1.626986 3.116418 0.001023 -0.001283 0.002165
6 C -1.725133 -2.597532 1.895112 -0.000012 -0.000052 0.000050
7 O -4.109266 -1.812056 3.234846 -0.000014 0.000008 -0.000013
8 C -1.736596 -1.852042 -0.809024 0.000042 0.000036 -0.000093
9 O -3.090420 -3.370886 -2.438846 -0.000002 0.000017 0.000045
10 C -1.627351 -5.204917 -3.762596 -0.000010 0.000023 0.000018
11 C -0.708275 0.466210 -1.495346 -0.000009 -0.000057 -0.000001
12 C 0.827066 1.897084 0.128866 -0.000006 -0.000008 -0.000085
13 H 1.497160 3.740150 -0.384695 -0.000004 -0.000036 0.000015
14 N -1.149735 1.534479 -4.003216 0.000004 0.000230 0.000063
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000188 0.000020
16 O -1.254241 0.109189 -5.838731 0.000002 -0.000032 -0.000031
17 H 1.407618 -2.613814 4.685927 -0.001107 0.001306 -0.002232
18 H -1.875927 -4.644927 2.054821 0.000000 0.000000 0.000000
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 11883.0 date: Mon Jul 4 03:17:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81475E-07
Largest S eigenvalue : 6.11650E-06
Time after variat. SCF: 11276.2
Time prior to 1st pass: 11276.2
Resetting Diis
Total DFT energy = -831.899556117604
One electron energy = -3197.083573273607
Coulomb energy = 1442.083987802281
Exchange-Corr. energy = -106.109571873073
Nuclear repulsion energy = 1029.209601226795
Numeric. integr. density = 112.000026460002
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000035 -0.000051 0.000077
2 N 3.560189 1.847677 3.865685 -0.000011 0.000070 -0.000070
3 O 4.375274 3.936529 3.229010 -0.000015 -0.000026 0.000010
4 C 1.556318 0.677312 2.351136 0.000005 0.000063 -0.000078
5 C 0.586028 -1.626986 3.116418 -0.000078 -0.000311 0.000017
6 C -1.725133 -2.597532 1.895112 -0.000450 -0.000237 -0.000062
7 O -4.109266 -1.812056 3.234846 -0.000111 0.000331 0.000061
8 C -1.736596 -1.852042 -0.809024 0.000011 0.000021 -0.000048
9 O -3.090420 -3.370886 -2.438846 0.000001 0.000022 0.000045
10 C -1.627351 -5.204917 -3.762596 -0.000007 0.000020 0.000012
11 C -0.708275 0.466210 -1.495346 0.000015 -0.000054 -0.000023
12 C 0.827066 1.897084 0.128866 -0.000012 -0.000001 -0.000039
13 H 1.497160 3.740150 -0.384695 -0.000014 -0.000026 0.000017
14 N -1.149735 1.534479 -4.003216 0.000010 0.000226 0.000070
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000181 0.000020
16 O -1.254241 0.109189 -5.838731 -0.000000 -0.000038 -0.000039
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000007 0.000065
18 H -1.865927 -4.644927 2.054821 0.000628 0.000159 -0.000062
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 11957.0 date: Mon Jul 4 03:19:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81257E-07
Largest S eigenvalue : 6.12570E-06
Time after variat. SCF: 11346.1
Time prior to 1st pass: 11346.1
Resetting Diis
Total DFT energy = -831.899556239755
One electron energy = -3197.070350103122
Coulomb energy = 1442.076565149162
Exchange-Corr. energy = -106.109308491566
Nuclear repulsion energy = 1029.203537205770
Numeric. integr. density = 112.000024965736
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000038 -0.000051 0.000084
2 N 3.560189 1.847677 3.865685 0.000004 0.000091 -0.000088
3 O 4.375274 3.936529 3.229010 -0.000005 -0.000021 0.000017
4 C 1.556318 0.677312 2.351136 0.000017 0.000071 0.000031
5 C 0.586028 -1.626986 3.116418 0.000060 0.000251 -0.000040
6 C -1.725133 -2.597532 1.895112 0.000352 0.000262 0.000028
7 O -4.109266 -1.812056 3.234846 0.000100 -0.000316 -0.000094
8 C -1.736596 -1.852042 -0.809024 -0.000013 0.000043 -0.000070
9 O -3.090420 -3.370886 -2.438846 0.000019 -0.000013 0.000028
10 C -1.627351 -5.204917 -3.762596 -0.000019 0.000027 0.000009
11 C -0.708275 0.466210 -1.495346 -0.000016 -0.000058 -0.000009
12 C 0.827066 1.897084 0.128866 -0.000008 0.000009 -0.000047
13 H 1.497160 3.740150 -0.384695 -0.000017 -0.000024 0.000018
14 N -1.149735 1.534479 -4.003216 0.000006 0.000224 0.000072
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000178 0.000017
16 O -1.254241 0.109189 -5.838731 0.000001 -0.000038 -0.000041
17 H 1.407618 -2.613814 4.695927 0.000019 -0.000036 0.000040
18 H -1.885927 -4.644927 2.054821 -0.000619 -0.000200 0.000070
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 12034.5 date: Mon Jul 4 03:20:18 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81735E-07
Largest S eigenvalue : 6.12000E-06
Time after variat. SCF: 11416.1
Time prior to 1st pass: 11416.1
Resetting Diis
Total DFT energy = -831.899542891598
One electron energy = -3197.139867934550
Coulomb energy = 1442.113272186800
Exchange-Corr. energy = -106.111422235306
Nuclear repulsion energy = 1029.238475091458
Numeric. integr. density = 112.000026868952
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000031 -0.000048 0.000071
2 N 3.560189 1.847677 3.865685 0.000004 0.000074 -0.000067
3 O 4.375274 3.936529 3.229010 -0.000015 -0.000028 0.000012
4 C 1.556318 0.677312 2.351136 0.000006 0.000076 -0.000046
5 C 0.586028 -1.626986 3.116418 -0.000053 -0.000101 0.000008
6 C -1.725133 -2.597532 1.895112 -0.000276 -0.003039 0.000236
7 O -4.109266 -1.812056 3.234846 0.000087 -0.000169 -0.000071
8 C -1.736596 -1.852042 -0.809024 -0.000042 -0.000064 -0.000024
9 O -3.090420 -3.370886 -2.438846 0.000004 0.000025 0.000019
10 C -1.627351 -5.204917 -3.762596 -0.000008 0.000024 0.000016
11 C -0.708275 0.466210 -1.495346 0.000017 -0.000043 -0.000002
12 C 0.827066 1.897084 0.128866 -0.000006 0.000008 -0.000043
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000026 0.000017
14 N -1.149735 1.534479 -4.003216 0.000004 0.000206 0.000051
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000175 0.000023
16 O -1.254241 0.109189 -5.838731 0.000002 -0.000029 -0.000027
17 H 1.407618 -2.613814 4.695927 0.000014 -0.000011 0.000051
18 H -1.875927 -4.634927 2.054821 0.000189 0.003315 -0.000217
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 12108.6 date: Mon Jul 4 03:21:33 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.80981E-07
Largest S eigenvalue : 6.12213E-06
Time after variat. SCF: 11486.2
Time prior to 1st pass: 11486.2
Resetting Diis
Total DFT energy = -831.899542882327
One electron energy = -3197.013976539974
Coulomb energy = 1442.046983853547
Exchange-Corr. energy = -106.107459951678
Nuclear repulsion energy = 1029.174909755778
Numeric. integr. density = 112.000024570892
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000038 -0.000051 0.000082
2 N 3.560189 1.847677 3.865685 -0.000005 0.000085 -0.000084
3 O 4.375274 3.936529 3.229010 -0.000007 -0.000022 0.000015
4 C 1.556318 0.677312 2.351136 0.000016 0.000052 0.000007
5 C 0.586028 -1.626986 3.116418 0.000038 0.000045 -0.000028
6 C -1.725133 -2.597532 1.895112 0.000167 0.002949 -0.000250
7 O -4.109266 -1.812056 3.234846 -0.000098 0.000184 0.000038
8 C -1.736596 -1.852042 -0.809024 0.000038 0.000121 -0.000093
9 O -3.090420 -3.370886 -2.438846 0.000013 -0.000019 0.000049
10 C -1.627351 -5.204917 -3.762596 -0.000019 0.000023 0.000005
11 C -0.708275 0.466210 -1.495346 -0.000017 -0.000058 -0.000037
12 C 0.827066 1.897084 0.128866 -0.000013 0.000002 -0.000039
13 H 1.497160 3.740150 -0.384695 -0.000014 -0.000020 0.000016
14 N -1.149735 1.534479 -4.003216 0.000010 0.000212 0.000074
15 O -1.380685 3.845529 -4.175565 0.000008 -0.000165 0.000013
16 O -1.254241 0.109189 -5.838731 -0.000000 -0.000035 -0.000038
17 H 1.407618 -2.613814 4.695927 0.000018 -0.000029 0.000050
18 H -1.875927 -4.654927 2.054821 -0.000168 -0.003244 0.000212
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 12182.7 date: Mon Jul 4 03:22:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81581E-07
Largest S eigenvalue : 6.11808E-06
Time after variat. SCF: 11556.0
Time prior to 1st pass: 11556.0
Resetting Diis
Total DFT energy = -831.899556287552
One electron energy = -3197.059764392290
Coulomb energy = 1442.071613029662
Exchange-Corr. energy = -106.109289856582
Nuclear repulsion energy = 1029.197884931658
Numeric. integr. density = 112.000027025204
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000037 -0.000051 0.000079
2 N 3.560189 1.847677 3.865685 -0.000012 0.000076 -0.000072
3 O 4.375274 3.936529 3.229010 -0.000009 -0.000024 0.000011
4 C 1.556318 0.677312 2.351136 -0.000013 0.000065 -0.000039
5 C 0.586028 -1.626986 3.116418 -0.000025 -0.000188 0.000034
6 C -1.725133 -2.597532 1.895112 -0.000107 0.000263 -0.000517
7 O -4.109266 -1.812056 3.234846 0.000067 -0.000179 -0.000035
8 C -1.736596 -1.852042 -0.809024 0.000052 0.000366 -0.000130
9 O -3.090420 -3.370886 -2.438846 0.000022 -0.000000 0.000072
10 C -1.627351 -5.204917 -3.762596 -0.000011 0.000024 0.000002
11 C -0.708275 0.466210 -1.495346 -0.000032 -0.000060 -0.000064
12 C 0.827066 1.897084 0.128866 -0.000006 0.000006 -0.000035
13 H 1.497160 3.740150 -0.384695 -0.000017 -0.000024 0.000019
14 N -1.149735 1.534479 -4.003216 0.000024 0.000234 0.000074
15 O -1.380685 3.845529 -4.175565 0.000006 -0.000175 0.000013
16 O -1.254241 0.109189 -5.838731 -0.000004 -0.000040 -0.000046
17 H 1.407618 -2.613814 4.695927 0.000029 -0.000025 0.000054
18 H -1.875927 -4.644927 2.064821 -0.000060 -0.000234 0.000590
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 12256.8 date: Mon Jul 4 03:24:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81147E-07
Largest S eigenvalue : 6.12411E-06
Time after variat. SCF: 11626.0
Time prior to 1st pass: 11626.0
Resetting Diis
Total DFT energy = -831.899556442187
One electron energy = -3197.094180679116
Coulomb energy = 1442.088933492638
Exchange-Corr. energy = -106.109587778097
Nuclear repulsion energy = 1029.215278522389
Numeric. integr. density = 112.000024362624
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000037 -0.000052 0.000082
2 N 3.560189 1.847677 3.865685 0.000004 0.000085 -0.000086
3 O 4.375274 3.936529 3.229010 -0.000011 -0.000022 0.000016
4 C 1.556318 0.677312 2.351136 0.000034 0.000071 -0.000009
5 C 0.586028 -1.626986 3.116418 0.000006 0.000129 -0.000056
6 C -1.725133 -2.597532 1.895112 0.000009 -0.000238 0.000479
7 O -4.109266 -1.812056 3.234846 -0.000081 0.000195 0.000004
8 C -1.736596 -1.852042 -0.809024 -0.000054 -0.000304 0.000012
9 O -3.090420 -3.370886 -2.438846 -0.000001 0.000009 0.000002
10 C -1.627351 -5.204917 -3.762596 -0.000016 0.000024 0.000020
11 C -0.708275 0.466210 -1.495346 0.000031 -0.000054 0.000033
12 C 0.827066 1.897084 0.128866 -0.000015 0.000002 -0.000051
13 H 1.497160 3.740150 -0.384695 -0.000014 -0.000026 0.000016
14 N -1.149735 1.534479 -4.003216 -0.000008 0.000219 0.000070
15 O -1.380685 3.845529 -4.175565 0.000014 -0.000185 0.000024
16 O -1.254241 0.109189 -5.838731 0.000004 -0.000036 -0.000034
17 H 1.407618 -2.613814 4.695927 0.000006 -0.000019 0.000052
18 H -1.875927 -4.644927 2.044821 0.000071 0.000194 -0.000582
19 H -4.022695 0.000093 3.371962 0.000000 0.000000 0.000000
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 12331.0 date: Mon Jul 4 03:25:15 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81330E-07
Largest S eigenvalue : 6.12138E-06
Time after variat. SCF: 11696.2
Time prior to 1st pass: 11696.2
Resetting Diis
Total DFT energy = -831.899557383055
One electron energy = -3197.102027651804
Coulomb energy = 1442.091569163749
Exchange-Corr. energy = -106.109392242766
Nuclear repulsion energy = 1029.220293347767
Numeric. integr. density = 112.000025015935
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000039 -0.000049 0.000083
2 N 3.560189 1.847677 3.865685 -0.000010 0.000073 -0.000084
3 O 4.375274 3.936529 3.229010 -0.000009 -0.000021 0.000014
4 C 1.556318 0.677312 2.351136 0.000010 0.000050 -0.000013
5 C 0.586028 -1.626986 3.116418 0.000008 -0.000022 -0.000033
6 C -1.725133 -2.597532 1.895112 -0.000060 0.000376 0.000015
7 O -4.109266 -1.812056 3.234846 -0.000356 -0.000565 0.000106
8 C -1.736596 -1.852042 -0.809024 0.000014 0.000013 -0.000047
9 O -3.090420 -3.370886 -2.438846 0.000004 -0.000003 0.000029
10 C -1.627351 -5.204917 -3.762596 -0.000016 0.000026 0.000010
11 C -0.708275 0.466210 -1.495346 0.000007 -0.000043 -0.000010
12 C 0.827066 1.897084 0.128866 -0.000023 -0.000000 -0.000045
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000026 0.000016
14 N -1.149735 1.534479 -4.003216 0.000012 0.000218 0.000081
15 O -1.380685 3.845529 -4.175565 0.000008 -0.000172 0.000015
16 O -1.254241 0.109189 -5.838731 -0.000001 -0.000038 -0.000044
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000021 0.000053
18 H -1.875927 -4.644927 2.054821 -0.000045 0.000014 0.000036
19 H -4.012695 0.000093 3.371962 0.000400 0.000196 -0.000173
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 12405.0 date: Mon Jul 4 03:26:29 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81389E-07
Largest S eigenvalue : 6.12074E-06
Time after variat. SCF: 11766.1
Time prior to 1st pass: 11766.1
Resetting Diis
Total DFT energy = -831.899557272217
One electron energy = -3197.051859560599
Coulomb energy = 1442.068949012580
Exchange-Corr. energy = -106.109467433014
Nuclear repulsion energy = 1029.192820708817
Numeric. integr. density = 112.000026330609
Total iterative time = 48.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000034 -0.000053 0.000077
2 N 3.560189 1.847677 3.865685 0.000005 0.000090 -0.000073
3 O 4.375274 3.936529 3.229010 -0.000011 -0.000026 0.000012
4 C 1.556318 0.677312 2.351136 0.000011 0.000085 -0.000033
5 C 0.586028 -1.626986 3.116418 -0.000026 -0.000035 0.000011
6 C -1.725133 -2.597532 1.895112 -0.000039 -0.000361 -0.000046
7 O -4.109266 -1.812056 3.234846 0.000338 0.000555 -0.000141
8 C -1.736596 -1.852042 -0.809024 -0.000016 0.000050 -0.000071
9 O -3.090420 -3.370886 -2.438846 0.000015 0.000012 0.000043
10 C -1.627351 -5.204917 -3.762596 -0.000010 0.000020 0.000011
11 C -0.708275 0.466210 -1.495346 -0.000007 -0.000068 -0.000021
12 C 0.827066 1.897084 0.128866 0.000003 0.000008 -0.000040
13 H 1.497160 3.740150 -0.384695 -0.000016 -0.000024 0.000018
14 N -1.149735 1.534479 -4.003216 0.000004 0.000230 0.000059
15 O -1.380685 3.845529 -4.175565 0.000011 -0.000184 0.000022
16 O -1.254241 0.109189 -5.838731 0.000001 -0.000037 -0.000034
17 H 1.407618 -2.613814 4.695927 0.000018 -0.000022 0.000052
18 H -1.875927 -4.644927 2.054821 0.000055 -0.000047 -0.000030
19 H -4.032695 0.000093 3.371962 -0.000385 -0.000191 0.000192
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 12479.1 date: Mon Jul 4 03:27:43 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81264E-07
Largest S eigenvalue : 6.12069E-06
Time after variat. SCF: 11836.0
Time prior to 1st pass: 11836.0
Resetting Diis
Total DFT energy = -831.899533762829
One electron energy = -3197.025487538806
Coulomb energy = 1442.054225104476
Exchange-Corr. energy = -106.106822256137
Nuclear repulsion energy = 1029.178550927637
Numeric. integr. density = 112.000024049223
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000035 -0.000053 0.000080
2 N 3.560189 1.847677 3.865685 0.000005 0.000089 -0.000078
3 O 4.375274 3.936529 3.229010 -0.000012 -0.000026 0.000013
4 C 1.556318 0.677312 2.351136 0.000010 0.000072 -0.000017
5 C 0.586028 -1.626986 3.116418 -0.000018 -0.000013 -0.000005
6 C -1.725133 -2.597532 1.895112 -0.000076 -0.000134 -0.000010
7 O -4.109266 -1.812056 3.234846 -0.000187 -0.004985 -0.000423
8 C -1.736596 -1.852042 -0.809024 -0.000011 0.000043 -0.000063
9 O -3.090420 -3.370886 -2.438846 0.000014 0.000008 0.000041
10 C -1.627351 -5.204917 -3.762596 -0.000012 0.000022 0.000011
11 C -0.708275 0.466210 -1.495346 -0.000005 -0.000053 -0.000020
12 C 0.827066 1.897084 0.128866 -0.000010 0.000003 -0.000041
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000020 0.000017
14 N -1.149735 1.534479 -4.003216 0.000008 0.000219 0.000059
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000177 0.000020
16 O -1.254241 0.109189 -5.838731 0.000001 -0.000034 -0.000033
17 H 1.407618 -2.613814 4.695927 0.000020 -0.000024 0.000052
18 H -1.875927 -4.644927 2.054821 0.000032 -0.000002 -0.000014
19 H -4.022695 0.010093 3.371962 0.000194 0.005071 0.000418
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 12553.2 date: Mon Jul 4 03:28:57 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81453E-07
Largest S eigenvalue : 6.12145E-06
Time after variat. SCF: 11906.0
Time prior to 1st pass: 11906.0
Resetting Diis
Total DFT energy = -831.899533000587
One electron energy = -3197.127199621582
Coulomb energy = 1442.104823788105
Exchange-Corr. energy = -106.112083005623
Nuclear repulsion energy = 1029.234925838513
Numeric. integr. density = 112.000027318768
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000037 -0.000047 0.000078
2 N 3.560189 1.847677 3.865685 -0.000009 0.000074 -0.000077
3 O 4.375274 3.936529 3.229010 -0.000009 -0.000022 0.000014
4 C 1.556318 0.677312 2.351136 0.000013 0.000063 -0.000028
5 C 0.586028 -1.626986 3.116418 0.000001 -0.000044 -0.000016
6 C -1.725133 -2.597532 1.895112 -0.000024 0.000148 -0.000020
7 O -4.109266 -1.812056 3.234846 0.000184 0.005193 0.000411
8 C -1.736596 -1.852042 -0.809024 0.000007 0.000018 -0.000058
9 O -3.090420 -3.370886 -2.438846 0.000005 0.000001 0.000031
10 C -1.627351 -5.204917 -3.762596 -0.000014 0.000026 0.000010
11 C -0.708275 0.466210 -1.495346 0.000005 -0.000054 -0.000014
12 C 0.827066 1.897084 0.128866 -0.000010 0.000005 -0.000044
13 H 1.497160 3.740150 -0.384695 -0.000016 -0.000029 0.000018
14 N -1.149735 1.534479 -4.003216 0.000006 0.000212 0.000073
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000172 0.000016
16 O -1.254241 0.109189 -5.838731 0.000001 -0.000033 -0.000037
17 H 1.407618 -2.613814 4.695927 0.000015 -0.000019 0.000054
18 H -1.875927 -4.644927 2.054821 -0.000021 -0.000032 0.000019
19 H -4.022695 -0.009907 3.371962 -0.000196 -0.005283 -0.000420
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 12627.3 date: Mon Jul 4 03:30:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81268E-07
Largest S eigenvalue : 6.12098E-06
Time after variat. SCF: 11976.0
Time prior to 1st pass: 11976.0
Resetting Diis
Total DFT energy = -831.899558248663
One electron energy = -3197.053103701130
Coulomb energy = 1442.068959778571
Exchange-Corr. energy = -106.109162613367
Nuclear repulsion energy = 1029.193748287263
Numeric. integr. density = 112.000026655647
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000034 -0.000048 0.000073
2 N 3.560189 1.847677 3.865685 0.000006 0.000083 -0.000068
3 O 4.375274 3.936529 3.229010 -0.000014 -0.000028 0.000012
4 C 1.556318 0.677312 2.351136 0.000010 0.000050 -0.000009
5 C 0.586028 -1.626986 3.116418 -0.000001 -0.000001 -0.000010
6 C -1.725133 -2.597532 1.895112 -0.000051 -0.000197 -0.000046
7 O -4.109266 -1.812056 3.234846 0.000152 -0.000227 -0.000152
8 C -1.736596 -1.852042 -0.809024 -0.000012 0.000008 -0.000053
9 O -3.090420 -3.370886 -2.438846 0.000006 0.000002 0.000029
10 C -1.627351 -5.204917 -3.762596 -0.000013 0.000022 0.000010
11 C -0.708275 0.466210 -1.495346 0.000005 -0.000038 -0.000017
12 C 0.827066 1.897084 0.128866 -0.000008 0.000012 -0.000050
13 H 1.497160 3.740150 -0.384695 -0.000016 -0.000024 0.000017
14 N -1.149735 1.534479 -4.003216 0.000008 0.000223 0.000064
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000177 0.000019
16 O -1.254241 0.109189 -5.838731 0.000001 -0.000037 -0.000037
17 H 1.407618 -2.613814 4.695927 0.000015 -0.000019 0.000052
18 H -1.875927 -4.644927 2.054821 0.000030 -0.000027 -0.000004
19 H -4.022695 0.000093 3.381962 -0.000176 0.000424 0.000177
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 12701.4 date: Mon Jul 4 03:31:25 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81451E-07
Largest S eigenvalue : 6.12114E-06
Time after variat. SCF: 12046.1
Time prior to 1st pass: 12046.1
Resetting Diis
Total DFT energy = -831.899558668328
One electron energy = -3197.100691276136
Coulomb energy = 1442.091492841495
Exchange-Corr. energy = -106.109707865786
Nuclear repulsion energy = 1029.219347632099
Numeric. integr. density = 112.000024701933
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000038 -0.000053 0.000085
2 N 3.560189 1.847677 3.865685 -0.000009 0.000079 -0.000088
3 O 4.375274 3.936529 3.229010 -0.000007 -0.000020 0.000015
4 C 1.556318 0.677312 2.351136 0.000011 0.000082 -0.000035
5 C 0.586028 -1.626986 3.116418 -0.000015 -0.000056 -0.000011
6 C -1.725133 -2.597532 1.895112 -0.000051 0.000212 0.000017
7 O -4.109266 -1.812056 3.234846 -0.000165 0.000215 0.000116
8 C -1.736596 -1.852042 -0.809024 0.000009 0.000052 -0.000064
9 O -3.090420 -3.370886 -2.438846 0.000012 0.000005 0.000042
10 C -1.627351 -5.204917 -3.762596 -0.000014 0.000024 0.000011
11 C -0.708275 0.466210 -1.495346 -0.000004 -0.000069 -0.000017
12 C 0.827066 1.897084 0.128866 -0.000011 -0.000003 -0.000034
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000026 0.000018
14 N -1.149735 1.534479 -4.003216 0.000007 0.000218 0.000074
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000175 0.000017
16 O -1.254241 0.109189 -5.838731 -0.000001 -0.000036 -0.000041
17 H 1.407618 -2.613814 4.695927 0.000018 -0.000023 0.000052
18 H -1.875927 -4.644927 2.054821 -0.000019 -0.000006 0.000010
19 H -4.022695 0.000093 3.361962 0.000189 -0.000418 -0.000156
20 H -2.945829 -6.275484 -4.926535 0.000000 0.000000 0.000000
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 12776.4 date: Mon Jul 4 03:32:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81532E-07
Largest S eigenvalue : 6.12121E-06
Time after variat. SCF: 12116.7
Time prior to 1st pass: 12116.7
Resetting Diis
Total DFT energy = -831.899550493379
One electron energy = -3197.102236158178
Coulomb energy = 1442.093872622924
Exchange-Corr. energy = -106.110635076254
Nuclear repulsion energy = 1029.219448118130
Numeric. integr. density = 112.000025923755
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000034 -0.000050 0.000076
2 N 3.560189 1.847677 3.865685 0.000001 0.000081 -0.000075
3 O 4.375274 3.936529 3.229010 -0.000012 -0.000025 0.000013
4 C 1.556318 0.677312 2.351136 0.000010 0.000065 -0.000021
5 C 0.586028 -1.626986 3.116418 -0.000004 -0.000029 -0.000009
6 C -1.725133 -2.597532 1.895112 -0.000049 0.000009 -0.000010
7 O -4.109266 -1.812056 3.234846 -0.000005 0.000008 -0.000018
8 C -1.736596 -1.852042 -0.809024 -0.000001 0.000045 -0.000046
9 O -3.090420 -3.370886 -2.438846 0.000134 0.000148 0.000182
10 C -1.627351 -5.204917 -3.762596 -0.001698 -0.000912 -0.001008
11 C -0.708275 0.466210 -1.495346 0.000004 -0.000045 -0.000013
12 C 0.827066 1.897084 0.128866 -0.000011 0.000005 -0.000043
13 H 1.497160 3.740150 -0.384695 -0.000014 -0.000025 0.000017
14 N -1.149735 1.534479 -4.003216 0.000006 0.000219 0.000066
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000175 0.000018
16 O -1.254241 0.109189 -5.838731 0.000004 -0.000037 -0.000034
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000020 0.000052
18 H -1.875927 -4.644927 2.054821 0.000004 -0.000017 0.000003
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000009
20 H -2.935829 -6.275484 -4.926535 0.001762 0.000931 0.001031
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 12850.6 date: Mon Jul 4 03:33:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81192E-07
Largest S eigenvalue : 6.12091E-06
Time after variat. SCF: 12186.4
Time prior to 1st pass: 12186.4
Resetting Diis
Total DFT energy = -831.899550582967
One electron energy = -3197.051735417272
Coulomb energy = 1442.066642868934
Exchange-Corr. energy = -106.108233058481
Nuclear repulsion energy = 1029.193775023853
Numeric. integr. density = 112.000025442373
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000035 -0.000049 0.000077
2 N 3.560189 1.847677 3.865685 -0.000002 0.000080 -0.000077
3 O 4.375274 3.936529 3.229010 -0.000011 -0.000025 0.000014
4 C 1.556318 0.677312 2.351136 0.000012 0.000067 -0.000021
5 C 0.586028 -1.626986 3.116418 -0.000011 -0.000029 -0.000012
6 C -1.725133 -2.597532 1.895112 -0.000051 0.000006 -0.000016
7 O -4.109266 -1.812056 3.234846 -0.000008 0.000007 -0.000015
8 C -1.736596 -1.852042 -0.809024 -0.000004 0.000013 -0.000073
9 O -3.090420 -3.370886 -2.438846 -0.000115 -0.000141 -0.000111
10 C -1.627351 -5.204917 -3.762596 0.001657 0.000935 0.001003
11 C -0.708275 0.466210 -1.495346 -0.000003 -0.000057 -0.000024
12 C 0.827066 1.897084 0.128866 -0.000009 0.000004 -0.000039
13 H 1.497160 3.740150 -0.384695 -0.000016 -0.000024 0.000017
14 N -1.149735 1.534479 -4.003216 0.000008 0.000213 0.000065
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000173 0.000018
16 O -1.254241 0.109189 -5.838731 -0.000002 -0.000031 -0.000037
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000021 0.000050
18 H -1.875927 -4.644927 2.054821 0.000007 -0.000017 0.000002
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000008
20 H -2.955829 -6.275484 -4.926535 -0.001738 -0.000898 -0.001019
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 12925.5 date: Mon Jul 4 03:35:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81422E-07
Largest S eigenvalue : 6.12077E-06
Time after variat. SCF: 12257.1
Time prior to 1st pass: 12257.1
Resetting Diis
Total DFT energy = -831.899552918333
One electron energy = -3197.117890703391
Coulomb energy = 1442.102038893315
Exchange-Corr. energy = -106.110516034480
Nuclear repulsion energy = 1029.226814926224
Numeric. integr. density = 112.000025782412
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000034 -0.000049 0.000076
2 N 3.560189 1.847677 3.865685 0.000004 0.000082 -0.000073
3 O 4.375274 3.936529 3.229010 -0.000013 -0.000028 0.000013
4 C 1.556318 0.677312 2.351136 0.000010 0.000060 -0.000018
5 C 0.586028 -1.626986 3.116418 -0.000007 -0.000020 -0.000010
6 C -1.725133 -2.597532 1.895112 -0.000058 -0.000001 -0.000014
7 O -4.109266 -1.812056 3.234846 0.000000 0.000008 -0.000019
8 C -1.736596 -1.852042 -0.809024 0.000031 0.000011 -0.000071
9 O -3.090420 -3.370886 -2.438846 -0.000116 -0.000198 -0.000172
10 C -1.627351 -5.204917 -3.762596 -0.000857 -0.001091 -0.000662
11 C -0.708275 0.466210 -1.495346 0.000004 -0.000049 -0.000020
12 C 0.827066 1.897084 0.128866 -0.000017 0.000001 -0.000047
13 H 1.497160 3.740150 -0.384695 -0.000016 -0.000024 0.000017
14 N -1.149735 1.534479 -4.003216 0.000008 0.000221 0.000056
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000177 0.000021
16 O -1.254241 0.109189 -5.838731 0.000004 -0.000035 -0.000030
17 H 1.407618 -2.613814 4.695927 0.000017 -0.000022 0.000051
18 H -1.875927 -4.644927 2.054821 0.000008 -0.000016 0.000001
19 H -4.022695 0.000093 3.371962 0.000004 -0.000009 0.000009
20 H -2.945829 -6.265484 -4.926535 0.000926 0.001281 0.000867
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 12999.9 date: Mon Jul 4 03:36:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81298E-07
Largest S eigenvalue : 6.12134E-06
Time after variat. SCF: 12327.3
Time prior to 1st pass: 12327.3
Resetting Diis
Total DFT energy = -831.899552919661
One electron energy = -3197.036145008387
Coulomb energy = 1442.058527869933
Exchange-Corr. energy = -106.108355538772
Nuclear repulsion energy = 1029.186419757565
Numeric. integr. density = 112.000025591436
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000037 -0.000050 0.000079
2 N 3.560189 1.847677 3.865685 -0.000006 0.000080 -0.000080
3 O 4.375274 3.936529 3.229010 -0.000009 -0.000022 0.000014
4 C 1.556318 0.677312 2.351136 0.000013 0.000074 -0.000025
5 C 0.586028 -1.626986 3.116418 -0.000009 -0.000038 -0.000012
6 C -1.725133 -2.597532 1.895112 -0.000043 0.000015 -0.000014
7 O -4.109266 -1.812056 3.234846 -0.000013 0.000007 -0.000013
8 C -1.736596 -1.852042 -0.809024 -0.000036 0.000047 -0.000050
9 O -3.090420 -3.370886 -2.438846 0.000134 0.000202 0.000240
10 C -1.627351 -5.204917 -3.762596 0.000815 0.001137 0.000670
11 C -0.708275 0.466210 -1.495346 -0.000003 -0.000055 -0.000016
12 C 0.827066 1.897084 0.128866 -0.000003 0.000008 -0.000037
13 H 1.497160 3.740150 -0.384695 -0.000014 -0.000025 0.000017
14 N -1.149735 1.534479 -4.003216 0.000007 0.000217 0.000077
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000175 0.000016
16 O -1.254241 0.109189 -5.838731 -0.000003 -0.000035 -0.000043
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000020 0.000053
18 H -1.875927 -4.644927 2.054821 0.000003 -0.000018 0.000004
19 H -4.022695 0.000093 3.371962 0.000006 -0.000009 0.000009
20 H -2.945829 -6.285484 -4.926535 -0.000902 -0.001269 -0.000865
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 13074.6 date: Mon Jul 4 03:37:39 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81216E-07
Largest S eigenvalue : 6.12109E-06
Time after variat. SCF: 12398.1
Time prior to 1st pass: 12398.1
Resetting Diis
Total DFT energy = -831.899552391696
One electron energy = -3197.112062458918
Coulomb energy = 1442.099090114514
Exchange-Corr. energy = -106.110586593954
Nuclear repulsion energy = 1029.224006546663
Numeric. integr. density = 112.000025804510
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000034 -0.000049 0.000076
2 N 3.560189 1.847677 3.865685 0.000003 0.000082 -0.000074
3 O 4.375274 3.936529 3.229010 -0.000013 -0.000027 0.000013
4 C 1.556318 0.677312 2.351136 0.000010 0.000061 -0.000018
5 C 0.586028 -1.626986 3.116418 -0.000005 -0.000023 -0.000010
6 C -1.725133 -2.597532 1.895112 -0.000060 0.000002 -0.000011
7 O -4.109266 -1.812056 3.234846 0.000000 0.000008 -0.000018
8 C -1.736596 -1.852042 -0.809024 0.000025 0.000006 -0.000062
9 O -3.090420 -3.370886 -2.438846 -0.000076 -0.000149 -0.000100
10 C -1.627351 -5.204917 -3.762596 -0.000950 -0.000669 -0.001266
11 C -0.708275 0.466210 -1.495346 0.000007 -0.000047 -0.000022
12 C 0.827066 1.897084 0.128866 -0.000018 0.000000 -0.000047
13 H 1.497160 3.740150 -0.384695 -0.000016 -0.000024 0.000017
14 N -1.149735 1.534479 -4.003216 0.000007 0.000216 0.000058
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000175 0.000020
16 O -1.254241 0.109189 -5.838731 -0.000001 -0.000031 -0.000033
17 H 1.407618 -2.613814 4.695927 0.000017 -0.000021 0.000051
18 H -1.875927 -4.644927 2.054821 0.000005 -0.000015 0.000004
19 H -4.022695 0.000093 3.371962 0.000004 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.916535 0.001039 0.000880 0.001395
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 13148.8 date: Mon Jul 4 03:38:53 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81504E-07
Largest S eigenvalue : 6.12104E-06
Time after variat. SCF: 12468.2
Time prior to 1st pass: 12468.2
Resetting Diis
Total DFT energy = -831.899552211969
One electron energy = -3197.041952741628
Coulomb energy = 1442.061463122915
Exchange-Corr. energy = -106.108284945781
Nuclear repulsion energy = 1029.189222352526
Numeric. integr. density = 112.000025565871
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000050 0.000079
2 N 3.560189 1.847677 3.865685 -0.000005 0.000080 -0.000079
3 O 4.375274 3.936529 3.229010 -0.000009 -0.000023 0.000014
4 C 1.556318 0.677312 2.351136 0.000013 0.000073 -0.000024
5 C 0.586028 -1.626986 3.116418 -0.000011 -0.000035 -0.000011
6 C -1.725133 -2.597532 1.895112 -0.000041 0.000012 -0.000016
7 O -4.109266 -1.812056 3.234846 -0.000013 0.000007 -0.000015
8 C -1.736596 -1.852042 -0.809024 -0.000029 0.000052 -0.000058
9 O -3.090420 -3.370886 -2.438846 0.000093 0.000154 0.000169
10 C -1.627351 -5.204917 -3.762596 0.000903 0.000700 0.001282
11 C -0.708275 0.466210 -1.495346 -0.000006 -0.000056 -0.000015
12 C 0.827066 1.897084 0.128866 -0.000002 0.000009 -0.000036
13 H 1.497160 3.740150 -0.384695 -0.000014 -0.000025 0.000017
14 N -1.149735 1.534479 -4.003216 0.000008 0.000219 0.000075
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000175 0.000016
16 O -1.254241 0.109189 -5.838731 0.000003 -0.000038 -0.000040
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000021 0.000052
18 H -1.875927 -4.644927 2.054821 0.000006 -0.000020 0.000002
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.936535 -0.001011 -0.000853 -0.001401
21 H -0.688400 -6.489186 -2.440748 0.000000 0.000000 0.000000
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 13222.8 date: Mon Jul 4 03:40:07 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81340E-07
Largest S eigenvalue : 6.12101E-06
Time after variat. SCF: 12538.0
Time prior to 1st pass: 12538.0
Resetting Diis
Total DFT energy = -831.899554071924
One electron energy = -3197.055878157689
Coulomb energy = 1442.068714575270
Exchange-Corr. energy = -106.108514036754
Nuclear repulsion energy = 1029.196123547250
Numeric. integr. density = 112.000025086485
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000051 0.000079
2 N 3.560189 1.847677 3.865685 -0.000005 0.000080 -0.000080
3 O 4.375274 3.936529 3.229010 -0.000009 -0.000022 0.000014
4 C 1.556318 0.677312 2.351136 0.000013 0.000073 -0.000024
5 C 0.586028 -1.626986 3.116418 -0.000011 -0.000037 -0.000009
6 C -1.725133 -2.597532 1.895112 -0.000043 0.000019 -0.000009
7 O -4.109266 -1.812056 3.234846 -0.000010 0.000006 -0.000016
8 C -1.736596 -1.852042 -0.809024 -0.000017 -0.000005 -0.000083
9 O -3.090420 -3.370886 -2.438846 -0.000118 0.000226 0.000011
10 C -1.627351 -5.204917 -3.762596 -0.000960 0.000614 -0.000698
11 C -0.708275 0.466210 -1.495346 0.000001 -0.000047 -0.000020
12 C 0.827066 1.897084 0.128866 -0.000008 0.000005 -0.000039
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000025 0.000017
14 N -1.149735 1.534479 -4.003216 0.000010 0.000218 0.000081
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000178 0.000015
16 O -1.254241 0.109189 -5.838731 0.000002 -0.000044 -0.000043
17 H 1.407618 -2.613814 4.695927 0.000018 -0.000022 0.000051
18 H -1.875927 -4.644927 2.054821 0.000005 -0.000019 0.000006
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.926535 -0.000077 0.000126 -0.000155
21 H -0.678400 -6.489186 -2.440748 0.001045 -0.000783 0.000759
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 21 xyz: 1(-) wall time: 13297.7 date: Mon Jul 4 03:41:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81377E-07
Largest S eigenvalue : 6.12113E-06
Time after variat. SCF: 12608.6
Time prior to 1st pass: 12608.6
Resetting Diis
Total DFT energy = -831.899554079363
One electron energy = -3197.098071423826
Coulomb energy = 1442.091811745227
Exchange-Corr. energy = -106.110356448484
Nuclear repulsion energy = 1029.217062047720
Numeric. integr. density = 112.000026276638
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000035 -0.000049 0.000077
2 N 3.560189 1.847677 3.865685 0.000003 0.000082 -0.000074
3 O 4.375274 3.936529 3.229010 -0.000013 -0.000027 0.000013
4 C 1.556318 0.677312 2.351136 0.000009 0.000061 -0.000020
5 C 0.586028 -1.626986 3.116418 -0.000004 -0.000021 -0.000010
6 C -1.725133 -2.597532 1.895112 -0.000058 -0.000005 -0.000019
7 O -4.109266 -1.812056 3.234846 -0.000002 0.000009 -0.000017
8 C -1.736596 -1.852042 -0.809024 0.000013 0.000064 -0.000037
9 O -3.090420 -3.370886 -2.438846 0.000136 -0.000220 0.000060
10 C -1.627351 -5.204917 -3.762596 0.000931 -0.000576 0.000728
11 C -0.708275 0.466210 -1.495346 -0.000001 -0.000058 -0.000016
12 C 0.827066 1.897084 0.128866 -0.000013 0.000004 -0.000045
13 H 1.497160 3.740150 -0.384695 -0.000016 -0.000025 0.000017
14 N -1.149735 1.534479 -4.003216 0.000005 0.000221 0.000054
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000175 0.000021
16 O -1.254241 0.109189 -5.838731 -0.000001 -0.000026 -0.000030
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000021 0.000053
18 H -1.875927 -4.644927 2.054821 0.000006 -0.000015 0.000001
19 H -4.022695 0.000093 3.371962 0.000004 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.926535 0.000085 -0.000118 0.000141
21 H -0.698400 -6.489186 -2.440748 -0.001041 0.000779 -0.000769
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 21 xyz: 2(+) wall time: 13372.3 date: Mon Jul 4 03:42:36 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81367E-07
Largest S eigenvalue : 6.12103E-06
Time after variat. SCF: 12678.8
Time prior to 1st pass: 12678.8
Resetting Diis
Total DFT energy = -831.899551713914
One electron energy = -3197.127397343894
Coulomb energy = 1442.106729185945
Exchange-Corr. energy = -106.110704718056
Nuclear repulsion energy = 1029.231821162091
Numeric. integr. density = 112.000025448715
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000034 -0.000048 0.000075
2 N 3.560189 1.847677 3.865685 0.000003 0.000081 -0.000073
3 O 4.375274 3.936529 3.229010 -0.000013 -0.000026 0.000013
4 C 1.556318 0.677312 2.351136 0.000009 0.000060 -0.000021
5 C 0.586028 -1.626986 3.116418 -0.000009 -0.000019 -0.000007
6 C -1.725133 -2.597532 1.895112 -0.000051 -0.000000 -0.000019
7 O -4.109266 -1.812056 3.234846 -0.000005 0.000009 -0.000017
8 C -1.736596 -1.852042 -0.809024 0.000026 0.000064 -0.000010
9 O -3.090420 -3.370886 -2.438846 0.000205 -0.000258 0.000043
10 C -1.627351 -5.204917 -3.762596 0.000566 -0.001325 0.001014
11 C -0.708275 0.466210 -1.495346 -0.000008 -0.000061 -0.000021
12 C 0.827066 1.897084 0.128866 -0.000010 0.000006 -0.000042
13 H 1.497160 3.740150 -0.384695 -0.000016 -0.000024 0.000017
14 N -1.149735 1.534479 -4.003216 0.000008 0.000226 0.000070
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000180 0.000017
16 O -1.254241 0.109189 -5.838731 0.000002 -0.000040 -0.000042
17 H 1.407618 -2.613814 4.695927 0.000017 -0.000021 0.000051
18 H -1.875927 -4.644927 2.054821 0.000009 -0.000016 -0.000001
19 H -4.022695 0.000093 3.371962 0.000004 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.926535 -0.000066 0.000126 -0.000108
21 H -0.688400 -6.479186 -2.440748 -0.000789 0.001528 -0.001072
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 21 xyz: 2(-) wall time: 13446.4 date: Mon Jul 4 03:43:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81352E-07
Largest S eigenvalue : 6.12110E-06
Time after variat. SCF: 12748.9
Time prior to 1st pass: 12748.9
Resetting Diis
Total DFT energy = -831.899551563894
One electron energy = -3197.026643847170
Coulomb energy = 1442.053810204491
Exchange-Corr. energy = -106.108166834558
Nuclear repulsion energy = 1029.181448913343
Numeric. integr. density = 112.000025950219
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000051 0.000078
2 N 3.560189 1.847677 3.865685 -0.000004 0.000080 -0.000079
3 O 4.375274 3.936529 3.229010 -0.000010 -0.000023 0.000014
4 C 1.556318 0.677312 2.351136 0.000013 0.000072 -0.000021
5 C 0.586028 -1.626986 3.116418 -0.000006 -0.000036 -0.000012
6 C -1.725133 -2.597532 1.895112 -0.000050 0.000014 -0.000006
7 O -4.109266 -1.812056 3.234846 -0.000007 0.000006 -0.000015
8 C -1.736596 -1.852042 -0.809024 -0.000030 -0.000007 -0.000110
9 O -3.090420 -3.370886 -2.438846 -0.000187 0.000263 0.000028
10 C -1.627351 -5.204917 -3.762596 -0.000574 0.001360 -0.000967
11 C -0.708275 0.466210 -1.495346 0.000008 -0.000042 -0.000017
12 C 0.827066 1.897084 0.128866 -0.000010 0.000003 -0.000040
13 H 1.497160 3.740150 -0.384695 -0.000014 -0.000024 0.000017
14 N -1.149735 1.534479 -4.003216 0.000007 0.000207 0.000060
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000167 0.000019
16 O -1.254241 0.109189 -5.838731 -0.000001 -0.000027 -0.000030
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000021 0.000052
18 H -1.875927 -4.644927 2.054821 0.000002 -0.000019 0.000006
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000008
20 H -2.945829 -6.275484 -4.926535 0.000074 -0.000117 0.000092
21 H -0.688400 -6.499186 -2.440748 0.000773 -0.001534 0.001047
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 21 xyz: 3(+) wall time: 13522.5 date: Mon Jul 4 03:45:06 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81376E-07
Largest S eigenvalue : 6.12130E-06
Time after variat. SCF: 12819.1
Time prior to 1st pass: 12819.1
Resetting Diis
Total DFT energy = -831.899550746134
One electron energy = -3197.066982740997
Coulomb energy = 1442.074373913358
Exchange-Corr. energy = -106.108235081839
Nuclear repulsion energy = 1029.201293163343
Numeric. integr. density = 112.000025671421
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000035 -0.000049 0.000077
2 N 3.560189 1.847677 3.865685 -0.000001 0.000080 -0.000077
3 O 4.375274 3.936529 3.229010 -0.000011 -0.000025 0.000014
4 C 1.556318 0.677312 2.351136 0.000012 0.000067 -0.000022
5 C 0.586028 -1.626986 3.116418 -0.000008 -0.000028 -0.000006
6 C -1.725133 -2.597532 1.895112 -0.000043 0.000012 -0.000005
7 O -4.109266 -1.812056 3.234846 -0.000007 0.000007 -0.000016
8 C -1.736596 -1.852042 -0.809024 0.000014 0.000023 -0.000029
9 O -3.090420 -3.370886 -2.438846 0.000122 -0.000158 0.000155
10 C -1.627351 -5.204917 -3.762596 -0.000746 0.001020 -0.001636
11 C -0.708275 0.466210 -1.495346 -0.000006 -0.000052 -0.000019
12 C 0.827066 1.897084 0.128866 -0.000009 0.000004 -0.000039
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000024 0.000017
14 N -1.149735 1.534479 -4.003216 0.000006 0.000210 0.000051
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000170 0.000021
16 O -1.254241 0.109189 -5.838731 0.000001 -0.000026 -0.000026
17 H 1.407618 -2.613814 4.695927 0.000017 -0.000020 0.000052
18 H -1.875927 -4.644927 2.054821 0.000006 -0.000017 -0.000000
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.926535 -0.000057 0.000110 -0.000117
21 H -0.688400 -6.489186 -2.430748 0.000756 -0.001053 0.001711
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 21 xyz: 3(-) wall time: 13596.5 date: Mon Jul 4 03:46:20 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81342E-07
Largest S eigenvalue : 6.12083E-06
Time after variat. SCF: 12889.2
Time prior to 1st pass: 12889.2
Resetting Diis
Total DFT energy = -831.899550632867
One electron energy = -3197.087005797085
Coulomb energy = 1442.086150612757
Exchange-Corr. energy = -106.110633340069
Nuclear repulsion energy = 1029.211937891529
Numeric. integr. density = 112.000025708677
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000034 -0.000049 0.000076
2 N 3.560189 1.847677 3.865685 0.000000 0.000081 -0.000075
3 O 4.375274 3.936529 3.229010 -0.000012 -0.000025 0.000013
4 C 1.556318 0.677312 2.351136 0.000010 0.000064 -0.000020
5 C 0.586028 -1.626986 3.116418 -0.000006 -0.000028 -0.000012
6 C -1.725133 -2.597532 1.895112 -0.000058 0.000002 -0.000019
7 O -4.109266 -1.812056 3.234846 -0.000006 0.000007 -0.000016
8 C -1.736596 -1.852042 -0.809024 -0.000018 0.000034 -0.000090
9 O -3.090420 -3.370886 -2.438846 -0.000106 0.000166 -0.000086
10 C -1.627351 -5.204917 -3.762596 0.000739 -0.001001 0.001672
11 C -0.708275 0.466210 -1.495346 0.000007 -0.000049 -0.000019
12 C 0.827066 1.897084 0.128866 -0.000011 0.000005 -0.000044
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000024 0.000017
14 N -1.149735 1.534479 -4.003216 0.000009 0.000221 0.000079
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000178 0.000015
16 O -1.254241 0.109189 -5.838731 0.000001 -0.000043 -0.000045
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000021 0.000051
18 H -1.875927 -4.644927 2.054821 0.000005 -0.000018 0.000006
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000008
20 H -2.945829 -6.275484 -4.926535 0.000066 -0.000103 0.000103
21 H -0.688400 -6.489186 -2.450748 -0.000774 0.001066 -0.001729
22 H -0.225086 -4.297223 -4.967763 0.000000 0.000000 0.000000
atom: 22 xyz: 1(+) wall time: 13670.6 date: Mon Jul 4 03:47:35 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81340E-07
Largest S eigenvalue : 6.12171E-06
Time after variat. SCF: 12959.2
Time prior to 1st pass: 12959.2
Resetting Diis
Total DFT energy = -831.899550191066
One electron energy = -3197.045304410859
Coulomb energy = 1442.063339328390
Exchange-Corr. energy = -106.108059222572
Nuclear repulsion energy = 1029.190474113975
Numeric. integr. density = 112.000025759239
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000035 -0.000049 0.000077
2 N 3.560189 1.847677 3.865685 -0.000003 0.000080 -0.000077
3 O 4.375274 3.936529 3.229010 -0.000010 -0.000023 0.000013
4 C 1.556318 0.677312 2.351136 0.000013 0.000069 -0.000023
5 C 0.586028 -1.626986 3.116418 -0.000008 -0.000033 -0.000009
6 C -1.725133 -2.597532 1.895112 -0.000048 0.000013 -0.000010
7 O -4.109266 -1.812056 3.234846 -0.000007 0.000006 -0.000015
8 C -1.736596 -1.852042 -0.809024 -0.000012 0.000007 -0.000095
9 O -3.090420 -3.370886 -2.438846 -0.000165 0.000048 0.000231
10 C -1.627351 -5.204917 -3.762596 -0.001632 -0.000791 0.000941
11 C -0.708275 0.466210 -1.495346 0.000005 -0.000049 -0.000017
12 C 0.827066 1.897084 0.128866 -0.000008 0.000011 -0.000038
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000023 0.000018
14 N -1.149735 1.534479 -4.003216 0.000010 0.000221 0.000090
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000183 0.000012
16 O -1.254241 0.109189 -5.838731 0.000003 -0.000052 -0.000053
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000020 0.000052
18 H -1.875927 -4.644927 2.054821 0.000005 -0.000018 0.000002
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.926535 -0.000121 -0.000103 0.000106
21 H -0.688400 -6.489186 -2.440748 0.000116 0.000055 -0.000091
22 H -0.215086 -4.297223 -4.967763 0.001808 0.000844 -0.001122
atom: 22 xyz: 1(-) wall time: 13745.4 date: Mon Jul 4 03:48:49 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81378E-07
Largest S eigenvalue : 6.12041E-06
Time after variat. SCF: 13030.0
Time prior to 1st pass: 13030.0
Resetting Diis
Total DFT energy = -831.899550318267
One electron energy = -3197.108648333393
Coulomb energy = 1442.097144494523
Exchange-Corr. energy = -106.110812530701
Nuclear repulsion energy = 1029.222766051304
Numeric. integr. density = 112.000025609461
Total iterative time = 48.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000034 -0.000049 0.000076
2 N 3.560189 1.847677 3.865685 0.000002 0.000081 -0.000074
3 O 4.375274 3.936529 3.229010 -0.000013 -0.000027 0.000013
4 C 1.556318 0.677312 2.351136 0.000009 0.000062 -0.000019
5 C 0.586028 -1.626986 3.116418 -0.000006 -0.000024 -0.000010
6 C -1.725133 -2.597532 1.895112 -0.000054 0.000001 -0.000012
7 O -4.109266 -1.812056 3.234846 -0.000006 0.000008 -0.000017
8 C -1.736596 -1.852042 -0.809024 0.000007 0.000049 -0.000025
9 O -3.090420 -3.370886 -2.438846 0.000182 -0.000042 -0.000163
10 C -1.627351 -5.204917 -3.762596 0.001627 0.000861 -0.000951
11 C -0.708275 0.466210 -1.495346 -0.000004 -0.000052 -0.000022
12 C 0.827066 1.897084 0.128866 -0.000012 -0.000002 -0.000044
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000024 0.000015
14 N -1.149735 1.534479 -4.003216 0.000005 0.000207 0.000039
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000164 0.000025
16 O -1.254241 0.109189 -5.838731 -0.000001 -0.000016 -0.000017
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000021 0.000050
18 H -1.875927 -4.644927 2.054821 0.000006 -0.000017 0.000004
19 H -4.022695 0.000093 3.371962 0.000004 -0.000008 0.000009
20 H -2.945829 -6.275484 -4.926535 0.000130 0.000113 -0.000121
21 H -0.688400 -6.489186 -2.440748 -0.000115 -0.000070 0.000092
22 H -0.235086 -4.297223 -4.967763 -0.001807 -0.000868 0.001151
atom: 22 xyz: 2(+) wall time: 13819.6 date: Mon Jul 4 03:50:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81344E-07
Largest S eigenvalue : 6.12107E-06
Time after variat. SCF: 13100.2
Time prior to 1st pass: 13100.2
Resetting Diis
Total DFT energy = -831.899553457860
One electron energy = -3197.089789702748
Coulomb energy = 1442.086391074269
Exchange-Corr. energy = -106.108681954312
Nuclear repulsion energy = 1029.212527124932
Numeric. integr. density = 112.000024783150
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000036 -0.000050 0.000079
2 N 3.560189 1.847677 3.865685 -0.000002 0.000082 -0.000078
3 O 4.375274 3.936529 3.229010 -0.000011 -0.000025 0.000014
4 C 1.556318 0.677312 2.351136 0.000011 0.000065 -0.000020
5 C 0.586028 -1.626986 3.116418 -0.000008 -0.000027 -0.000011
6 C -1.725133 -2.597532 1.895112 -0.000055 0.000001 -0.000015
7 O -4.109266 -1.812056 3.234846 -0.000008 0.000009 -0.000015
8 C -1.736596 -1.852042 -0.809024 0.000032 0.000075 -0.000045
9 O -3.090420 -3.370886 -2.438846 0.000238 0.000041 -0.000177
10 C -1.627351 -5.204917 -3.762596 -0.000911 -0.001055 0.000747
11 C -0.708275 0.466210 -1.495346 0.000000 -0.000054 -0.000010
12 C 0.827066 1.897084 0.128866 -0.000011 0.000002 -0.000045
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000025 0.000017
14 N -1.149735 1.534479 -4.003216 0.000005 0.000205 0.000044
15 O -1.380685 3.845529 -4.175565 0.000009 -0.000171 0.000023
16 O -1.254241 0.109189 -5.838731 0.000006 -0.000047 -0.000025
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000021 0.000051
18 H -1.875927 -4.644927 2.054821 0.000005 -0.000017 0.000004
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.926535 -0.000084 -0.000057 0.000084
21 H -0.688400 -6.489186 -2.440748 -0.000121 -0.000080 0.000096
22 H -0.225086 -4.287223 -4.967763 0.000863 0.001157 -0.000727
atom: 22 xyz: 2(-) wall time: 13893.7 date: Mon Jul 4 03:51:18 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81374E-07
Largest S eigenvalue : 6.12105E-06
Time after variat. SCF: 13170.2
Time prior to 1st pass: 13170.2
Resetting Diis
Total DFT energy = -831.899553552761
One electron energy = -3197.064213506151
Coulomb energy = 1442.074161120995
Exchange-Corr. energy = -106.110186101905
Nuclear repulsion energy = 1029.200684934300
Numeric. integr. density = 112.000026574801
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000034 -0.000049 0.000076
2 N 3.560189 1.847677 3.865685 -0.000001 0.000078 -0.000073
3 O 4.375274 3.936529 3.229010 -0.000010 -0.000022 0.000012
4 C 1.556318 0.677312 2.351136 0.000011 0.000070 -0.000025
5 C 0.586028 -1.626986 3.116418 -0.000009 -0.000032 -0.000009
6 C -1.725133 -2.597532 1.895112 -0.000046 0.000014 -0.000011
7 O -4.109266 -1.812056 3.234846 -0.000004 0.000007 -0.000017
8 C -1.736596 -1.852042 -0.809024 -0.000036 -0.000015 -0.000075
9 O -3.090420 -3.370886 -2.438846 -0.000222 -0.000033 0.000249
10 C -1.627351 -5.204917 -3.762596 0.000895 0.001100 -0.000735
11 C -0.708275 0.466210 -1.495346 -0.000000 -0.000053 -0.000026
12 C 0.827066 1.897084 0.128866 -0.000010 0.000006 -0.000039
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000024 0.000017
14 N -1.149735 1.534479 -4.003216 0.000009 0.000235 0.000090
15 O -1.380685 3.845529 -4.175565 0.000010 -0.000183 0.000014
16 O -1.254241 0.109189 -5.838731 -0.000005 -0.000023 -0.000049
17 H 1.407618 -2.613814 4.695927 0.000018 -0.000021 0.000053
18 H -1.875927 -4.644927 2.054821 0.000006 -0.000018 0.000002
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.926535 0.000094 0.000065 -0.000100
21 H -0.688400 -6.489186 -2.440748 0.000125 0.000066 -0.000098
22 H -0.225086 -4.307223 -4.967763 -0.000851 -0.001158 0.000734
atom: 22 xyz: 3(+) wall time: 13970.8 date: Mon Jul 4 03:52:35 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81360E-07
Largest S eigenvalue : 6.12159E-06
Time after variat. SCF: 13240.4
Time prior to 1st pass: 13240.4
Resetting Diis
Total DFT energy = -831.899551989997
One electron energy = -3197.116972243966
Coulomb energy = 1442.101067120951
Exchange-Corr. energy = -106.110607931458
Nuclear repulsion energy = 1029.226961064476
Numeric. integr. density = 112.000025461880
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000035 -0.000050 0.000077
2 N 3.560189 1.847677 3.865685 -0.000000 0.000081 -0.000075
3 O 4.375274 3.936529 3.229010 -0.000011 -0.000025 0.000013
4 C 1.556318 0.677312 2.351136 0.000011 0.000066 -0.000022
5 C 0.586028 -1.626986 3.116418 -0.000009 -0.000027 -0.000011
6 C -1.725133 -2.597532 1.895112 -0.000051 0.000009 -0.000016
7 O -4.109266 -1.812056 3.234846 -0.000009 0.000006 -0.000015
8 C -1.736596 -1.852042 -0.809024 0.000019 0.000065 -0.000038
9 O -3.090420 -3.370886 -2.438846 0.000191 -0.000050 -0.000110
10 C -1.627351 -5.204917 -3.762596 0.000944 0.000730 -0.001343
11 C -0.708275 0.466210 -1.495346 -0.000004 -0.000056 -0.000017
12 C 0.827066 1.897084 0.128866 -0.000011 0.000002 -0.000042
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000025 0.000017
14 N -1.149735 1.534479 -4.003216 0.000008 0.000211 0.000065
15 O -1.380685 3.845529 -4.175565 0.000011 -0.000173 0.000018
16 O -1.254241 0.109189 -5.838731 -0.000007 -0.000019 -0.000037
17 H 1.407618 -2.613814 4.695927 0.000017 -0.000022 0.000051
18 H -1.875927 -4.644927 2.054821 0.000005 -0.000018 0.000005
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.926535 -0.000125 -0.000078 0.000123
21 H -0.688400 -6.489186 -2.440748 0.000135 0.000119 -0.000114
22 H -0.225086 -4.297223 -4.957763 -0.001138 -0.000737 0.001463
atom: 22 xyz: 3(-) wall time: 14045.4 date: Mon Jul 4 03:53:49 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81360E-07
Largest S eigenvalue : 6.12053E-06
Time after variat. SCF: 13310.9
Time prior to 1st pass: 13310.9
Resetting Diis
Total DFT energy = -831.899551985448
One electron energy = -3197.037021467511
Coulomb energy = 1442.059459562129
Exchange-Corr. energy = -106.108263516479
Nuclear repulsion energy = 1029.186273436413
Numeric. integr. density = 112.000026006484
Total iterative time = 48.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 4.364341 0.700334 5.728015 0.000035 -0.000049 0.000077
2 N 3.560189 1.847677 3.865685 -0.000001 0.000081 -0.000077
3 O 4.375274 3.936529 3.229010 -0.000011 -0.000025 0.000014
4 C 1.556318 0.677312 2.351136 0.000011 0.000066 -0.000021
5 C 0.586028 -1.626986 3.116418 -0.000005 -0.000030 -0.000009
6 C -1.725133 -2.597532 1.895112 -0.000050 0.000006 -0.000008
7 O -4.109266 -1.812056 3.234846 -0.000003 0.000009 -0.000017
8 C -1.736596 -1.852042 -0.809024 -0.000024 -0.000008 -0.000081
9 O -3.090420 -3.370886 -2.438846 -0.000173 0.000057 0.000179
10 C -1.627351 -5.204917 -3.762596 -0.000946 -0.000669 0.001355
11 C -0.708275 0.466210 -1.495346 0.000005 -0.000046 -0.000020
12 C 0.827066 1.897084 0.128866 -0.000009 0.000008 -0.000040
13 H 1.497160 3.740150 -0.384695 -0.000015 -0.000024 0.000017
14 N -1.149735 1.534479 -4.003216 0.000006 0.000222 0.000067
15 O -1.380685 3.845529 -4.175565 0.000008 -0.000176 0.000018
16 O -1.254241 0.109189 -5.838731 0.000009 -0.000051 -0.000035
17 H 1.407618 -2.613814 4.695927 0.000016 -0.000020 0.000052
18 H -1.875927 -4.644927 2.054821 0.000006 -0.000016 0.000001
19 H -4.022695 0.000093 3.371962 0.000005 -0.000009 0.000009
20 H -2.945829 -6.275484 -4.926535 0.000132 0.000085 -0.000136
21 H -0.688400 -6.489186 -2.440748 -0.000132 -0.000131 0.000112
22 H -0.225086 -4.297223 -4.977763 0.001137 0.000720 -0.001458
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.1366 -0.0478 0.1650 -0.1604 0.0410 -0.1273 0.0397 0.0012
2 -0.0478 0.2354 -0.2175 0.0407 -0.1864 0.1340 0.0133 -0.0631
3 0.1650 -0.2175 0.3968 -0.1280 0.1340 -0.3388 0.0046 0.0716
4 -0.1604 0.0407 -0.1280 0.4416 0.1222 0.1490 -0.1577 -0.1330
5 0.0410 -0.1864 0.1340 0.1222 0.6895 -0.2090 -0.1374 -0.3927
6 -0.1273 0.1340 -0.3388 0.1490 -0.2090 0.5898 0.0099 0.0813
7 0.0397 0.0133 0.0046 -0.1577 -0.1374 0.0099 0.1345 0.1718
8 0.0012 -0.0631 0.0716 -0.1330 -0.3927 0.0813 0.1718 0.4878
9 0.0129 0.0855 -0.0229 0.0082 0.0805 -0.1326 -0.0046 -0.1482
10 -0.0102 0.0035 -0.0388 -0.0904 -0.0042 -0.0072 -0.0110 -0.0396
11 0.0099 0.0150 0.0142 -0.0031 -0.0967 0.0045 -0.0434 -0.0369
12 -0.0431 0.0095 -0.0403 -0.0074 0.0073 -0.0906 -0.0037 -0.0059
13 0.0002 -0.0069 0.0030 -0.0262 -0.0274 0.0004 -0.0008 -0.0023
14 0.0015 -0.0064 0.0069 -0.0300 -0.0161 -0.0142 0.0031 0.0069
15 -0.0036 -0.0026 -0.0004 -0.0048 -0.0186 0.0064 -0.0053 -0.0032
16 0.0009 0.0011 0.0019 0.0042 -0.0039 -0.0025 0.0004 0.0015
17 0.0007 0.0020 -0.0013 -0.0038 -0.0036 0.0076 -0.0017 -0.0023
18 -0.0012 0.0000 -0.0011 0.0027 0.0028 0.0029 -0.0018 -0.0018
19 -0.0014 -0.0008 -0.0015 0.0028 0.0013 0.0005 -0.0008 -0.0007
20 -0.0001 0.0003 -0.0004 0.0003 0.0003 0.0002 0.0004 0.0003
21 0.0014 -0.0015 0.0027 -0.0026 0.0027 -0.0040 0.0013 0.0004
22 0.0004 -0.0011 0.0009 -0.0033 -0.0013 -0.0018 0.0013 0.0023
23 0.0011 -0.0027 0.0037 -0.0066 -0.0038 -0.0065 0.0012 0.0036
24 -0.0003 0.0023 -0.0018 0.0029 -0.0005 0.0036 0.0002 -0.0002
25 -0.0008 0.0010 -0.0015 0.0035 0.0012 0.0031 -0.0017 -0.0022
26 -0.0011 0.0011 -0.0017 0.0036 -0.0034 0.0049 -0.0004 0.0018
27 -0.0012 0.0002 -0.0014 0.0041 0.0024 0.0026 -0.0023 -0.0034
28 -0.0004 0.0002 -0.0005 0.0013 0.0004 0.0010 -0.0007 -0.0008
29 0.0006 -0.0003 0.0008 -0.0021 -0.0009 -0.0014 0.0010 0.0013
30 0.0004 -0.0002 0.0007 -0.0018 -0.0009 -0.0014 0.0008 0.0010
31 -0.0019 0.0015 -0.0022 0.0112 0.0046 0.0010 -0.0022 -0.0045
32 0.0011 0.0033 -0.0016 0.0090 0.0042 0.0121 -0.0029 -0.0058
33 -0.0029 -0.0016 -0.0027 0.0033 0.0124 0.0005 -0.0004 -0.0040
34 -0.0006 -0.0040 -0.0021 -0.0220 0.0028 -0.0281 0.0009 0.0059
35 -0.0068 0.0006 -0.0056 -0.0027 0.0111 -0.0145 -0.0014 0.0008
36 0.0010 -0.0039 0.0079 -0.0254 -0.0121 -0.0344 0.0015 0.0119
37 0.0005 -0.0006 0.0007 -0.0015 0.0023 0.0020 -0.0020 -0.0011
38 -0.0001 0.0009 -0.0006 -0.0005 -0.0045 -0.0000 -0.0015 0.0011
39 -0.0000 -0.0010 0.0009 0.0033 0.0019 -0.0010 -0.0014 -0.0023
40 -0.0003 0.0002 0.0011 0.0006 -0.0013 -0.0029 0.0003 0.0008
41 -0.0010 -0.0011 -0.0011 0.0030 0.0075 0.0002 -0.0018 -0.0046
42 0.0025 -0.0001 0.0023 -0.0061 -0.0020 -0.0040 0.0019 0.0020
43 0.0000 0.0001 -0.0002 -0.0002 -0.0003 0.0005 -0.0001 0.0001
44 0.0008 0.0011 0.0001 -0.0026 -0.0048 0.0002 0.0014 0.0031
45 -0.0008 0.0000 -0.0008 0.0015 0.0008 0.0011 -0.0008 -0.0009
46 -0.0000 -0.0000 -0.0005 -0.0000 0.0008 0.0009 -0.0001 -0.0004
47 -0.0003 0.0002 -0.0004 0.0001 -0.0009 0.0004 0.0002 0.0008
48 -0.0015 0.0004 -0.0023 0.0020 0.0013 0.0022 -0.0008 -0.0006
49 -0.0022 -0.0017 -0.0009 -0.0007 0.0027 0.0010 -0.0001 -0.0001
50 -0.0009 0.0013 -0.0020 0.0036 -0.0021 0.0021 -0.0000 0.0013
51 -0.0016 -0.0038 0.0009 -0.0001 -0.0002 -0.0050 0.0004 0.0003
52 -0.0001 -0.0000 -0.0003 -0.0008 -0.0011 0.0009 -0.0005 -0.0002
53 -0.0003 0.0002 -0.0005 0.0004 -0.0005 0.0008 -0.0004 -0.0003
54 -0.0000 0.0000 -0.0001 -0.0008 -0.0004 0.0007 0.0001 -0.0001
55 0.0003 0.0002 0.0003 -0.0007 -0.0008 -0.0005 0.0001 0.0002
56 -0.0001 -0.0003 0.0001 0.0007 0.0008 -0.0001 -0.0001 -0.0002
57 -0.0002 0.0002 -0.0006 0.0007 0.0002 0.0010 -0.0003 -0.0004
58 -0.0000 -0.0000 -0.0000 0.0001 0.0001 0.0001 -0.0000 -0.0000
59 -0.0001 0.0001 -0.0002 0.0005 0.0001 0.0003 -0.0002 -0.0003
60 -0.0001 0.0000 -0.0002 0.0004 0.0001 0.0003 -0.0002 -0.0002
61 0.0001 -0.0001 0.0001 -0.0004 -0.0001 -0.0003 0.0002 0.0002
62 -0.0001 0.0001 -0.0001 0.0004 0.0000 0.0003 -0.0001 -0.0002
63 0.0001 0.0000 0.0001 -0.0001 -0.0000 -0.0001 0.0000 0.0000
64 0.0001 -0.0000 0.0000 -0.0003 -0.0001 -0.0002 0.0001 0.0002
65 0.0001 -0.0001 0.0001 -0.0001 0.0002 -0.0003 -0.0000 -0.0002
66 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000
9 10 11 12 13 14 15 16
1 0.0129 -0.0102 0.0099 -0.0431 0.0002 0.0015 -0.0036 0.0009
2 0.0855 0.0035 0.0150 0.0095 -0.0069 -0.0064 -0.0026 0.0011
3 -0.0229 -0.0388 0.0142 -0.0403 0.0030 0.0069 -0.0004 0.0019
4 0.0082 -0.0904 -0.0031 -0.0074 -0.0262 -0.0300 -0.0048 0.0042
5 0.0805 -0.0042 -0.0967 0.0073 -0.0274 -0.0161 -0.0186 -0.0039
6 -0.1326 -0.0072 0.0045 -0.0906 0.0004 -0.0142 0.0064 -0.0025
7 -0.0046 -0.0110 -0.0434 -0.0037 -0.0008 0.0031 -0.0053 0.0004
8 -0.1482 -0.0396 -0.0369 -0.0059 -0.0023 0.0069 -0.0032 0.0015
9 0.1401 -0.0050 -0.0084 0.0184 -0.0047 -0.0011 -0.0016 0.0010
10 -0.0050 0.3233 0.1330 0.1287 -0.1089 -0.0922 0.0113 -0.0131
11 -0.0084 0.1330 0.5608 -0.2084 -0.0837 -0.2736 0.1029 -0.0185
12 0.0184 0.1287 -0.2084 0.4999 0.0027 0.0813 -0.1132 0.0047
13 -0.0047 -0.1089 -0.0837 0.0027 0.4294 0.1323 0.1806 -0.1634
14 -0.0011 -0.0922 -0.2736 0.0813 0.1323 0.5380 -0.2262 -0.0407
15 -0.0016 0.0113 0.1029 -0.1132 0.1806 -0.2262 0.4478 -0.0686
16 0.0010 -0.0131 -0.0185 0.0047 -0.1634 -0.0407 -0.0686 0.3192
17 -0.0016 -0.0254 -0.0164 -0.0138 -0.0483 -0.1101 -0.0076 0.0911
18 0.0005 0.0057 -0.0176 0.0173 -0.0791 0.0051 -0.1097 0.1016
19 -0.0006 0.0005 0.0113 -0.0050 -0.0509 -0.0038 0.0031 -0.0542
20 0.0002 -0.0020 0.0006 -0.0005 -0.0042 0.0102 0.0043 0.0132
21 0.0008 -0.0010 0.0045 -0.0032 0.0033 -0.0019 0.0144 0.0068
22 -0.0005 0.0010 -0.0023 0.0032 -0.0117 0.0057 -0.0154 -0.0474
23 -0.0013 0.0081 0.0001 0.0167 0.0006 0.0061 -0.0195 -0.0173
24 0.0003 -0.0061 -0.0049 -0.0089 -0.0023 -0.0014 -0.0103 -0.0072
25 0.0000 -0.0033 -0.0061 0.0013 0.0067 0.0054 -0.0004 -0.0046
26 -0.0013 -0.0011 -0.0031 0.0016 -0.0020 0.0054 0.0003 -0.0097
27 0.0001 -0.0024 -0.0053 0.0007 0.0035 0.0081 -0.0048 -0.0295
28 -0.0001 -0.0006 -0.0015 0.0007 0.0008 0.0020 -0.0008 -0.0034
29 0.0000 0.0014 0.0019 -0.0003 -0.0004 -0.0023 0.0010 0.0032
30 -0.0000 0.0010 0.0018 0.0004 -0.0016 -0.0010 -0.0003 -0.0005
31 0.0019 -0.0118 0.0055 -0.0399 -0.0014 -0.0112 0.0060 0.0063
32 0.0012 -0.0033 0.0099 -0.0202 0.0028 -0.0053 0.0145 0.0104
33 0.0021 -0.0251 0.0036 -0.0472 -0.0065 -0.0136 -0.0018 0.0124
34 -0.0066 -0.0869 0.0052 -0.0474 0.0171 0.0033 0.0023 -0.0042
35 -0.0020 0.0197 -0.1460 0.1148 -0.0025 -0.0300 0.0296 0.0063
36 -0.0051 -0.0648 0.0956 -0.2318 0.0049 0.0438 -0.0131 -0.0114
37 -0.0016 0.0046 0.0073 0.0004 0.0013 0.0017 -0.0024 -0.0017
38 -0.0031 -0.0029 -0.0067 0.0013 0.0010 0.0013 0.0016 0.0006
39 -0.0000 0.0110 0.0232 -0.0027 -0.0043 0.0002 -0.0035 0.0006
40 0.0002 0.0028 -0.0066 -0.0018 0.0001 0.0014 0.0006 0.0040
41 0.0010 -0.0079 -0.0006 -0.0087 -0.0005 -0.0029 0.0001 -0.0048
42 0.0004 0.0000 -0.0100 0.0109 0.0039 0.0030 0.0038 0.0032
43 -0.0002 0.0004 0.0005 0.0011 0.0002 0.0006 -0.0003 -0.0010
44 -0.0005 0.0010 -0.0029 0.0060 0.0016 0.0023 0.0011 0.0017
45 -0.0002 0.0004 0.0003 -0.0001 0.0002 0.0012 -0.0012 -0.0007
46 0.0000 -0.0014 0.0011 -0.0009 0.0000 -0.0007 -0.0002 -0.0009
47 -0.0003 0.0005 0.0028 -0.0010 -0.0014 -0.0011 -0.0008 -0.0007
48 -0.0004 -0.0031 0.0004 -0.0036 -0.0013 -0.0011 -0.0010 -0.0019
49 0.0001 0.0050 -0.0067 0.0099 -0.0873 0.0498 -0.1027 -0.0013
50 -0.0008 0.0132 -0.0069 0.0212 0.0462 -0.1192 0.1203 -0.0078
51 0.0006 -0.0020 0.0053 -0.0052 -0.1016 0.1233 -0.2156 -0.0042
52 -0.0003 -0.0006 -0.0004 -0.0055 -0.0069 -0.0281 0.0028 -0.0401
53 -0.0001 -0.0005 0.0012 -0.0027 -0.0046 -0.0073 0.0018 -0.0221
54 -0.0003 -0.0023 -0.0003 -0.0015 -0.0015 -0.0158 0.0045 -0.0058
55 0.0001 -0.0001 -0.0018 0.0010 0.0017 0.0006 -0.0022 -0.0011
56 -0.0000 -0.0001 0.0004 0.0006 -0.0010 0.0016 0.0005 -0.0026
57 -0.0002 -0.0001 -0.0016 0.0013 0.0007 0.0028 0.0000 0.0000
58 -0.0000 -0.0001 -0.0001 -0.0000 0.0003 -0.0000 0.0001 0.0001
59 -0.0000 -0.0002 -0.0007 0.0004 0.0001 0.0009 0.0001 -0.0008
60 -0.0000 -0.0001 -0.0006 0.0003 0.0003 0.0006 0.0000 -0.0010
61 0.0000 0.0002 0.0006 -0.0002 -0.0004 -0.0008 0.0001 0.0008
62 -0.0000 -0.0002 -0.0006 0.0000 -0.0002 0.0008 0.0003 -0.0000
63 0.0000 0.0001 0.0002 -0.0001 -0.0001 -0.0000 0.0003 0.0008
64 0.0000 0.0002 0.0003 -0.0002 -0.0001 -0.0004 0.0001 0.0003
65 0.0001 -0.0000 -0.0003 0.0002 0.0001 0.0002 -0.0001 -0.0004
66 -0.0000 -0.0000 0.0000 -0.0001 -0.0002 0.0001 -0.0001 -0.0001
17 18 19 20 21 22 23 24
1 0.0007 -0.0012 -0.0014 -0.0001 0.0014 0.0004 0.0011 -0.0003
2 0.0020 0.0000 -0.0008 0.0003 -0.0015 -0.0011 -0.0027 0.0023
3 -0.0013 -0.0011 -0.0015 -0.0004 0.0027 0.0009 0.0037 -0.0018
4 -0.0038 0.0027 0.0028 0.0003 -0.0026 -0.0033 -0.0066 0.0029
5 -0.0036 0.0028 0.0013 0.0003 0.0027 -0.0013 -0.0038 -0.0005
6 0.0076 0.0029 0.0005 0.0002 -0.0040 -0.0018 -0.0065 0.0036
7 -0.0017 -0.0018 -0.0008 0.0004 0.0013 0.0013 0.0012 0.0002
8 -0.0023 -0.0018 -0.0007 0.0003 0.0004 0.0023 0.0036 -0.0002
9 -0.0016 0.0005 -0.0006 0.0002 0.0008 -0.0005 -0.0013 0.0003
10 -0.0254 0.0057 0.0005 -0.0020 -0.0010 0.0010 0.0081 -0.0061
11 -0.0164 -0.0176 0.0113 0.0006 0.0045 -0.0023 0.0001 -0.0049
12 -0.0138 0.0173 -0.0050 -0.0005 -0.0032 0.0032 0.0167 -0.0089
13 -0.0483 -0.0791 -0.0509 -0.0042 0.0033 -0.0117 0.0006 -0.0023
14 -0.1101 0.0051 -0.0038 0.0102 -0.0019 0.0057 0.0061 -0.0014
15 -0.0076 -0.1097 0.0031 0.0043 0.0144 -0.0154 -0.0195 -0.0103
16 0.0911 0.1016 -0.0542 0.0132 0.0068 -0.0474 -0.0173 -0.0072
17 0.6297 -0.0406 -0.0121 -0.0839 0.0030 -0.0093 -0.1011 0.0449
18 -0.0406 0.4325 0.0031 -0.0094 -0.0469 0.0032 0.0270 -0.1881
19 -0.0121 0.0031 0.1561 0.0182 -0.0589 -0.0123 -0.0052 0.0272
20 -0.0839 -0.0094 0.0182 0.5886 0.0470 -0.0039 0.0084 -0.0007
21 0.0030 -0.0469 -0.0589 0.0470 0.0784 0.0272 0.0029 -0.0329
22 -0.0093 0.0032 -0.0123 -0.0039 0.0272 0.2684 0.2137 0.0326
23 -0.1011 0.0270 -0.0052 0.0084 0.0029 0.2137 0.5441 -0.0290
24 0.0449 -0.1881 0.0272 -0.0007 -0.0329 0.0326 -0.0290 0.5264
25 -0.0065 -0.0152 0.0046 0.0001 0.0011 -0.1140 -0.0504 -0.0541
26 0.0012 -0.0082 0.0051 0.0008 -0.0002 -0.0693 -0.1245 -0.0698
27 -0.0291 -0.0325 0.0042 -0.0003 0.0014 -0.0649 -0.0619 -0.1396
28 -0.0040 -0.0025 0.0007 0.0005 0.0000 0.0165 -0.0103 -0.0046
29 0.0033 0.0042 -0.0002 -0.0004 0.0001 -0.0038 -0.0337 -0.0242
30 -0.0016 0.0030 -0.0003 0.0007 -0.0003 -0.0006 -0.0264 -0.0294
31 -0.0010 0.0118 0.0014 -0.0017 -0.0042 -0.0945 -0.0885 0.0067
32 -0.0114 0.0251 0.0038 -0.0004 -0.0132 -0.1140 -0.2537 0.0486
33 0.0286 -0.0001 -0.0015 0.0008 -0.0033 0.0145 0.0636 -0.1279
34 0.0002 -0.0113 0.0004 0.0031 0.0056 -0.0049 -0.0335 0.0026
35 0.0034 -0.0027 -0.0077 0.0012 0.0040 -0.0229 -0.0318 -0.0049
36 -0.0013 -0.0190 0.0056 -0.0009 0.0070 -0.0036 -0.0225 0.0242
37 0.0006 0.0013 0.0001 -0.0003 -0.0000 0.0001 0.0019 -0.0047
38 -0.0003 -0.0005 0.0002 0.0001 -0.0000 -0.0000 0.0012 -0.0014
39 -0.0006 -0.0009 0.0001 0.0002 0.0001 -0.0012 -0.0017 -0.0020
40 -0.0083 -0.0040 -0.0004 0.0004 -0.0011 0.0017 -0.0015 0.0215
41 -0.0024 0.0013 0.0007 0.0002 -0.0007 0.0066 -0.0124 0.0358
42 0.0009 0.0004 -0.0032 -0.0013 0.0017 0.0124 0.0363 -0.0037
43 0.0020 0.0011 0.0007 -0.0003 -0.0000 0.0013 -0.0002 -0.0055
44 -0.0018 -0.0004 -0.0016 0.0003 0.0005 0.0033 0.0098 0.0007
45 0.0008 -0.0000 0.0015 -0.0002 -0.0005 -0.0058 -0.0041 -0.0058
46 0.0014 0.0017 0.0002 0.0001 -0.0002 -0.0024 -0.0030 -0.0046
47 0.0008 0.0009 -0.0000 0.0003 0.0003 -0.0041 -0.0072 -0.0043
48 0.0007 0.0016 0.0018 0.0005 -0.0010 -0.0055 -0.0088 -0.0050
49 0.0113 -0.0165 -0.0020 0.0001 0.0010 0.0002 -0.0020 -0.0021
50 0.0091 -0.0109 0.0006 -0.0002 -0.0001 -0.0041 0.0004 0.0010
51 0.0059 -0.0068 0.0008 -0.0001 -0.0002 -0.0044 -0.0005 0.0029
52 -0.0250 -0.0045 -0.0106 0.0324 0.0078 0.0012 -0.0011 0.0011
53 -0.2994 0.0243 0.0092 -0.0177 -0.0055 -0.0040 -0.0093 0.0034
54 0.0250 -0.0498 0.0074 -0.0187 -0.0020 0.0053 0.0335 -0.0071
55 0.0369 0.0030 -0.0347 -0.0560 0.0124 0.0015 -0.0019 0.0012
56 -0.0141 0.0005 -0.0185 -0.5089 -0.0417 -0.0009 0.0012 -0.0002
57 -0.0205 -0.0031 0.0159 -0.0221 -0.0134 -0.0011 -0.0022 0.0006
58 0.0002 0.0003 0.0002 0.0000 -0.0001 0.0001 0.0016 0.0013
59 -0.0008 -0.0000 0.0007 0.0001 -0.0003 0.0034 -0.0018 -0.0010
60 -0.0005 0.0002 0.0006 0.0000 -0.0002 0.0027 -0.0023 -0.0002
61 0.0012 0.0005 -0.0004 -0.0002 0.0001 -0.0015 -0.0034 -0.0023
62 -0.0007 -0.0007 0.0001 0.0001 -0.0001 0.0028 0.0036 0.0050
63 0.0005 0.0007 -0.0001 -0.0000 -0.0000 0.0016 -0.0005 0.0031
64 0.0006 0.0001 -0.0001 -0.0001 0.0001 -0.0010 -0.0021 -0.0035
65 -0.0006 -0.0002 -0.0002 0.0001 0.0001 0.0034 0.0045 0.0015
66 0.0002 -0.0004 -0.0003 -0.0002 0.0001 0.0022 0.0036 0.0021
25 26 27 28 29 30 31 32
1 -0.0008 -0.0011 -0.0012 -0.0004 0.0006 0.0004 -0.0019 0.0011
2 0.0010 0.0011 0.0002 0.0002 -0.0003 -0.0002 0.0015 0.0033
3 -0.0015 -0.0017 -0.0014 -0.0005 0.0008 0.0007 -0.0022 -0.0016
4 0.0035 0.0036 0.0041 0.0013 -0.0021 -0.0018 0.0112 0.0090
5 0.0012 -0.0034 0.0024 0.0004 -0.0009 -0.0009 0.0046 0.0042
6 0.0031 0.0049 0.0026 0.0010 -0.0014 -0.0014 0.0010 0.0121
7 -0.0017 -0.0004 -0.0023 -0.0007 0.0010 0.0008 -0.0022 -0.0029
8 -0.0022 0.0018 -0.0034 -0.0008 0.0013 0.0010 -0.0045 -0.0058
9 0.0000 -0.0013 0.0001 -0.0001 0.0000 -0.0000 0.0019 0.0012
10 -0.0033 -0.0011 -0.0024 -0.0006 0.0014 0.0010 -0.0118 -0.0033
11 -0.0061 -0.0031 -0.0053 -0.0015 0.0019 0.0018 0.0055 0.0099
12 0.0013 0.0016 0.0007 0.0007 -0.0003 0.0004 -0.0399 -0.0202
13 0.0067 -0.0020 0.0035 0.0008 -0.0004 -0.0016 -0.0014 0.0028
14 0.0054 0.0054 0.0081 0.0020 -0.0023 -0.0010 -0.0112 -0.0053
15 -0.0004 0.0003 -0.0048 -0.0008 0.0010 -0.0003 0.0060 0.0145
16 -0.0046 -0.0097 -0.0295 -0.0034 0.0032 -0.0005 0.0063 0.0104
17 -0.0065 0.0012 -0.0291 -0.0040 0.0033 -0.0016 -0.0010 -0.0114
18 -0.0152 -0.0082 -0.0325 -0.0025 0.0042 0.0030 0.0118 0.0251
19 0.0046 0.0051 0.0042 0.0007 -0.0002 -0.0003 0.0014 0.0038
20 0.0001 0.0008 -0.0003 0.0005 -0.0004 0.0007 -0.0017 -0.0004
21 0.0011 -0.0002 0.0014 0.0000 0.0001 -0.0003 -0.0042 -0.0132
22 -0.1140 -0.0693 -0.0649 0.0165 -0.0038 -0.0006 -0.0945 -0.1140
23 -0.0504 -0.1245 -0.0619 -0.0103 -0.0337 -0.0264 -0.0885 -0.2537
24 -0.0541 -0.0698 -0.1396 -0.0046 -0.0242 -0.0294 0.0067 0.0486
25 0.2687 0.0001 0.0261 -0.1271 0.0438 0.0275 -0.0139 -0.0168
26 0.0001 0.3033 0.1809 0.0621 -0.1131 -0.0463 -0.0225 -0.0216
27 0.0261 0.1809 0.2670 0.0362 -0.0438 -0.0797 -0.0040 -0.0108
28 -0.1271 0.0621 0.0362 0.5429 0.0685 0.0462 -0.0012 -0.0023
29 0.0438 -0.1131 -0.0438 0.0685 0.5004 -0.0388 0.0027 0.0016
30 0.0275 -0.0463 -0.0797 0.0462 -0.0388 0.5357 0.0044 0.0054
31 -0.0139 -0.0225 -0.0040 -0.0012 0.0027 0.0044 0.2917 0.2050
32 -0.0168 -0.0216 -0.0108 -0.0023 0.0016 0.0054 0.2050 0.5799
33 -0.0058 -0.0234 0.0129 -0.0022 -0.0016 -0.0012 0.1251 -0.0235
34 0.0032 -0.0039 -0.0034 -0.0019 -0.0008 -0.0001 -0.1329 -0.0775
35 -0.0029 -0.0049 -0.0005 -0.0011 0.0005 0.0001 -0.0844 -0.1587
36 -0.0035 0.0006 -0.0039 -0.0004 0.0010 0.0001 -0.0698 -0.0445
37 0.0013 -0.0018 -0.0003 -0.0003 -0.0004 -0.0001 -0.0045 -0.0169
38 -0.0017 -0.0005 -0.0001 -0.0000 0.0002 0.0001 -0.0032 -0.0083
39 -0.0017 -0.0009 0.0002 -0.0003 0.0005 0.0004 -0.0059 -0.0165
40 -0.0047 0.0011 -0.0023 0.0000 0.0010 0.0013 -0.0859 -0.0099
41 0.0027 0.0042 -0.0045 0.0001 -0.0038 -0.0002 -0.0096 -0.0996
42 -0.0079 -0.0087 -0.0182 -0.0046 0.0012 0.0055 -0.0122 0.0069
43 0.0005 0.0009 -0.0002 0.0002 -0.0007 -0.0004 0.0182 0.0099
44 -0.0010 -0.0020 0.0007 0.0006 0.0009 0.0000 0.0073 -0.0485
45 0.0012 0.0014 0.0033 0.0011 -0.0006 -0.0010 -0.0049 0.0440
46 0.0022 -0.0034 0.0061 -0.0015 0.0015 0.0006 0.0198 -0.0002
47 0.0026 -0.0025 0.0097 0.0021 -0.0019 -0.0008 -0.0014 0.0155
48 0.0058 0.0062 0.0061 0.0031 -0.0010 -0.0028 -0.0116 -0.0285
49 -0.0017 0.0007 -0.0017 -0.0002 0.0001 0.0005 -0.0013 -0.0013
50 0.0014 -0.0010 -0.0005 -0.0003 0.0003 -0.0005 0.0007 0.0004
51 0.0013 -0.0011 -0.0007 -0.0003 0.0002 -0.0006 0.0008 0.0002
52 -0.0009 0.0017 0.0008 0.0006 -0.0003 0.0002 0.0016 0.0002
53 -0.0004 0.0022 -0.0015 0.0005 0.0000 0.0005 0.0017 0.0008
54 0.0012 -0.0005 0.0035 0.0002 0.0000 -0.0009 -0.0032 -0.0003
55 -0.0005 -0.0007 -0.0007 -0.0003 0.0003 -0.0000 0.0007 0.0012
56 0.0005 0.0003 0.0005 0.0001 -0.0002 0.0000 -0.0005 0.0000
57 -0.0003 -0.0002 -0.0006 0.0000 -0.0001 -0.0000 0.0004 0.0015
58 0.0124 0.0145 0.0147 -0.1678 -0.0923 -0.1005 0.0003 0.0006
59 -0.0125 -0.0200 -0.0206 -0.0836 -0.1114 -0.0666 0.0004 0.0003
60 -0.0084 -0.0152 -0.0135 -0.0926 -0.0685 -0.1274 0.0007 0.0004
61 -0.0127 0.0223 -0.0024 -0.0945 0.0595 -0.0713 0.0001 0.0005
62 0.0196 -0.0261 0.0007 0.0570 -0.1343 0.0991 -0.0008 -0.0009
63 0.0114 -0.0162 0.0121 -0.0742 0.1011 -0.1654 -0.0007 -0.0001
64 -0.0173 0.0045 0.0197 -0.1630 -0.0826 0.0946 0.0005 0.0001
65 0.0230 0.0037 -0.0213 -0.0903 -0.1077 0.0741 0.0000 -0.0001
66 0.0182 -0.0054 -0.0145 0.0945 0.0699 -0.1349 -0.0004 -0.0005
33 34 35 36 37 38 39 40
1 -0.0029 -0.0006 -0.0068 0.0010 0.0005 -0.0001 -0.0000 -0.0003
2 -0.0016 -0.0040 0.0006 -0.0039 -0.0006 0.0009 -0.0010 0.0002
3 -0.0027 -0.0021 -0.0056 0.0079 0.0007 -0.0006 0.0009 0.0011
4 0.0033 -0.0220 -0.0027 -0.0254 -0.0015 -0.0005 0.0033 0.0006
5 0.0124 0.0028 0.0111 -0.0121 0.0023 -0.0045 0.0019 -0.0013
6 0.0005 -0.0281 -0.0145 -0.0344 0.0020 -0.0000 -0.0010 -0.0029
7 -0.0004 0.0009 -0.0014 0.0015 -0.0020 -0.0015 -0.0014 0.0003
8 -0.0040 0.0059 0.0008 0.0119 -0.0011 0.0011 -0.0023 0.0008
9 0.0021 -0.0066 -0.0020 -0.0051 -0.0016 -0.0031 -0.0000 0.0002
10 -0.0251 -0.0869 0.0197 -0.0648 0.0046 -0.0029 0.0110 0.0028
11 0.0036 0.0052 -0.1460 0.0956 0.0073 -0.0067 0.0232 -0.0066
12 -0.0472 -0.0474 0.1148 -0.2318 0.0004 0.0013 -0.0027 -0.0018
13 -0.0065 0.0171 -0.0025 0.0049 0.0013 0.0010 -0.0043 0.0001
14 -0.0136 0.0033 -0.0300 0.0438 0.0017 0.0013 0.0002 0.0014
15 -0.0018 0.0023 0.0296 -0.0131 -0.0024 0.0016 -0.0035 0.0006
16 0.0124 -0.0042 0.0063 -0.0114 -0.0017 0.0006 0.0006 0.0040
17 0.0286 0.0002 0.0034 -0.0013 0.0006 -0.0003 -0.0006 -0.0083
18 -0.0001 -0.0113 -0.0027 -0.0190 0.0013 -0.0005 -0.0009 -0.0040
19 -0.0015 0.0004 -0.0077 0.0056 0.0001 0.0002 0.0001 -0.0004
20 0.0008 0.0031 0.0012 -0.0009 -0.0003 0.0001 0.0002 0.0004
21 -0.0033 0.0056 0.0040 0.0070 -0.0000 -0.0000 0.0001 -0.0011
22 0.0145 -0.0049 -0.0229 -0.0036 0.0001 -0.0000 -0.0012 0.0017
23 0.0636 -0.0335 -0.0318 -0.0225 0.0019 0.0012 -0.0017 -0.0015
24 -0.1279 0.0026 -0.0049 0.0242 -0.0047 -0.0014 -0.0020 0.0215
25 -0.0058 0.0032 -0.0029 -0.0035 0.0013 -0.0017 -0.0017 -0.0047
26 -0.0234 -0.0039 -0.0049 0.0006 -0.0018 -0.0005 -0.0009 0.0011
27 0.0129 -0.0034 -0.0005 -0.0039 -0.0003 -0.0001 0.0002 -0.0023
28 -0.0022 -0.0019 -0.0011 -0.0004 -0.0003 -0.0000 -0.0003 0.0000
29 -0.0016 -0.0008 0.0005 0.0010 -0.0004 0.0002 0.0005 0.0010
30 -0.0012 -0.0001 0.0001 0.0001 -0.0001 0.0001 0.0004 0.0013
31 0.1251 -0.1329 -0.0844 -0.0698 -0.0045 -0.0032 -0.0059 -0.0859
32 -0.0235 -0.0775 -0.1587 -0.0445 -0.0169 -0.0083 -0.0165 -0.0099
33 0.4898 -0.0931 -0.0716 -0.1516 0.0065 0.0029 0.0065 -0.0086
34 -0.0931 0.3011 0.2048 0.1793 -0.0625 -0.1041 0.0143 -0.0096
35 -0.0716 0.2048 0.6435 -0.1389 -0.1041 -0.2992 0.0785 0.0103
36 -0.1516 0.1793 -0.1389 0.5297 0.0131 0.0780 -0.0653 -0.0267
37 0.0065 -0.0625 -0.1041 0.0131 0.0644 0.1103 -0.0154 -0.0023
38 0.0029 -0.1041 -0.2992 0.0780 0.1103 0.3165 -0.0819 0.0021
39 0.0065 0.0143 0.0785 -0.0653 -0.0154 -0.0819 0.0667 0.0019
40 -0.0086 -0.0096 0.0103 -0.0267 -0.0023 0.0021 0.0019 0.2561
41 0.0113 0.0079 0.0145 -0.0025 -0.0012 -0.0039 -0.0026 -0.0214
42 -0.1110 -0.0129 0.0015 -0.0465 0.0011 0.0018 0.0015 0.0571
43 -0.0037 -0.0005 -0.0004 -0.0016 0.0002 0.0013 -0.0004 -0.0840
44 0.0322 -0.0046 -0.0016 -0.0093 0.0020 0.0019 0.0012 0.0373
45 -0.0018 -0.0031 0.0031 -0.0029 -0.0004 0.0017 -0.0014 -0.0127
46 -0.0131 0.0033 -0.0017 0.0016 0.0002 -0.0002 -0.0003 -0.0797
47 -0.0173 0.0004 0.0013 0.0053 0.0013 0.0004 -0.0000 -0.0052
48 -0.0568 0.0045 0.0084 0.0011 0.0013 -0.0003 0.0000 -0.0256
49 0.0011 0.0011 -0.0023 -0.0007 0.0014 -0.0016 0.0001 -0.0001
50 -0.0019 -0.0040 -0.0043 0.0010 -0.0008 0.0003 0.0018 0.0005
51 -0.0016 -0.0005 0.0012 0.0041 -0.0012 0.0010 0.0002 0.0004
52 -0.0007 -0.0002 -0.0005 0.0004 0.0001 -0.0001 -0.0000 0.0002
53 0.0018 0.0003 0.0003 -0.0002 -0.0001 -0.0003 0.0001 -0.0003
54 -0.0049 0.0004 0.0002 0.0008 -0.0001 0.0001 0.0001 0.0016
55 0.0005 -0.0013 -0.0004 -0.0002 0.0001 -0.0001 -0.0001 0.0004
56 -0.0003 0.0000 -0.0001 0.0002 0.0001 0.0004 -0.0001 0.0001
57 -0.0000 0.0002 0.0008 -0.0008 -0.0001 0.0001 -0.0000 0.0000
58 0.0006 -0.0001 0.0001 -0.0002 0.0001 -0.0000 -0.0000 -0.0001
59 -0.0002 -0.0007 -0.0003 -0.0005 -0.0001 0.0001 -0.0000 0.0000
60 -0.0003 -0.0008 -0.0004 -0.0005 -0.0001 0.0001 -0.0000 -0.0000
61 -0.0002 0.0003 0.0000 0.0003 0.0001 -0.0000 0.0000 0.0002
62 -0.0002 0.0000 0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0001
63 -0.0000 0.0001 -0.0001 0.0002 -0.0000 -0.0000 -0.0000 -0.0002
64 0.0002 0.0002 0.0006 0.0003 0.0000 0.0001 0.0001 0.0002
65 0.0008 -0.0001 -0.0002 -0.0003 -0.0000 -0.0000 0.0000 -0.0002
66 0.0001 -0.0001 -0.0003 -0.0001 0.0000 -0.0000 -0.0000 0.0001
41 42 43 44 45 46 47 48
1 -0.0010 0.0025 0.0000 0.0008 -0.0008 -0.0000 -0.0003 -0.0015
2 -0.0011 -0.0001 0.0001 0.0011 0.0000 -0.0000 0.0002 0.0004
3 -0.0011 0.0023 -0.0002 0.0001 -0.0008 -0.0005 -0.0004 -0.0023
4 0.0030 -0.0061 -0.0002 -0.0026 0.0015 -0.0000 0.0001 0.0020
5 0.0075 -0.0020 -0.0003 -0.0048 0.0008 0.0008 -0.0009 0.0013
6 0.0002 -0.0040 0.0005 0.0002 0.0011 0.0009 0.0004 0.0022
7 -0.0018 0.0019 -0.0001 0.0014 -0.0008 -0.0001 0.0002 -0.0008
8 -0.0046 0.0020 0.0001 0.0031 -0.0009 -0.0004 0.0008 -0.0006
9 0.0010 0.0004 -0.0002 -0.0005 -0.0002 0.0000 -0.0003 -0.0004
10 -0.0079 0.0000 0.0004 0.0010 0.0004 -0.0014 0.0005 -0.0031
11 -0.0006 -0.0100 0.0005 -0.0029 0.0003 0.0011 0.0028 0.0004
12 -0.0087 0.0109 0.0011 0.0060 -0.0001 -0.0009 -0.0010 -0.0036
13 -0.0005 0.0039 0.0002 0.0016 0.0002 0.0000 -0.0014 -0.0013
14 -0.0029 0.0030 0.0006 0.0023 0.0012 -0.0007 -0.0011 -0.0011
15 0.0001 0.0038 -0.0003 0.0011 -0.0012 -0.0002 -0.0008 -0.0010
16 -0.0048 0.0032 -0.0010 0.0017 -0.0007 -0.0009 -0.0007 -0.0019
17 -0.0024 0.0009 0.0020 -0.0018 0.0008 0.0014 0.0008 0.0007
18 0.0013 0.0004 0.0011 -0.0004 -0.0000 0.0017 0.0009 0.0016
19 0.0007 -0.0032 0.0007 -0.0016 0.0015 0.0002 -0.0000 0.0018
20 0.0002 -0.0013 -0.0003 0.0003 -0.0002 0.0001 0.0003 0.0005
21 -0.0007 0.0017 -0.0000 0.0005 -0.0005 -0.0002 0.0003 -0.0010
22 0.0066 0.0124 0.0013 0.0033 -0.0058 -0.0024 -0.0041 -0.0055
23 -0.0124 0.0363 -0.0002 0.0098 -0.0041 -0.0030 -0.0072 -0.0088
24 0.0358 -0.0037 -0.0055 0.0007 -0.0058 -0.0046 -0.0043 -0.0050
25 0.0027 -0.0079 0.0005 -0.0010 0.0012 0.0022 0.0026 0.0058
26 0.0042 -0.0087 0.0009 -0.0020 0.0014 -0.0034 -0.0025 0.0062
27 -0.0045 -0.0182 -0.0002 0.0007 0.0033 0.0061 0.0097 0.0061
28 0.0001 -0.0046 0.0002 0.0006 0.0011 -0.0015 0.0021 0.0031
29 -0.0038 0.0012 -0.0007 0.0009 -0.0006 0.0015 -0.0019 -0.0010
30 -0.0002 0.0055 -0.0004 0.0000 -0.0010 0.0006 -0.0008 -0.0028
31 -0.0096 -0.0122 0.0182 0.0073 -0.0049 0.0198 -0.0014 -0.0116
32 -0.0996 0.0069 0.0099 -0.0485 0.0440 -0.0002 0.0155 -0.0285
33 0.0113 -0.1110 -0.0037 0.0322 -0.0018 -0.0131 -0.0173 -0.0568
34 0.0079 -0.0129 -0.0005 -0.0046 -0.0031 0.0033 0.0004 0.0045
35 0.0145 0.0015 -0.0004 -0.0016 0.0031 -0.0017 0.0013 0.0084
36 -0.0025 -0.0465 -0.0016 -0.0093 -0.0029 0.0016 0.0053 0.0011
37 -0.0012 0.0011 0.0002 0.0020 -0.0004 0.0002 0.0013 0.0013
38 -0.0039 0.0018 0.0013 0.0019 0.0017 -0.0002 0.0004 -0.0003
39 -0.0026 0.0015 -0.0004 0.0012 -0.0014 -0.0003 -0.0000 0.0000
40 -0.0214 0.0571 -0.0840 0.0373 -0.0127 -0.0797 -0.0052 -0.0256
41 0.8099 0.0831 0.0400 -0.4666 0.0531 -0.0129 -0.2381 -0.1667
42 0.0831 0.6763 -0.0162 0.0480 -0.1378 -0.0233 -0.1611 -0.3776
43 0.0400 -0.0162 0.0373 -0.0548 0.0183 0.0267 0.0016 0.0074
44 -0.4666 0.0480 -0.0548 0.6015 -0.0267 0.0091 -0.0933 -0.0545
45 0.0531 -0.1378 0.0183 -0.0267 0.1273 0.0057 -0.0748 0.0211
46 -0.0129 -0.0233 0.0267 0.0091 0.0057 0.0331 0.0075 0.0278
47 -0.2381 -0.1611 0.0016 -0.0933 -0.0748 0.0075 0.3241 0.2417
48 -0.1667 -0.3776 0.0074 -0.0545 0.0211 0.0278 0.2417 0.4185
49 0.0032 0.0007 0.0001 -0.0018 0.0002 -0.0002 -0.0009 -0.0013
50 -0.0001 0.0011 0.0001 0.0000 0.0001 -0.0001 -0.0003 -0.0004
51 -0.0012 0.0005 -0.0001 0.0010 -0.0001 -0.0001 -0.0002 -0.0003
52 0.0001 -0.0001 0.0000 -0.0001 0.0002 -0.0000 -0.0000 0.0001
53 -0.0003 -0.0011 0.0001 -0.0005 0.0005 0.0001 0.0003 0.0006
54 0.0007 0.0002 -0.0004 0.0005 -0.0006 -0.0004 -0.0002 -0.0006
55 -0.0006 0.0011 -0.0002 0.0006 -0.0003 -0.0001 -0.0001 -0.0005
56 0.0003 -0.0007 0.0000 -0.0002 0.0002 0.0000 -0.0001 0.0002
57 0.0003 -0.0005 -0.0001 -0.0001 0.0001 0.0001 -0.0000 0.0002
58 0.0003 0.0001 -0.0000 -0.0001 0.0000 0.0003 -0.0003 0.0001
59 0.0002 -0.0011 -0.0001 -0.0001 0.0003 0.0003 0.0000 0.0007
60 -0.0001 -0.0008 0.0001 0.0000 0.0002 -0.0002 0.0004 0.0003
61 -0.0002 0.0013 -0.0001 -0.0001 -0.0003 0.0001 -0.0009 -0.0006
62 0.0010 0.0005 0.0000 -0.0007 -0.0001 0.0001 -0.0006 -0.0006
63 -0.0005 -0.0014 0.0000 0.0004 0.0003 -0.0000 0.0008 0.0009
64 0.0007 0.0026 -0.0000 -0.0009 -0.0006 0.0002 -0.0018 -0.0018
65 -0.0015 -0.0023 -0.0000 0.0006 0.0005 0.0006 -0.0012 0.0012
66 -0.0005 -0.0001 0.0002 0.0002 0.0000 -0.0008 0.0016 -0.0001
49 50 51 52 53 54 55 56
1 -0.0022 -0.0009 -0.0016 -0.0001 -0.0003 -0.0000 0.0003 -0.0001
2 -0.0017 0.0013 -0.0038 -0.0000 0.0002 0.0000 0.0002 -0.0003
3 -0.0009 -0.0020 0.0009 -0.0003 -0.0005 -0.0001 0.0003 0.0001
4 -0.0007 0.0036 -0.0001 -0.0008 0.0004 -0.0008 -0.0007 0.0007
5 0.0027 -0.0021 -0.0002 -0.0011 -0.0005 -0.0004 -0.0008 0.0008
6 0.0010 0.0021 -0.0050 0.0009 0.0008 0.0007 -0.0005 -0.0001
7 -0.0001 -0.0000 0.0004 -0.0005 -0.0004 0.0001 0.0001 -0.0001
8 -0.0001 0.0013 0.0003 -0.0002 -0.0003 -0.0001 0.0002 -0.0002
9 0.0001 -0.0008 0.0006 -0.0003 -0.0001 -0.0003 0.0001 -0.0000
10 0.0050 0.0132 -0.0020 -0.0006 -0.0005 -0.0023 -0.0001 -0.0001
11 -0.0067 -0.0069 0.0053 -0.0004 0.0012 -0.0003 -0.0018 0.0004
12 0.0099 0.0212 -0.0052 -0.0055 -0.0027 -0.0015 0.0010 0.0006
13 -0.0873 0.0462 -0.1016 -0.0069 -0.0046 -0.0015 0.0017 -0.0010
14 0.0498 -0.1192 0.1233 -0.0281 -0.0073 -0.0158 0.0006 0.0016
15 -0.1027 0.1203 -0.2156 0.0028 0.0018 0.0045 -0.0022 0.0005
16 -0.0013 -0.0078 -0.0042 -0.0401 -0.0221 -0.0058 -0.0011 -0.0026
17 0.0113 0.0091 0.0059 -0.0250 -0.2994 0.0250 0.0369 -0.0141
18 -0.0165 -0.0109 -0.0068 -0.0045 0.0243 -0.0498 0.0030 0.0005
19 -0.0020 0.0006 0.0008 -0.0106 0.0092 0.0074 -0.0347 -0.0185
20 0.0001 -0.0002 -0.0001 0.0324 -0.0177 -0.0187 -0.0560 -0.5089
21 0.0010 -0.0001 -0.0002 0.0078 -0.0055 -0.0020 0.0124 -0.0417
22 0.0002 -0.0041 -0.0044 0.0012 -0.0040 0.0053 0.0015 -0.0009
23 -0.0020 0.0004 -0.0005 -0.0011 -0.0093 0.0335 -0.0019 0.0012
24 -0.0021 0.0010 0.0029 0.0011 0.0034 -0.0071 0.0012 -0.0002
25 -0.0017 0.0014 0.0013 -0.0009 -0.0004 0.0012 -0.0005 0.0005
26 0.0007 -0.0010 -0.0011 0.0017 0.0022 -0.0005 -0.0007 0.0003
27 -0.0017 -0.0005 -0.0007 0.0008 -0.0015 0.0035 -0.0007 0.0005
28 -0.0002 -0.0003 -0.0003 0.0006 0.0005 0.0002 -0.0003 0.0001
29 0.0001 0.0003 0.0002 -0.0003 0.0000 0.0000 0.0003 -0.0002
30 0.0005 -0.0005 -0.0006 0.0002 0.0005 -0.0009 -0.0000 0.0000
31 -0.0013 0.0007 0.0008 0.0016 0.0017 -0.0032 0.0007 -0.0005
32 -0.0013 0.0004 0.0002 0.0002 0.0008 -0.0003 0.0012 0.0000
33 0.0011 -0.0019 -0.0016 -0.0007 0.0018 -0.0049 0.0005 -0.0003
34 0.0011 -0.0040 -0.0005 -0.0002 0.0003 0.0004 -0.0013 0.0000
35 -0.0023 -0.0043 0.0012 -0.0005 0.0003 0.0002 -0.0004 -0.0001
36 -0.0007 0.0010 0.0041 0.0004 -0.0002 0.0008 -0.0002 0.0002
37 0.0014 -0.0008 -0.0012 0.0001 -0.0001 -0.0001 0.0001 0.0001
38 -0.0016 0.0003 0.0010 -0.0001 -0.0003 0.0001 -0.0001 0.0004
39 0.0001 0.0018 0.0002 -0.0000 0.0001 0.0001 -0.0001 -0.0001
40 -0.0001 0.0005 0.0004 0.0002 -0.0003 0.0016 0.0004 0.0001
41 0.0032 -0.0001 -0.0012 0.0001 -0.0003 0.0007 -0.0006 0.0003
42 0.0007 0.0011 0.0005 -0.0001 -0.0011 0.0002 0.0011 -0.0007
43 0.0001 0.0001 -0.0001 0.0000 0.0001 -0.0004 -0.0002 0.0000
44 -0.0018 0.0000 0.0010 -0.0001 -0.0005 0.0005 0.0006 -0.0002
45 0.0002 0.0001 -0.0001 0.0002 0.0005 -0.0006 -0.0003 0.0002
46 -0.0002 -0.0001 -0.0001 -0.0000 0.0001 -0.0004 -0.0001 0.0000
47 -0.0009 -0.0003 -0.0002 -0.0000 0.0003 -0.0002 -0.0001 -0.0001
48 -0.0013 -0.0004 -0.0003 0.0001 0.0006 -0.0006 -0.0005 0.0002
49 0.0894 -0.0496 0.1107 -0.0001 -0.0002 0.0012 -0.0001 0.0002
50 -0.0496 0.1208 -0.1312 0.0014 0.0009 -0.0003 0.0001 -0.0002
51 0.1107 -0.1312 0.2268 0.0013 0.0000 0.0001 0.0001 -0.0001
52 -0.0001 0.0014 0.0013 0.0624 0.0179 -0.0066 -0.0050 0.0027
53 -0.0002 0.0009 0.0000 0.0179 0.3280 -0.0214 0.0031 0.0015
54 0.0012 -0.0003 0.0001 -0.0066 -0.0214 0.0586 0.0033 -0.0017
55 -0.0001 0.0001 0.0001 -0.0050 0.0031 0.0033 0.0393 0.0194
56 0.0002 -0.0002 -0.0001 0.0027 0.0015 -0.0017 0.0194 0.5177
57 -0.0002 0.0002 0.0000 0.0025 -0.0011 -0.0007 -0.0183 0.0420
58 -0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 -0.0000 0.0000
59 0.0001 -0.0001 -0.0001 0.0002 0.0001 -0.0001 -0.0001 0.0000
60 0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0001 -0.0001 0.0000
61 0.0001 -0.0001 -0.0001 -0.0001 -0.0002 0.0003 0.0001 -0.0000
62 0.0000 -0.0000 -0.0001 0.0003 0.0002 -0.0004 -0.0000 0.0000
63 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000
64 -0.0000 0.0000 0.0001 -0.0001 -0.0001 -0.0001 0.0001 -0.0000
65 -0.0001 0.0000 -0.0001 -0.0000 0.0001 0.0001 -0.0000 0.0000
66 0.0000 -0.0001 -0.0000 -0.0000 -0.0001 0.0002 0.0000 0.0000
57 58 59 60 61 62 63 64
1 -0.0002 -0.0000 -0.0001 -0.0001 0.0001 -0.0001 0.0001 0.0001
2 0.0002 -0.0000 0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0000
3 -0.0006 -0.0000 -0.0002 -0.0002 0.0001 -0.0001 0.0001 0.0000
4 0.0007 0.0001 0.0005 0.0004 -0.0004 0.0004 -0.0001 -0.0003
5 0.0002 0.0001 0.0001 0.0001 -0.0001 0.0000 -0.0000 -0.0001
6 0.0010 0.0001 0.0003 0.0003 -0.0003 0.0003 -0.0001 -0.0002
7 -0.0003 -0.0000 -0.0002 -0.0002 0.0002 -0.0001 0.0000 0.0001
8 -0.0004 -0.0000 -0.0003 -0.0002 0.0002 -0.0002 0.0000 0.0002
9 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
10 -0.0001 -0.0001 -0.0002 -0.0001 0.0002 -0.0002 0.0001 0.0002
11 -0.0016 -0.0001 -0.0007 -0.0006 0.0006 -0.0006 0.0002 0.0003
12 0.0013 -0.0000 0.0004 0.0003 -0.0002 0.0000 -0.0001 -0.0002
13 0.0007 0.0003 0.0001 0.0003 -0.0004 -0.0002 -0.0001 -0.0001
14 0.0028 -0.0000 0.0009 0.0006 -0.0008 0.0008 -0.0000 -0.0004
15 0.0000 0.0001 0.0001 0.0000 0.0001 0.0003 0.0003 0.0001
16 0.0000 0.0001 -0.0008 -0.0010 0.0008 -0.0000 0.0008 0.0003
17 -0.0205 0.0002 -0.0008 -0.0005 0.0012 -0.0007 0.0005 0.0006
18 -0.0031 0.0003 -0.0000 0.0002 0.0005 -0.0007 0.0007 0.0001
19 0.0159 0.0002 0.0007 0.0006 -0.0004 0.0001 -0.0001 -0.0001
20 -0.0221 0.0000 0.0001 0.0000 -0.0002 0.0001 -0.0000 -0.0001
21 -0.0134 -0.0001 -0.0003 -0.0002 0.0001 -0.0001 -0.0000 0.0001
22 -0.0011 0.0001 0.0034 0.0027 -0.0015 0.0028 0.0016 -0.0010
23 -0.0022 0.0016 -0.0018 -0.0023 -0.0034 0.0036 -0.0005 -0.0021
24 0.0006 0.0013 -0.0010 -0.0002 -0.0023 0.0050 0.0031 -0.0035
25 -0.0003 0.0124 -0.0125 -0.0084 -0.0127 0.0196 0.0114 -0.0173
26 -0.0002 0.0145 -0.0200 -0.0152 0.0223 -0.0261 -0.0162 0.0045
27 -0.0006 0.0147 -0.0206 -0.0135 -0.0024 0.0007 0.0121 0.0197
28 0.0000 -0.1678 -0.0836 -0.0926 -0.0945 0.0570 -0.0742 -0.1630
29 -0.0001 -0.0923 -0.1114 -0.0685 0.0595 -0.1343 0.1011 -0.0826
30 -0.0000 -0.1005 -0.0666 -0.1274 -0.0713 0.0991 -0.1654 0.0946
31 0.0004 0.0003 0.0004 0.0007 0.0001 -0.0008 -0.0007 0.0005
32 0.0015 0.0006 0.0003 0.0004 0.0005 -0.0009 -0.0001 0.0001
33 -0.0000 0.0006 -0.0002 -0.0003 -0.0002 -0.0002 -0.0000 0.0002
34 0.0002 -0.0001 -0.0007 -0.0008 0.0003 0.0000 0.0001 0.0002
35 0.0008 0.0001 -0.0003 -0.0004 0.0000 0.0001 -0.0001 0.0006
36 -0.0008 -0.0002 -0.0005 -0.0005 0.0003 -0.0001 0.0002 0.0003
37 -0.0001 0.0001 -0.0001 -0.0001 0.0001 -0.0001 -0.0000 0.0000
38 0.0001 -0.0000 0.0001 0.0001 -0.0000 0.0000 -0.0000 0.0001
39 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001
40 0.0000 -0.0001 0.0000 -0.0000 0.0002 0.0001 -0.0002 0.0002
41 0.0003 0.0003 0.0002 -0.0001 -0.0002 0.0010 -0.0005 0.0007
42 -0.0005 0.0001 -0.0011 -0.0008 0.0013 0.0005 -0.0014 0.0026
43 -0.0001 -0.0000 -0.0001 0.0001 -0.0001 0.0000 0.0000 -0.0000
44 -0.0001 -0.0001 -0.0001 0.0000 -0.0001 -0.0007 0.0004 -0.0009
45 0.0001 0.0000 0.0003 0.0002 -0.0003 -0.0001 0.0003 -0.0006
46 0.0001 0.0003 0.0003 -0.0002 0.0001 0.0001 -0.0000 0.0002
47 -0.0000 -0.0003 0.0000 0.0004 -0.0009 -0.0006 0.0008 -0.0018
48 0.0002 0.0001 0.0007 0.0003 -0.0006 -0.0006 0.0009 -0.0018
49 -0.0002 -0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0000
50 0.0002 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 0.0000
51 0.0000 0.0001 -0.0001 -0.0000 -0.0001 -0.0001 0.0000 0.0001
52 0.0025 -0.0001 0.0002 -0.0000 -0.0001 0.0003 0.0000 -0.0001
53 -0.0011 0.0000 0.0001 0.0002 -0.0002 0.0002 0.0000 -0.0001
54 -0.0007 0.0000 -0.0001 0.0001 0.0003 -0.0004 -0.0003 -0.0001
55 -0.0183 -0.0000 -0.0001 -0.0001 0.0001 -0.0000 0.0000 0.0001
56 0.0420 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
57 0.0167 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000
58 0.0000 0.1750 0.0914 0.1025 -0.0081 -0.0070 -0.0062 -0.0125
59 0.0000 0.0914 0.1275 0.0866 0.0122 0.0121 0.0106 -0.0108
60 -0.0000 0.1025 0.0866 0.1398 -0.0148 -0.0100 -0.0110 0.0113
61 -0.0000 -0.0081 0.0122 -0.0148 0.1043 -0.0781 0.0765 0.0116
62 0.0000 -0.0070 0.0121 -0.0100 -0.0781 0.1531 -0.1059 0.0062
63 0.0001 -0.0062 0.0106 -0.0110 0.0765 -0.1059 0.1720 -0.0092
64 -0.0000 -0.0125 -0.0108 0.0113 0.0116 0.0062 -0.0092 0.1808
65 -0.0000 -0.0089 -0.0061 0.0092 -0.0123 -0.0073 0.0097 0.0857
66 -0.0000 -0.0129 -0.0081 0.0130 0.0134 0.0125 -0.0113 -0.1137
65 66
1 0.0001 -0.0000
2 -0.0001 -0.0000
3 0.0001 0.0000
4 -0.0001 0.0000
5 0.0002 -0.0000
6 -0.0003 0.0001
7 -0.0000 -0.0000
8 -0.0002 0.0000
9 0.0001 -0.0000
10 -0.0000 -0.0000
11 -0.0003 0.0000
12 0.0002 -0.0001
13 0.0001 -0.0002
14 0.0002 0.0001
15 -0.0001 -0.0001
16 -0.0004 -0.0001
17 -0.0006 0.0002
18 -0.0002 -0.0004
19 -0.0002 -0.0003
20 0.0001 -0.0002
21 0.0001 0.0001
22 0.0034 0.0022
23 0.0045 0.0036
24 0.0015 0.0021
25 0.0230 0.0182
26 0.0037 -0.0054
27 -0.0213 -0.0145
28 -0.0903 0.0945
29 -0.1077 0.0699
30 0.0741 -0.1349
31 0.0000 -0.0004
32 -0.0001 -0.0005
33 0.0008 0.0001
34 -0.0001 -0.0001
35 -0.0002 -0.0003
36 -0.0003 -0.0001
37 -0.0000 0.0000
38 -0.0000 -0.0000
39 0.0000 -0.0000
40 -0.0002 0.0001
41 -0.0015 -0.0005
42 -0.0023 -0.0001
43 -0.0000 0.0002
44 0.0006 0.0002
45 0.0005 0.0000
46 0.0006 -0.0008
47 -0.0012 0.0016
48 0.0012 -0.0001
49 -0.0001 0.0000
50 0.0000 -0.0001
51 -0.0001 -0.0000
52 -0.0000 -0.0000
53 0.0001 -0.0001
54 0.0001 0.0002
55 -0.0000 0.0000
56 0.0000 0.0000
57 -0.0000 -0.0000
58 -0.0089 -0.0129
59 -0.0061 -0.0081
60 0.0092 0.0130
61 -0.0123 0.0134
62 -0.0073 0.0125
63 0.0097 -0.0113
64 0.0857 -0.1137
65 0.1157 -0.0730
66 -0.0730 0.1460
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.6408 [ -3.0781]
d_dipole_x/ = 0.0620 [ 0.2976]
d_dipole_x/ = -0.5120 [ -2.4591]
d_dipole_x/ = 1.3166 [ 6.3239]
d_dipole_x/ = 0.5932 [ 2.8492]
d_dipole_x/ = 0.8441 [ 4.0545]
d_dipole_x/ = -0.7138 [ -3.4286]
d_dipole_x/ = -0.5634 [ -2.7059]
d_dipole_x/ = -0.0739 [ -0.3548]
d_dipole_x/ = -0.3901 [ -1.8737]
d_dipole_x/ = -0.1712 [ -0.8223]
d_dipole_x/ = -0.3962 [ -1.9029]
d_dipole_x/ = -0.3174 [ -1.5246]
d_dipole_x/ = 0.2753 [ 1.3222]
d_dipole_x/ = -0.0061 [ -0.0292]
d_dipole_x/ = 1.1219 [ 5.3888]
d_dipole_x/ = -0.0860 [ -0.4130]
d_dipole_x/ = -0.8121 [ -3.9008]
d_dipole_x/ = -1.2160 [ -5.8408]
d_dipole_x/ = 0.1903 [ 0.9138]
d_dipole_x/ = 0.5730 [ 2.7522]
d_dipole_x/ = 0.1366 [ 0.6563]
d_dipole_x/ = 0.1516 [ 0.7284]
d_dipole_x/ = 0.5195 [ 2.4955]
d_dipole_x/ = -0.6212 [ -2.9836]
d_dipole_x/ = -0.1637 [ -0.7863]
d_dipole_x/ = -0.2903 [ -1.3945]
d_dipole_x/ = 0.2983 [ 1.4326]
d_dipole_x/ = -0.0102 [ -0.0489]
d_dipole_x/ = 0.0206 [ 0.0989]
d_dipole_x/ = 0.0960 [ 0.4610]
d_dipole_x/ = 0.2118 [ 1.0174]
d_dipole_x/ = 0.0088 [ 0.0425]
d_dipole_x/ = -0.2133 [ -1.0247]
d_dipole_x/ = -0.1609 [ -0.7728]
d_dipole_x/ = 0.1486 [ 0.7136]
d_dipole_x/ = 0.1579 [ 0.7583]
d_dipole_x/ = -0.0557 [ -0.2674]
d_dipole_x/ = -0.0307 [ -0.1474]
d_dipole_x/ = 0.2740 [ 1.3161]
d_dipole_x/ = -0.2866 [ -1.3766]
d_dipole_x/ = 0.2758 [ 1.3249]
d_dipole_x/ = -0.2773 [ -1.3322]
d_dipole_x/ = 0.2233 [ 1.0724]
d_dipole_x/ = -0.0995 [ -0.4779]
d_dipole_x/ = -0.2430 [ -1.1674]
d_dipole_x/ = 0.0164 [ 0.0789]
d_dipole_x/ = -0.0966 [ -0.4640]
d_dipole_x/ = 0.0725 [ 0.3483]
d_dipole_x/ = 0.0020 [ 0.0094]
d_dipole_x/ = -0.0461 [ -0.2215]
d_dipole_x/ = -0.0204 [ -0.0978]
d_dipole_x/ = -0.0485 [ -0.2327]
d_dipole_x/ = 0.0585 [ 0.2811]
d_dipole_x/ = 0.2400 [ 1.1528]
d_dipole_x/ = -0.0285 [ -0.1368]
d_dipole_x/ = -0.0164 [ -0.0787]
d_dipole_x/ = -0.0385 [ -0.1848]
d_dipole_x/ = -0.0710 [ -0.3408]
d_dipole_x/ = -0.0861 [ -0.4137]
d_dipole_x/ = 0.0134 [ 0.0641]
d_dipole_x/ = 0.0447 [ 0.2146]
d_dipole_x/ = -0.0744 [ -0.3572]
d_dipole_x/ = -0.0296 [ -0.1420]
d_dipole_x/ = -0.0763 [ -0.3666]
d_dipole_x/ = 0.0530 [ 0.2544]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0090 [ -0.0430]
d_dipole_y/ = -0.5177 [ -2.4868]
d_dipole_y/ = 0.1727 [ 0.8293]
d_dipole_y/ = 0.5959 [ 2.8624]
d_dipole_y/ = 1.3787 [ 6.6222]
d_dipole_y/ = -0.1487 [ -0.7140]
d_dipole_y/ = -0.4622 [ -2.2201]
d_dipole_y/ = -1.0842 [ -5.2076]
d_dipole_y/ = 0.0838 [ 0.4027]
d_dipole_y/ = -0.1363 [ -0.6545]
d_dipole_y/ = 0.0707 [ 0.3394]
d_dipole_y/ = -0.3272 [ -1.5718]
d_dipole_y/ = 0.0306 [ 0.1470]
d_dipole_y/ = -0.1634 [ -0.7849]
d_dipole_y/ = -0.1747 [ -0.8392]
d_dipole_y/ = 0.1144 [ 0.5494]
d_dipole_y/ = 0.2756 [ 1.3238]
d_dipole_y/ = -0.2334 [ -1.1211]
d_dipole_y/ = -0.1170 [ -0.5621]
d_dipole_y/ = -0.3148 [ -1.5121]
d_dipole_y/ = 0.0827 [ 0.3972]
d_dipole_y/ = 0.5976 [ 2.8704]
d_dipole_y/ = 0.4148 [ 1.9926]
d_dipole_y/ = 0.5242 [ 2.5177]
d_dipole_y/ = -0.2959 [ -1.4212]
d_dipole_y/ = -0.8275 [ -3.9748]
d_dipole_y/ = -0.6153 [ -2.9554]
d_dipole_y/ = -0.2627 [ -1.2616]
d_dipole_y/ = 0.6520 [ 3.1316]
d_dipole_y/ = 0.2765 [ 1.3280]
d_dipole_y/ = 0.1434 [ 0.6889]
d_dipole_y/ = 0.0074 [ 0.0356]
d_dipole_y/ = 0.2684 [ 1.2894]
d_dipole_y/ = -0.1040 [ -0.4995]
d_dipole_y/ = -0.4798 [ -2.3046]
d_dipole_y/ = 0.0245 [ 0.1178]
d_dipole_y/ = -0.0205 [ -0.0985]
d_dipole_y/ = 0.0587 [ 0.2819]
d_dipole_y/ = 0.0127 [ 0.0611]
d_dipole_y/ = -0.2176 [ -1.0454]
d_dipole_y/ = 1.6926 [ 8.1300]
d_dipole_y/ = -0.1315 [ -0.6316]
d_dipole_y/ = 0.1232 [ 0.5920]
d_dipole_y/ = -1.2327 [ -5.9209]
d_dipole_y/ = 0.2504 [ 1.2027]
d_dipole_y/ = 0.0907 [ 0.4358]
d_dipole_y/ = -0.6461 [ -3.1036]
d_dipole_y/ = -0.2791 [ -1.3407]
d_dipole_y/ = -0.0691 [ -0.3321]
d_dipole_y/ = 0.0785 [ 0.3768]
d_dipole_y/ = 0.1246 [ 0.5986]
d_dipole_y/ = -0.0471 [ -0.2264]
d_dipole_y/ = -0.1857 [ -0.8918]
d_dipole_y/ = 0.0454 [ 0.2179]
d_dipole_y/ = -0.0687 [ -0.3299]
d_dipole_y/ = 0.0751 [ 0.3608]
d_dipole_y/ = 0.0287 [ 0.1379]
d_dipole_y/ = -0.1152 [ -0.5534]
d_dipole_y/ = -0.0745 [ -0.3581]
d_dipole_y/ = -0.1469 [ -0.7055]
d_dipole_y/ = 0.1295 [ 0.6219]
d_dipole_y/ = -0.1031 [ -0.4952]
d_dipole_y/ = 0.1359 [ 0.6530]
d_dipole_y/ = 0.0278 [ 0.1336]
d_dipole_y/ = 0.0339 [ 0.1628]
d_dipole_y/ = -0.0304 [ -0.1460]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.5049 [ -2.4251]
d_dipole_z/ = 0.2974 [ 1.4286]
d_dipole_z/ = -1.0695 [ -5.1368]
d_dipole_z/ = 1.0714 [ 5.1460]
d_dipole_z/ = -0.1272 [ -0.6109]
d_dipole_z/ = 1.4456 [ 6.9434]
d_dipole_z/ = -0.2806 [ -1.3479]
d_dipole_z/ = -0.1515 [ -0.7276]
d_dipole_z/ = -0.4100 [ -1.9694]
d_dipole_z/ = -0.4101 [ -1.9698]
d_dipole_z/ = -0.5541 [ -2.6616]
d_dipole_z/ = -0.1053 [ -0.5060]
d_dipole_z/ = 0.3439 [ 1.6520]
d_dipole_z/ = 0.4917 [ 2.3617]
d_dipole_z/ = -0.1958 [ -0.9403]
d_dipole_z/ = -0.8174 [ -3.9264]
d_dipole_z/ = 0.0478 [ 0.2297]
d_dipole_z/ = 0.1118 [ 0.5370]
d_dipole_z/ = 0.6347 [ 3.0485]
d_dipole_z/ = -0.0956 [ -0.4592]
d_dipole_z/ = -0.5362 [ -2.5755]
d_dipole_z/ = 0.4110 [ 1.9742]
d_dipole_z/ = -0.0225 [ -0.1080]
d_dipole_z/ = 0.4195 [ 2.0151]
d_dipole_z/ = -0.2410 [ -1.1573]
d_dipole_z/ = -0.4939 [ -2.3721]
d_dipole_z/ = -0.8901 [ -4.2755]
d_dipole_z/ = -0.1622 [ -0.7792]
d_dipole_z/ = 0.2770 [ 1.3306]
d_dipole_z/ = 0.4923 [ 2.3647]
d_dipole_z/ = -0.0654 [ -0.3143]
d_dipole_z/ = 0.2315 [ 1.1119]
d_dipole_z/ = -0.4499 [ -2.1609]
d_dipole_z/ = -0.0148 [ -0.0710]
d_dipole_z/ = 0.1888 [ 0.9070]
d_dipole_z/ = -0.1528 [ -0.7338]
d_dipole_z/ = -0.0144 [ -0.0691]
d_dipole_z/ = 0.0161 [ 0.0774]
d_dipole_z/ = 0.0904 [ 0.4342]
d_dipole_z/ = 0.2965 [ 1.4240]
d_dipole_z/ = -0.0876 [ -0.4210]
d_dipole_z/ = 1.9026 [ 9.1383]
d_dipole_z/ = -0.0362 [ -0.1739]
d_dipole_z/ = 0.3233 [ 1.5529]
d_dipole_z/ = -0.6384 [ -3.0664]
d_dipole_z/ = -0.1418 [ -0.6811]
d_dipole_z/ = -0.3114 [ -1.4959]
d_dipole_z/ = -1.1931 [ -5.7306]
d_dipole_z/ = -0.0641 [ -0.3080]
d_dipole_z/ = 0.0702 [ 0.3371]
d_dipole_z/ = 0.0426 [ 0.2048]
d_dipole_z/ = 0.0498 [ 0.2391]
d_dipole_z/ = 0.0198 [ 0.0951]
d_dipole_z/ = 0.0459 [ 0.2203]
d_dipole_z/ = -0.0552 [ -0.2651]
d_dipole_z/ = 0.0211 [ 0.1015]
d_dipole_z/ = 0.2061 [ 0.9898]
d_dipole_z/ = -0.1149 [ -0.5520]
d_dipole_z/ = -0.1401 [ -0.6727]
d_dipole_z/ = -0.0720 [ -0.3458]
d_dipole_z/ = 0.0062 [ 0.0296]
d_dipole_z/ = 0.0033 [ 0.0157]
d_dipole_z/ = -0.0457 [ -0.2196]
d_dipole_z/ = 0.1124 [ 0.5399]
d_dipole_z/ = 0.0572 [ 0.2745]
d_dipole_z/ = -0.0363 [ -0.1745]
triangle hessian written to
/dtemp/bylaska/SNWC/tntjob_55388/dft-b3lyp-C7H7N2O6-55388.hess
derivative dipole written to
/dtemp/bylaska/SNWC/tntjob_55388/dft-b3lyp-C7H7N2O6-55388.fd_ddipole
Deleting state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_55388/dft-b3lyp-C7H7N2O6-55388.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 4.3643405D+00 7.0033422D-01 5.7280146D+00 1.5994910D+01
N 2 3.5601886D+00 1.8476770D+00 3.8656851D+00 1.4003070D+01
O 3 4.3752737D+00 3.9365290D+00 3.2290102D+00 1.5994910D+01
C 4 1.5563183D+00 6.7731247D-01 2.3511359D+00 1.2000000D+01
C 5 5.8602825D-01 -1.6269856D+00 3.1164176D+00 1.2000000D+01
C 6 -1.7251327D+00 -2.5975323D+00 1.8951122D+00 1.2000000D+01
O 7 -4.1092658D+00 -1.8120557D+00 3.2348457D+00 1.5994910D+01
C 8 -1.7365959D+00 -1.8520421D+00 -8.0902412D-01 1.2000000D+01
O 9 -3.0904199D+00 -3.3708858D+00 -2.4388456D+00 1.5994910D+01
C 10 -1.6273513D+00 -5.2049173D+00 -3.7625959D+00 1.2000000D+01
C 11 -7.0827477D-01 4.6621040D-01 -1.4953462D+00 1.2000000D+01
C 12 8.2706574D-01 1.8970843D+00 1.2886627D-01 1.2000000D+01
H 13 1.4971597D+00 3.7401502D+00 -3.8469534D-01 1.0078250D+00
N 14 -1.1497351D+00 1.5344786D+00 -4.0032159D+00 1.4003070D+01
O 15 -1.3806848D+00 3.8455295D+00 -4.1755650D+00 1.5994910D+01
O 16 -1.2542406D+00 1.0918900D-01 -5.8387314D+00 1.5994910D+01
H 17 1.4076178D+00 -2.6138141D+00 4.6959269D+00 1.0078250D+00
H 18 -1.8759268D+00 -4.6449274D+00 2.0548211D+00 1.0078250D+00
H 19 -4.0226949D+00 9.2718187D-05 3.3719619D+00 1.0078250D+00
H 20 -2.9458286D+00 -6.2754843D+00 -4.9265354D+00 1.0078250D+00
H 21 -6.8839982D-01 -6.4891856D+00 -2.4407483D+00 1.0078250D+00
H 22 -2.2508627D-01 -4.2972230D+00 -4.9677626D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 8.54008D+00
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61 -4.53609D-02 3.54181D-01 -1.87517D-02 -3.52730D-02 -7.22368D-02 3.14258D-02 -2.22482D-01 -1.59515D-01 1.04334D-01 -5.17940D-02
62 2.53898D-01 1.27620D-01 3.17488D-03 -1.66976D-01 -3.19003D-02 3.33796D-02 -1.51707D-01 -1.49517D-01 2.79926D-02 -2.17317D-02
63 -1.44610D-01 -3.70278D-01 6.33194D-03 1.09605D-01 7.23315D-02 -3.56803D-03 2.09727D-01 2.28188D-01 3.84849D-02 4.41213D-02
64 1.79985D-01 6.81525D-01 -3.39718D-04 -2.35981D-01 -1.61598D-01 4.78439D-02 -4.47919D-01 -4.47410D-01 -4.58312D-03 4.21728D-02
65 -4.00590D-01 -6.11711D-01 -4.47645D-03 1.59531D-01 1.15853D-01 1.39327D-01 -2.96872D-01 3.01346D-01 -9.92895D-02 1.35317D-02
66 -1.42497D-01 -3.77271D-02 3.91734D-02 4.15190D-02 4.13642D-04 -1.99081D-01 3.99973D-01 -3.03325D-02 2.15720D-02 -8.90130D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 2.25004D+02
52 1.27346D+00 6.18828D+01
53 2.36015D-02 1.77823D+01 3.25426D+02
54 1.14476D-01 -6.52326D+00 -2.12512D+01 5.81469D+01
55 5.36475D-02 -4.96935D+00 3.05374D+00 3.27204D+00 3.89635D+01
56 -1.02164D-01 2.65207D+00 1.49375D+00 -1.64341D+00 1.92935D+01 5.13669D+02
57 1.97711D-02 2.44053D+00 -1.05791D+00 -6.56286D-01 -1.81120D+01 4.16625D+01 1.65397D+01
58 1.13580D-01 -1.02248D-01 2.07961D-02 4.36129D-02 -2.58601D-02 2.55524D-02 2.92794D-02 1.73649D+02
59 -8.93541D-02 2.36101D-01 1.24116D-01 -1.40872D-01 -1.08588D-01 2.49186D-02 1.90084D-02 9.07064D+01 1.26464D+02
60 -1.82200D-02 -3.94586D-02 2.16145D-01 1.07495D-01 -6.29961D-02 2.99958D-02 -5.25879D-03 1.01714D+02 8.59527D+01 1.38704D+02
61 -7.29310D-02 -5.54331D-02 -2.10366D-01 2.73197D-01 5.72912D-02 -4.75160D-02 -1.67485D-02 -8.03651D+00 1.20837D+01 -1.47041D+01
62 -5.82996D-02 3.22574D-01 1.61033D-01 -3.56866D-01 -4.15611D-02 1.10051D-02 3.06988D-02 -6.94283D+00 1.20548D+01 -9.92906D+00
63 4.43149D-02 8.75131D-03 2.80803D-02 -2.96926D-01 2.59083D-02 1.42344D-02 7.33222D-02 -6.10551D+00 1.05666D+01 -1.09507D+01
64 6.00539D-02 -5.24083D-02 -5.58385D-02 -8.24389D-02 5.59681D-02 -4.82782D-02 -3.17370D-03 -1.24214D+01 -1.06994D+01 1.12461D+01
65 -9.80828D-02 -2.18051D-02 5.32075D-02 7.98288D-02 -6.10489D-03 1.52432D-02 -6.94090D-03 -8.83219D+00 -6.08542D+00 9.14155D+00
66 -2.62284D-02 -2.08918D-02 -1.13493D-01 2.08117D-01 1.82163D-02 3.26831D-02 -3.86215D-03 -1.27631D+01 -8.08501D+00 1.28549D+01
61 62 63 64 65 66
----- ----- ----- ----- -----
61 1.03514D+02
62 -7.74931D+01 1.51911D+02
63 7.58574D+01 -1.05126D+02 1.70648D+02
64 1.14651D+01 6.16449D+00 -9.10558D+00 1.79362D+02
65 -1.22413D+01 -7.25693D+00 9.60353D+00 8.50002D+01 1.14835D+02
66 1.32632D+01 1.23890D+01 -1.12160D+01 -1.12820D+02 -7.24006D+01 1.44908D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -23.82 -17.76 8.05 14.85 23.00 34.70
1 0.02857 -0.03952 -0.02710 -0.08565 0.03218 -0.01087
2 0.01954 -0.03022 -0.01234 -0.00512 -0.12200 -0.00939
3 -0.05405 0.06586 -0.02722 0.01370 -0.02484 0.02432
4 0.02017 -0.01527 -0.01839 -0.08127 0.03466 -0.01549
5 0.00854 -0.02948 -0.01664 0.00026 -0.09872 -0.01469
6 -0.05699 0.05578 -0.03360 0.01477 -0.01118 0.02352
7 0.00818 -0.00131 0.00212 -0.09131 0.04986 -0.03086
8 0.01074 -0.03277 -0.02965 0.00932 -0.10004 -0.00782
9 -0.06544 0.06261 -0.04938 0.03193 0.00406 0.02688
10 0.02491 -0.00289 -0.03338 -0.06301 0.01859 -0.00418
11 -0.00799 -0.02394 -0.00640 -0.00515 -0.06811 -0.02876
12 -0.05069 0.03516 -0.02181 -0.00536 -0.01275 0.01748
13 0.03863 -0.02904 -0.06360 -0.05012 0.00326 0.01531
14 -0.01055 -0.01339 0.01417 -0.01746 -0.06736 -0.03700
15 -0.04075 0.03382 0.00180 -0.02542 -0.02955 0.01453
16 0.04362 -0.02166 -0.07553 -0.03435 -0.01154 0.02582
17 -0.02967 -0.00042 0.03185 -0.02783 -0.03434 -0.06282
18 -0.03518 0.01011 0.01057 -0.04686 -0.02728 0.01393
19 0.04008 -0.03196 -0.06676 -0.05036 0.00137 0.02022
20 -0.04077 0.02919 0.07840 -0.05042 -0.01777 -0.11873
21 -0.03512 -0.02520 -0.00146 -0.06348 -0.01536 0.04184
22 0.03508 0.02093 -0.06112 -0.01741 -0.01077 -0.01005
23 -0.03863 -0.01734 0.00145 -0.01638 -0.01612 -0.03195
24 -0.03744 0.00535 0.00218 -0.04343 -0.02224 0.02275
25 0.03740 0.03350 -0.07484 0.01209 -0.01766 -0.04573
26 -0.05013 -0.01919 -0.00138 -0.02502 -0.00103 0.00035
27 -0.02878 -0.00336 0.01617 -0.05981 -0.03024 0.01996
28 0.04011 0.04025 -0.09171 0.04344 -0.02197 -0.09041
29 -0.05224 -0.02905 -0.02842 0.00390 0.01762 -0.05528
30 -0.02261 0.01768 0.03473 -0.06511 -0.06108 0.04905
31 0.02293 0.04634 -0.03216 -0.03410 0.00092 -0.01492
32 -0.03647 -0.02784 -0.01838 -0.00231 -0.01544 -0.03249
33 -0.04819 0.00608 -0.02148 -0.02298 -0.00554 0.02606
34 0.01686 0.03444 -0.01658 -0.05852 0.01701 -0.01137
35 -0.02103 -0.03036 -0.02035 0.00186 -0.04163 -0.02873
36 -0.05540 0.01945 -0.03487 -0.00309 0.00240 0.01923
37 0.00756 0.05245 0.00539 -0.07247 0.02556 -0.01411
38 -0.01995 -0.03704 -0.03344 0.01148 -0.04027 -0.02816
39 -0.06450 0.01962 -0.05258 0.01312 0.01845 0.01688
40 0.01665 0.08475 -0.01899 -0.02837 -0.00595 -0.01510
41 -0.05214 -0.03727 -0.03935 0.00942 0.01406 -0.04073
42 -0.05346 -0.00432 -0.03240 -0.01850 0.00871 0.02042
43 0.00778 0.10985 0.00788 -0.04021 0.01715 -0.07460
44 -0.05374 -0.03614 -0.03867 0.00907 0.01845 -0.04749
45 -0.06590 -0.01946 -0.05646 -0.00719 0.03349 0.02133
46 0.02043 0.08853 -0.03636 -0.01356 -0.03598 0.05036
47 -0.06236 -0.04620 -0.05726 0.01879 0.03380 -0.04283
48 -0.04539 0.00183 -0.01793 -0.02705 -0.00506 0.01931
49 0.04588 -0.05566 -0.07634 -0.05058 0.00447 0.01703
50 0.00094 -0.01262 0.01915 -0.02153 -0.09077 -0.02462
51 -0.03731 0.04801 0.01139 -0.02774 -0.04478 0.02135
52 0.05691 -0.04175 -0.10291 -0.02054 -0.03176 0.05744
53 -0.03014 0.00195 0.03564 -0.02959 -0.03382 -0.06713
54 -0.02784 0.02048 0.03285 -0.05772 -0.04192 -0.00381
55 0.02839 -0.01723 -0.04293 -0.06485 0.02096 -0.01234
56 -0.03970 0.02918 0.07869 -0.05028 -0.01960 -0.11812
57 -0.04156 -0.03447 -0.02057 -0.05615 -0.00367 0.05518
58 0.04107 0.04792 -0.10106 0.06332 -0.02698 -0.11309
59 -0.06097 -0.02795 -0.02491 -0.00724 0.02888 -0.02967
60 -0.01573 0.00793 0.04214 -0.07743 -0.06574 0.05119
61 0.04549 0.02173 -0.10751 0.05580 -0.01151 -0.13497
62 -0.04397 -0.02806 -0.02654 0.00904 0.00430 -0.07057
63 -0.01832 0.03182 0.04774 -0.06885 -0.08149 0.06591
64 0.03587 0.05591 -0.08023 0.03580 -0.03122 -0.05621
65 -0.05408 -0.03872 -0.05406 0.03097 0.03446 -0.10643
66 -0.02896 0.02872 0.02888 -0.05358 -0.05895 0.04958
7 8 9 10 11 12
Frequency 46.02 54.48 65.41 103.60 134.39 141.70
1 -0.02219 -0.11862 -0.02065 -0.02395 0.05641 0.03613
2 0.01296 0.07872 0.03415 0.02200 0.02767 -0.01478
3 0.00652 0.10305 0.02084 0.04548 -0.02638 -0.00168
4 0.00452 0.00031 -0.01712 -0.00492 0.01362 0.02731
5 0.00941 0.00183 0.02479 0.00751 0.01935 0.00608
6 -0.00700 0.00407 0.01387 0.02795 -0.01250 0.01497
7 0.02659 0.11716 -0.04134 -0.03653 0.00780 0.02954
8 -0.00124 -0.07311 0.03724 0.02747 0.01160 0.00956
9 -0.01043 -0.09237 0.02544 0.05218 -0.04703 0.03245
10 0.00925 0.00469 0.01119 0.04496 -0.02126 0.01605
11 0.01697 -0.00263 -0.00070 -0.02498 0.01566 0.02179
12 -0.02034 0.00083 -0.00680 -0.01217 0.03377 0.00819
13 0.00147 0.00144 0.02273 0.03728 -0.04525 -0.04854
14 0.01846 0.00059 -0.00563 -0.02128 0.03622 0.06602
15 -0.02994 0.00714 -0.00763 -0.00911 0.06506 0.05213
16 0.01073 0.01014 0.03312 0.01988 -0.01726 0.00591
17 0.01482 -0.01178 -0.02129 0.00982 -0.00583 0.01100
18 -0.04698 0.00132 -0.01278 -0.00064 0.03438 -0.01219
19 0.00240 0.00317 0.02739 0.04098 -0.05761 -0.07150
20 -0.01661 -0.02681 -0.06002 0.11724 -0.04450 -0.05669
21 -0.03910 -0.00118 0.00472 -0.02659 -0.00838 -0.09761
22 0.00135 0.00759 0.00520 0.04455 0.00494 0.04165
23 0.04520 -0.00998 -0.00041 -0.03364 -0.02540 0.00314
24 -0.03877 0.00187 -0.00786 -0.01186 0.02695 -0.00860
25 -0.03949 0.00837 -0.03698 -0.00371 -0.00783 0.01845
26 0.09158 -0.01236 0.01773 -0.01253 -0.01830 0.01704
27 -0.05173 0.00390 0.01137 0.00894 0.03185 -0.00299
28 -0.09370 0.01288 -0.08360 -0.06214 -0.02505 -0.00880
29 0.02375 0.00342 0.01462 0.00334 0.08437 -0.04356
30 -0.01613 -0.01319 -0.03381 -0.07816 -0.13458 0.05597
31 0.01963 0.00375 0.01444 0.05208 0.00563 0.06174
32 0.03765 -0.00800 -0.00386 -0.03815 -0.02537 -0.00852
33 -0.02487 0.00094 -0.01242 -0.01913 0.02234 -0.01708
34 0.02546 0.00949 0.02135 0.05800 -0.00091 0.08226
35 0.02593 -0.00924 -0.00897 -0.03794 -0.01374 -0.01212
36 -0.02117 -0.00401 -0.01272 -0.02481 0.01344 -0.03362
37 0.04481 0.00909 0.02494 0.04511 0.02013 0.11114
38 0.01941 -0.00990 -0.01136 -0.03208 -0.02912 -0.02806
39 -0.01940 -0.00677 -0.01500 -0.02161 -0.01231 -0.05325
40 0.04772 -0.01561 0.01694 -0.01449 0.02023 -0.01373
41 0.03863 -0.00041 0.00431 -0.02211 -0.02761 0.00416
42 -0.03129 0.00731 -0.01023 0.00150 0.02077 -0.00073
43 -0.00515 -0.01547 0.15218 -0.08465 0.00588 -0.04176
44 0.03285 0.00035 0.01770 -0.02685 -0.02996 0.00343
45 -0.02666 0.01670 -0.02352 0.03571 0.02340 0.02852
46 0.13118 -0.03352 -0.11439 -0.01624 0.04800 -0.07130
47 0.04201 0.00564 -0.00049 -0.00315 -0.02300 0.01696
48 -0.03793 0.00372 0.00086 -0.01347 0.01498 -0.00676
49 -0.01573 -0.00403 0.01405 0.00959 -0.05841 -0.10763
50 0.02180 0.00872 0.00783 -0.00916 0.05381 0.10733
51 -0.01893 0.01517 0.00536 0.01270 0.08340 0.10856
52 0.02126 0.02075 0.05217 -0.03756 0.01273 0.04656
53 0.01201 -0.01275 -0.02427 0.01804 -0.00716 0.00780
54 -0.06459 -0.00021 -0.02824 0.03901 0.04762 0.00039
55 -0.01509 -0.00487 0.01462 0.09719 -0.11094 -0.16802
56 -0.01647 -0.02686 -0.06143 0.11814 -0.03928 -0.04680
57 -0.02874 0.00510 0.03265 -0.07462 -0.04142 -0.16342
58 -0.11980 0.01327 -0.12076 -0.11019 -0.05215 -0.02428
59 0.06308 0.00079 0.03013 0.04798 0.15295 -0.07320
60 -0.02273 -0.01120 -0.00584 -0.06477 -0.16685 0.10070
61 -0.15786 0.02803 -0.05990 -0.03976 0.01983 -0.01194
62 -0.00176 0.00308 0.00069 -0.03955 0.00368 -0.00677
63 0.00465 -0.02425 -0.06405 -0.13564 -0.24451 0.09401
64 -0.04409 0.00052 -0.10765 -0.08744 -0.07056 -0.00487
65 -0.03909 0.01787 0.00976 0.01436 0.17336 -0.09911
66 -0.00647 -0.01655 -0.06539 -0.09811 -0.11580 0.01579
13 14 15 16 17 18
Frequency 160.24 166.77 189.13 249.65 256.94 316.01
1 0.01080 -0.02943 0.00880 -0.00357 -0.04863 0.00274
2 0.02092 -0.05209 -0.03472 -0.01997 -0.05350 -0.00590
3 -0.00970 0.01633 -0.00001 -0.01679 -0.02207 -0.01283
4 -0.00581 0.00771 0.00823 -0.00801 -0.00650 -0.01850
5 0.00477 -0.01279 0.00456 0.00810 0.00578 -0.00139
6 -0.01222 0.02414 0.02307 0.00128 -0.00317 0.00012
7 -0.01499 0.03439 0.06119 0.02136 0.04282 -0.01105
8 0.00157 -0.00825 -0.01581 -0.00161 0.00340 -0.01218
9 -0.03617 0.07517 0.02564 0.00613 0.05136 -0.02322
10 -0.01094 0.01355 -0.03691 -0.03300 -0.01358 -0.03466
11 -0.00969 0.02476 0.05451 0.03271 0.05221 0.01648
12 0.00854 -0.01765 0.03936 0.01494 -0.02667 0.02211
13 -0.00095 -0.00177 0.02592 -0.03323 -0.00452 -0.04228
14 -0.01602 0.03563 0.01259 0.03271 0.06514 0.02568
15 0.00247 -0.00804 -0.01118 0.02963 0.00010 0.02079
16 -0.00294 0.00487 0.03288 -0.00175 0.01161 -0.03060
17 -0.00835 0.02231 0.00066 0.00631 0.01941 0.00717
18 -0.00368 0.00345 -0.01572 0.00055 0.02631 0.01242
19 -0.00408 0.00947 0.01815 -0.01267 0.02437 0.02494
20 0.01522 -0.03642 0.02369 0.00353 -0.01380 0.00512
21 -0.02070 0.04692 -0.06928 -0.01834 0.07191 0.13509
22 0.00457 -0.01829 0.05863 0.03034 0.00092 0.02825
23 -0.02078 0.04390 -0.01400 -0.00942 -0.02968 -0.00517
24 -0.00817 0.00937 -0.01313 -0.00997 0.00850 -0.01174
25 -0.00740 -0.00726 0.03238 0.02936 0.00065 0.06778
26 -0.03578 0.02163 -0.00198 -0.02142 -0.09391 0.06850
27 0.01386 0.02242 -0.00221 0.00369 0.06142 -0.12233
28 -0.03047 0.02807 -0.05662 -0.02443 -0.02061 -0.01075
29 -0.04992 0.08001 -0.04314 -0.04582 -0.05423 -0.04829
30 0.00572 -0.02532 -0.03669 -0.02048 -0.02085 -0.04749
31 -0.00876 0.00657 -0.02462 0.01804 -0.01790 0.04641
32 -0.01103 0.02562 0.03883 -0.00814 -0.01599 -0.00665
33 0.00436 -0.01410 0.02854 -0.01517 -0.02743 -0.00065
34 -0.02477 0.03455 -0.09688 -0.01093 -0.01775 0.00952
35 -0.00925 0.02360 0.08302 0.01170 0.01551 0.00920
36 0.01619 -0.03094 0.06888 -0.00173 -0.04678 0.00215
37 -0.03024 0.04661 -0.12557 -0.01006 -0.03111 0.02451
38 -0.00713 0.01859 0.09631 0.01020 0.01262 0.00267
39 0.01865 -0.03784 0.07574 -0.00647 -0.07732 0.00167
40 0.01743 -0.01420 -0.01402 0.00493 0.00287 0.01136
41 0.01890 -0.02010 -0.00536 0.00334 0.02005 -0.01625
42 0.01518 -0.03574 0.01487 -0.00945 -0.02657 0.00286
43 0.02373 -0.04825 -0.00155 -0.00374 0.01726 -0.00413
44 0.02187 -0.02808 -0.00810 0.00409 0.02598 -0.01607
45 0.04517 -0.08413 -0.05188 0.01325 0.01974 0.02039
46 0.04187 -0.00942 -0.02095 -0.00386 0.02762 -0.03172
47 0.04424 -0.05647 -0.05692 0.01972 0.06565 -0.00934
48 -0.00629 -0.00789 0.05474 -0.02232 -0.06531 0.00161
49 -0.00150 0.00128 0.06699 -0.03109 0.00629 -0.07360
50 -0.02049 0.04186 -0.01194 0.04090 0.09509 0.04994
51 0.00017 -0.00604 -0.04871 0.03326 0.01161 0.05224
52 -0.01443 0.03178 0.03863 0.01432 0.04357 -0.03422
53 -0.00656 0.01749 0.00281 0.00383 0.01978 0.00841
54 0.00470 -0.02261 0.00249 -0.00972 0.05825 0.02570
55 -0.00107 0.01035 -0.03172 0.41858 -0.16114 -0.09230
56 0.01698 -0.04246 0.03468 -0.07689 0.01724 0.02797
57 -0.04640 0.12803 -0.18638 0.76746 -0.21850 -0.08945
58 -0.11745 0.00634 -0.12289 -0.06338 -0.03526 -0.07282
59 -0.35969 -0.10375 -0.00062 0.00316 0.03244 -0.06681
60 0.38854 0.16810 -0.00068 -0.02109 -0.08390 0.03975
61 0.35091 0.27466 -0.06267 -0.05076 -0.05458 -0.02609
62 0.23782 0.23966 -0.07586 -0.08722 -0.14137 -0.01107
63 0.01196 -0.04681 -0.06371 -0.04160 -0.08002 -0.00184
64 -0.34480 -0.17538 -0.06000 -0.00844 0.00300 -0.00329
65 -0.04785 0.14256 -0.08883 -0.07389 -0.02247 -0.16196
66 -0.36104 -0.21251 -0.07562 -0.02407 0.03110 -0.12931
19 20 21 22 23 24
Frequency 335.09 349.48 357.96 400.01 459.50 516.44
1 0.09781 0.00165 0.04153 0.00773 -0.03548 -0.05863
2 0.06235 0.02244 0.00364 0.01378 -0.00375 -0.01383
3 0.07745 0.00775 0.01046 0.00821 -0.00933 -0.08421
4 0.05333 0.04999 0.00284 0.00869 0.02485 -0.02058
5 0.00012 0.04150 0.02494 0.00524 -0.00150 0.07722
6 0.05488 0.00031 0.03933 0.00124 -0.03259 -0.02774
7 0.01542 0.07204 0.04746 0.00844 0.01281 0.08659
8 0.00435 0.05722 -0.00078 0.00874 0.02350 0.07057
9 0.02278 0.06812 0.01981 0.00393 0.02964 0.02747
10 0.02687 0.04760 -0.06021 0.00822 0.06079 -0.03825
11 -0.03900 0.02653 0.03539 -0.00118 -0.04830 -0.01962
12 0.03840 -0.04609 0.06049 -0.00363 -0.04890 0.05991
13 -0.01675 0.00847 0.00011 0.05029 0.03238 0.01624
14 -0.02499 0.02081 0.00752 -0.06104 -0.00767 -0.08318
15 0.02758 -0.07561 0.03900 -0.07882 0.06452 0.03008
16 -0.03311 -0.04185 0.02834 -0.04501 0.02609 -0.01224
17 0.00994 0.01048 -0.02660 0.02578 -0.03896 -0.03644
18 -0.00552 -0.02124 -0.00652 0.02856 0.07879 0.01374
19 -0.02022 -0.04245 0.05852 -0.09860 -0.04087 -0.02025
20 -0.00753 -0.00435 0.01835 -0.02165 0.01338 0.00563
21 0.03560 0.00151 -0.02287 0.02115 -0.02160 0.01506
22 -0.04319 -0.08001 -0.03366 0.03388 0.03675 0.00243
23 0.00545 -0.01497 -0.02012 0.01995 -0.04208 -0.02226
24 -0.02493 -0.02328 -0.01355 0.03411 0.06188 -0.00209
25 -0.00111 -0.03351 -0.06756 0.04817 0.05365 -0.01791
26 -0.05322 -0.01718 0.03313 0.02806 0.06798 -0.00042
27 -0.02192 -0.07931 -0.04093 0.04288 -0.03556 -0.00975
28 -0.00631 0.01030 0.02022 -0.01693 -0.00341 0.00291
29 -0.05662 -0.03116 0.05093 0.01219 0.00982 0.00346
30 -0.03481 -0.02866 0.03035 0.01200 -0.00422 0.00366
31 -0.03579 -0.04558 0.00372 0.07105 -0.11260 0.05449
32 0.01843 -0.02243 -0.05977 -0.01348 0.00412 -0.03086
33 -0.00909 0.01952 -0.02207 -0.02227 0.04550 -0.01177
34 -0.00361 -0.00107 -0.06925 -0.03257 -0.03190 0.02102
35 -0.03216 0.00214 -0.00851 0.04190 -0.02575 -0.07621
36 0.03057 -0.03104 0.02778 0.03399 -0.00669 0.03206
37 -0.01778 -0.05364 -0.07797 -0.13671 -0.01009 0.03168
38 -0.01657 0.01075 -0.01030 0.10080 -0.03712 -0.06522
39 0.06110 -0.07211 0.00887 0.10607 -0.02038 0.07693
40 -0.01723 -0.00779 -0.00142 0.02439 -0.06421 0.02752
41 0.04073 -0.02976 -0.05179 -0.03444 -0.01270 0.04087
42 -0.04830 0.04868 -0.04124 -0.03344 -0.01692 -0.00015
43 -0.02355 0.02776 0.00989 -0.00672 0.02681 -0.02575
44 0.03711 -0.02473 -0.04942 -0.03359 -0.00595 0.03725
45 -0.09665 0.07248 0.04161 0.02967 -0.02688 -0.05726
46 -0.00538 0.01285 -0.02077 -0.02179 0.01363 -0.00667
47 0.02561 -0.02867 0.02423 0.01955 0.02791 0.00729
48 -0.03848 0.04856 -0.10413 -0.07849 -0.05338 0.03413
49 -0.03521 0.04332 -0.00942 0.19586 -0.00020 0.01793
50 -0.06898 -0.02607 0.01437 -0.18247 0.07859 -0.12490
51 0.01242 -0.12177 0.04744 -0.22848 0.13448 0.00228
52 -0.03867 -0.01581 0.03505 -0.06440 0.01025 -0.05970
53 0.00944 0.01133 -0.02671 0.02694 -0.03349 -0.03321
54 -0.02488 0.01440 0.01128 0.00012 0.12631 0.00016
55 -0.04172 -0.00971 0.08441 -0.15086 0.01903 -0.00572
56 -0.00570 -0.01269 0.02065 -0.02189 0.00778 0.00828
57 0.02508 0.09111 -0.07494 0.06105 0.01582 -0.02819
58 -0.01737 0.03816 0.09932 -0.06618 -0.04772 0.02410
59 -0.03403 -0.06884 -0.02415 0.05052 0.01056 -0.01549
60 -0.04302 -0.02536 0.00919 0.03340 0.04532 -0.00280
61 -0.01890 0.00568 0.03034 -0.02121 -0.01169 0.00539
62 -0.07729 0.00650 0.11679 -0.01824 0.01856 0.02193
63 -0.04578 0.00960 0.08597 -0.01374 0.00896 0.01902
64 0.00128 0.01612 0.02427 -0.02102 0.00020 0.00481
65 -0.06004 -0.03550 0.08277 -0.01640 -0.05539 0.01410
66 -0.02910 -0.02537 0.05934 -0.01523 -0.05298 0.01408
25 26 27 28 29 30
Frequency 571.88 591.03 602.11 649.72 685.94 718.43
1 0.04507 0.03377 -0.00194 -0.01556 -0.02439 -0.00133
2 0.01552 0.00613 -0.03411 -0.02925 0.00448 -0.02610
3 0.02842 -0.00397 0.01393 -0.00509 0.00418 -0.02189
4 -0.00631 -0.04455 -0.01867 -0.01045 0.04251 -0.03908
5 -0.00679 0.02689 -0.01295 0.00560 -0.02451 0.03803
6 0.02970 0.04103 0.02262 0.01357 -0.03833 0.03762
7 -0.00065 0.02044 -0.04276 -0.01854 -0.01759 0.00948
8 -0.02367 -0.01127 -0.03048 -0.00477 0.01704 0.00394
9 0.00438 -0.00429 -0.03954 -0.02831 0.00176 -0.03231
10 -0.03741 -0.09999 0.00556 0.01732 0.02741 0.04431
11 0.04279 0.05767 0.06796 0.02329 0.00731 -0.00540
12 -0.02092 0.05196 0.03347 0.04463 -0.01228 -0.00286
13 0.00590 0.01059 0.07193 0.10979 -0.02287 0.00184
14 -0.00202 -0.04956 0.05582 -0.02040 0.00960 -0.01494
15 -0.08962 -0.06586 0.02660 -0.00806 -0.02528 -0.04034
16 -0.00123 -0.02155 0.03480 0.11729 -0.07581 0.01230
17 -0.07122 -0.04400 0.01708 0.04115 -0.05674 -0.06851
18 -0.00252 0.00900 0.08837 -0.03098 0.06099 -0.02097
19 -0.05986 0.01520 -0.02054 -0.08999 0.03936 -0.02172
20 0.01835 0.00623 0.00083 0.01804 -0.00954 0.01414
21 0.04256 -0.02263 -0.03045 0.03146 -0.03180 0.00827
22 0.11637 -0.03701 -0.06782 -0.02131 -0.03545 -0.03508
23 -0.12207 0.02948 -0.01961 0.02241 -0.01967 0.01646
24 -0.00521 0.04983 0.03840 -0.02944 0.04350 0.01571
25 -0.04493 0.05833 -0.02793 -0.03207 -0.02949 -0.02144
26 0.00914 0.01128 0.00250 -0.02114 -0.01775 -0.02122
27 -0.00659 0.02109 -0.05433 -0.02161 -0.01759 -0.00015
28 0.00173 -0.00314 0.00756 0.01178 0.00624 0.00638
29 0.03722 -0.01161 -0.02051 -0.02404 -0.02053 -0.02038
30 0.02874 -0.00702 -0.02127 -0.01900 -0.01303 -0.01221
31 0.01433 -0.07197 0.03258 -0.01941 0.05026 0.02092
32 -0.03885 0.03983 -0.05698 0.02990 -0.00184 0.02819
33 -0.00126 0.03882 0.01254 0.00948 0.06978 0.07364
34 -0.01283 0.09475 0.04567 -0.01820 -0.01110 0.09420
35 0.02096 -0.02034 -0.02595 0.00989 0.10084 0.05485
36 -0.04757 -0.05690 -0.03159 0.05214 0.06377 0.02080
37 0.02667 0.28823 -0.22045 0.37087 0.38719 -0.33733
38 -0.01946 -0.11834 0.08579 -0.18460 -0.10384 0.28211
39 -0.14238 -0.15836 0.01956 -0.13558 -0.15116 0.27285
40 -0.01624 -0.04117 0.00043 0.02458 0.07013 -0.01155
41 0.02763 -0.01635 0.02111 -0.00789 -0.00217 -0.01992
42 0.01202 0.00153 0.00726 -0.01082 0.00561 0.01152
43 0.00128 0.01365 -0.00636 -0.00828 -0.02619 0.00522
44 0.03212 -0.01224 0.02266 -0.01420 -0.01654 -0.03435
45 -0.04210 0.00710 -0.04480 0.01597 -0.03809 -0.01898
46 0.01143 0.01009 0.00117 -0.01289 -0.02824 -0.00246
47 0.01391 0.00846 0.02021 -0.00577 0.04236 0.03074
48 0.02926 -0.02401 0.02067 -0.01597 -0.01948 -0.02898
49 -0.07132 0.07520 0.34436 -0.09593 0.01218 -0.25603
50 0.14421 -0.06317 -0.08902 0.11831 0.03556 0.20120
51 0.04423 -0.10654 -0.20622 0.18355 -0.02648 0.23029
52 -0.04409 -0.02437 0.11265 0.04547 -0.01775 -0.02890
53 -0.05670 -0.04633 0.01782 0.05573 -0.06348 -0.06367
54 0.10871 -0.02710 0.16862 0.01119 0.08700 -0.00773
55 0.01951 0.06502 -0.01559 -0.11762 0.10035 0.08625
56 0.01523 0.00626 -0.00440 0.01652 -0.01265 0.01306
57 0.04113 -0.06093 0.03217 0.08819 -0.04177 -0.04011
58 0.07433 -0.07458 0.02997 0.03514 0.03057 0.01594
59 -0.02095 0.03920 -0.05227 -0.03694 -0.03723 -0.01797
60 -0.00105 0.02816 -0.01769 -0.03269 -0.02578 -0.02450
61 0.01838 -0.01238 0.00007 0.00897 0.00844 0.01096
62 0.08469 -0.05327 0.01194 -0.00928 -0.00541 -0.02166
63 0.06271 -0.04013 0.01295 -0.00519 -0.00102 -0.01738
64 0.00731 -0.00845 0.01481 0.01241 0.00588 -0.00095
65 0.07638 -0.05537 -0.02587 -0.00366 -0.00097 0.00322
66 0.06469 -0.04765 -0.01776 -0.00116 0.00189 -0.00093
31 32 33 34 35 36
Frequency 724.59 767.17 792.01 801.67 817.55 840.75
1 0.03651 -0.00882 0.02018 0.00045 -0.03061 -0.02194
2 0.03347 0.02941 0.02461 0.02050 0.03224 -0.09323
3 0.00145 0.00432 -0.02097 -0.01143 0.01967 0.05120
4 -0.03479 0.04029 -0.05961 -0.00917 0.11176 0.07505
5 -0.00382 -0.03643 0.01085 -0.01069 -0.08131 0.03309
6 0.00955 -0.04802 0.01497 -0.01674 -0.10627 0.04356
7 0.01963 -0.00661 0.01829 0.00406 -0.02825 -0.02197
8 -0.03280 0.00141 -0.02935 -0.01017 0.01269 0.07272
9 0.03255 0.02792 0.01827 0.01653 0.03625 -0.07756
10 -0.03445 -0.03306 -0.01536 -0.02195 -0.10054 0.02874
11 -0.01875 0.00096 -0.02729 -0.01542 0.05473 0.02528
12 -0.07172 -0.01127 -0.03519 -0.00372 0.07044 0.02849
13 0.04261 -0.05482 0.02987 0.03079 0.04917 -0.00445
14 -0.03190 0.02167 -0.02819 -0.03853 -0.03806 -0.00723
15 -0.00771 0.06947 0.05469 0.03258 -0.03067 -0.01271
16 0.02495 0.09941 -0.03727 -0.02511 -0.00866 -0.03979
17 -0.05100 -0.13303 0.00602 0.01487 0.02440 -0.06031
18 0.05362 -0.05920 0.07673 0.04611 0.02232 0.02384
19 -0.01110 -0.06919 0.00556 0.00722 0.00675 0.00036
20 0.00632 0.04241 -0.00859 -0.00860 -0.00594 -0.00008
21 -0.01809 0.04400 -0.00870 -0.00835 -0.00938 -0.00135
22 -0.10456 -0.02308 0.07096 0.00593 0.00569 -0.00675
23 0.05618 0.02712 -0.01403 0.02863 0.00343 -0.00225
24 0.04266 -0.00148 -0.01801 -0.00115 -0.00141 0.00943
25 0.04562 -0.00563 -0.06498 -0.04478 -0.00887 0.01152
26 0.01561 -0.00915 -0.01806 -0.01404 -0.00151 0.00058
27 0.00916 0.00532 -0.02727 -0.01525 -0.00391 0.00256
28 0.00273 0.00199 0.00712 0.01276 0.00278 -0.00432
29 -0.00819 -0.00653 -0.01911 -0.02962 -0.00590 0.00957
30 -0.00912 -0.00298 -0.01667 -0.02267 -0.00513 0.00482
31 0.04517 0.01552 -0.06623 0.09876 -0.01939 -0.00373
32 -0.04421 0.03177 0.09521 0.00139 0.01657 0.00858
33 -0.06753 -0.00750 -0.00280 -0.04681 0.00891 -0.04116
34 -0.07184 0.02319 0.04775 0.01378 0.04481 -0.00905
35 0.01339 0.04549 0.04447 0.07843 -0.02344 0.00468
36 -0.04344 -0.01234 -0.03102 0.01646 -0.02125 -0.00058
37 -0.05775 0.02362 0.00528 0.17465 -0.19816 -0.01036
38 0.00017 0.06199 0.09977 0.02903 0.10406 -0.00053
39 -0.06973 0.04052 0.10483 0.04562 0.11971 -0.02640
40 0.05642 0.00185 0.08395 -0.17866 0.01986 -0.01267
41 0.02751 0.00075 0.01166 -0.00495 0.00199 0.03115
42 -0.01338 -0.01373 -0.05536 0.00513 -0.00962 -0.07067
43 -0.01718 0.00072 -0.01915 0.04857 -0.00411 0.00139
44 0.03320 0.00409 0.02159 0.02106 -0.00046 0.07184
45 0.01182 0.01728 0.05582 0.01181 0.00807 0.05546
46 -0.00802 -0.00016 -0.02250 0.04995 -0.00553 0.00661
47 -0.02272 -0.01544 -0.05591 -0.02501 -0.00735 -0.08945
48 0.03663 -0.00460 -0.01363 -0.00483 -0.00341 -0.01452
49 -0.11964 0.25729 0.15155 0.02226 -0.15704 -0.05313
50 0.24623 -0.14679 -0.01426 0.01989 0.14337 0.02231
51 0.25212 -0.19872 0.00265 0.07514 0.19097 0.03321
52 -0.00946 0.03355 -0.03658 -0.04224 -0.01399 -0.03235
53 -0.05125 -0.12065 0.00289 0.01179 0.02324 -0.06298
54 0.02770 -0.04985 0.05505 0.00874 0.01353 0.01980
55 0.06120 0.16542 -0.03102 -0.03807 -0.04477 0.09957
56 0.00492 0.04397 -0.00981 -0.00858 -0.00661 -0.00103
57 -0.04355 -0.11292 0.02435 0.01815 0.02951 -0.05808
58 -0.06741 0.00064 0.09098 0.05434 0.01138 -0.01401
59 0.04118 -0.00361 -0.08233 -0.05760 -0.01146 0.01382
60 0.02603 -0.00343 -0.05523 -0.04441 -0.00989 0.01095
61 -0.00846 0.00354 0.01843 0.01697 0.00399 -0.00096
62 -0.04394 -0.01347 0.03336 -0.00101 0.00115 0.00242
63 -0.03600 -0.00984 0.02388 -0.00059 -0.00007 -0.00303
64 -0.00258 -0.00108 0.01636 0.01329 0.00343 -0.00175
65 -0.05059 -0.00166 0.02659 0.00303 0.00019 -0.00468
66 -0.04842 -0.00204 0.03109 0.00596 0.00084 -0.00365
37 38 39 40 41 42
Frequency 919.71 1011.00 1046.72 1059.75 1124.26 1162.91
1 0.00065 0.00439 -0.00363 0.00517 0.00364 0.00048
2 -0.05892 -0.01163 0.01672 -0.01500 -0.01573 -0.00062
3 0.04843 0.01455 -0.01743 0.01818 0.01661 0.00102
4 0.04974 0.01113 -0.02056 0.01103 0.01534 -0.00015
5 0.02462 0.00644 -0.01042 0.00635 0.00923 -0.00007
6 0.03443 0.00739 -0.01606 0.00749 0.01177 -0.00021
7 -0.00441 0.00493 -0.00547 0.00989 0.00340 0.00040
8 0.05078 0.01889 -0.02692 0.03053 0.01784 0.00092
9 -0.04315 -0.00824 0.01425 -0.01184 -0.01003 -0.00020
10 -0.05577 -0.02547 0.06932 -0.06261 -0.08026 -0.00140
11 -0.01267 -0.02475 0.05481 -0.05159 -0.03864 -0.00061
12 -0.04157 -0.01889 0.04479 -0.03816 -0.07375 -0.00272
13 0.03269 -0.05792 0.04507 -0.05218 0.02991 -0.00002
14 -0.06143 0.00847 -0.03059 -0.06682 0.04440 0.00311
15 0.08178 -0.05242 0.07025 0.01904 0.00559 -0.00164
16 -0.02181 0.04735 -0.05022 0.08854 -0.01582 0.00075
17 -0.00370 0.01452 -0.00215 0.06861 0.01406 0.00047
18 0.01061 0.00776 -0.07231 -0.02511 -0.05711 -0.00506
19 -0.00395 0.00503 0.00058 0.01966 0.00900 0.00041
20 -0.00177 0.00216 -0.00248 0.00575 0.00487 -0.00001
21 0.00341 -0.00518 0.00482 -0.01090 -0.00195 -0.00038
22 0.02503 0.03552 0.00683 -0.03048 -0.00657 0.00738
23 0.03424 0.02744 -0.00557 -0.04894 -0.01869 0.00684
24 -0.03007 0.07573 0.02284 0.05304 0.01173 0.01737
25 -0.01487 -0.07982 -0.01862 0.01153 -0.00020 -0.01136
26 -0.00037 0.09904 0.04045 -0.01854 0.00813 -0.04010
27 0.00146 0.06198 0.03150 -0.02495 0.00296 0.03379
28 0.00501 0.08087 0.03042 -0.01326 0.00770 0.01088
29 -0.01321 -0.12069 -0.03953 0.02339 -0.00634 0.07663
30 -0.00700 -0.08726 -0.02433 0.01256 0.00507 -0.08764
31 -0.01073 0.00183 0.00580 0.00932 0.01038 0.00353
32 0.02572 0.00664 -0.04675 -0.05309 -0.04807 0.00110
33 -0.05255 -0.00711 0.07141 0.07731 0.08368 0.00529
34 -0.01813 -0.02501 -0.01054 0.02258 0.01111 -0.00264
35 0.04278 -0.04390 0.03345 0.09146 -0.03088 -0.00573
36 -0.08349 0.00002 -0.03864 -0.04584 0.03512 0.00210
37 -0.03755 -0.00977 -0.21116 -0.01158 0.12220 -0.00679
38 0.04193 -0.03681 0.00022 0.09498 -0.01871 -0.00581
39 -0.11731 0.05453 -0.42653 -0.09055 0.24248 -0.00108
40 0.02037 0.00680 0.00257 0.01003 -0.00171 -0.00058
41 -0.02930 -0.00018 0.00851 0.00893 0.00272 -0.00130
42 0.06772 -0.00058 -0.02121 -0.01901 -0.01021 -0.00168
43 0.00079 -0.00157 -0.00269 -0.00516 -0.00312 -0.00005
44 -0.07329 0.00160 0.03186 0.03698 0.03110 0.00058
45 -0.03248 -0.00084 0.00480 0.00212 -0.00118 -0.00044
46 -0.00350 -0.00232 -0.00188 -0.00248 -0.00119 0.00021
47 0.07869 0.00093 -0.02152 -0.02171 -0.01972 0.00173
48 0.03729 0.00110 -0.01321 -0.01248 -0.01844 -0.00031
49 0.10536 -0.08686 -0.00162 -0.19917 0.40640 0.02230
50 -0.01335 -0.04678 -0.07770 -0.26395 0.40393 0.03388
51 0.07901 -0.07738 0.07191 -0.03354 0.03507 0.00588
52 -0.12516 0.07659 -0.23363 0.04632 -0.21748 -0.03015
53 -0.00828 0.01546 -0.01134 0.08447 0.01256 -0.00146
54 -0.14093 0.03295 -0.33485 0.11831 -0.26822 -0.05952
55 -0.02054 -0.00738 0.00323 -0.24536 -0.13963 0.00181
56 -0.00052 0.00231 -0.00140 0.00615 0.00521 0.00003
57 -0.00390 0.00271 -0.01082 0.14173 0.07561 -0.00094
58 0.02212 0.08454 0.00472 -0.01776 -0.02243 -0.01384
59 -0.02121 -0.11547 -0.01101 0.01693 0.03125 -0.17763
60 -0.01903 -0.08625 -0.01707 0.02142 0.00491 0.17306
61 0.00609 0.05803 0.02744 -0.01836 0.02291 -0.36655
62 -0.00287 -0.05080 -0.03378 0.01019 -0.03609 0.27213
63 0.00141 -0.02433 -0.02387 0.00638 -0.03507 0.36908
64 0.00390 0.05995 0.01284 -0.00539 -0.01887 0.34094
65 0.00639 -0.03938 -0.00965 -0.00834 0.01529 -0.48101
66 0.00749 -0.03437 -0.01579 -0.00631 -0.00805 -0.13048
43 44 45 46 47 48
Frequency 1179.75 1209.17 1218.25 1221.43 1324.13 1341.13
1 -0.00204 -0.00090 0.00020 -0.00014 0.03014 -0.03732
2 0.00169 0.00284 -0.00151 0.00392 -0.02454 0.02625
3 -0.00361 -0.00285 0.00133 -0.00301 0.05474 -0.06578
4 -0.00133 -0.00525 0.00073 -0.00196 -0.07753 0.10593
5 -0.00178 -0.00459 0.00155 -0.00263 -0.04318 0.06793
6 -0.00108 -0.00586 0.00065 -0.00235 -0.05701 0.07816
7 -0.00292 0.00034 0.00512 -0.00623 0.02968 -0.04168
8 -0.00434 -0.00097 0.00835 -0.01250 0.05534 -0.08077
9 -0.00027 0.00183 -0.00019 0.00226 -0.00783 0.01157
10 0.01067 0.03631 -0.01606 0.03970 0.00755 -0.03674
11 0.01365 0.02197 -0.03314 0.05192 -0.00656 -0.00755
12 0.00758 0.02698 0.00024 0.01326 0.01806 -0.03694
13 0.01547 -0.03988 -0.02923 0.01192 0.05507 0.06310
14 -0.00655 0.00488 -0.00498 0.01915 0.01522 0.02682
15 0.02544 -0.01303 -0.02362 0.00469 0.03066 0.03111
16 -0.01862 0.03576 0.01457 0.00935 -0.06594 -0.05700
17 -0.01925 -0.08818 -0.00805 -0.00919 -0.01658 -0.02875
18 -0.01152 0.00579 0.02985 -0.02184 -0.10322 -0.07901
19 0.00961 0.04606 0.00206 0.00949 0.00429 0.00613
20 0.00056 0.02407 0.00376 0.00333 0.00140 0.00267
21 0.00015 -0.02286 -0.00254 -0.00738 0.00197 0.00010
22 -0.05765 -0.01000 0.05100 0.02293 -0.00259 0.01327
23 -0.08317 0.02678 0.06622 -0.01947 0.00514 0.03108
24 -0.11990 -0.00162 -0.00228 0.13714 0.03698 0.03325
25 -0.01480 0.01637 -0.06336 -0.03840 -0.00095 -0.00334
26 0.06310 -0.00157 -0.04408 -0.03026 -0.00229 -0.00563
27 0.06293 0.00430 -0.04388 -0.05071 0.00442 0.00193
28 0.09232 -0.02698 0.06730 0.03012 -0.00275 -0.00389
29 -0.01020 -0.00774 0.03682 0.02590 -0.00026 0.00208
30 -0.00407 -0.00923 0.04668 0.03133 -0.00061 0.00031
31 -0.03225 0.00571 0.03873 -0.02603 0.04156 0.02290
32 -0.02615 0.04047 0.04450 -0.00821 0.03953 0.02139
33 -0.03337 -0.03279 0.04394 -0.07460 0.04544 0.02447
34 0.03012 -0.00378 -0.01162 -0.01563 -0.04629 -0.02234
35 0.04971 -0.01942 -0.03928 0.00656 -0.02197 -0.02503
36 0.00443 0.01265 0.01685 -0.02703 -0.06127 -0.02053
37 0.10851 -0.08127 -0.21580 0.19961 0.06023 0.00905
38 0.06799 -0.02423 -0.07025 0.04265 -0.01201 -0.02444
39 0.15350 -0.10614 -0.34002 0.36964 0.12217 0.03831
40 0.00624 -0.00213 -0.01055 0.00987 -0.01169 0.00166
41 -0.00024 -0.00131 0.00106 0.00046 0.03210 -0.00907
42 0.01801 0.00263 -0.01130 -0.01065 -0.06128 0.01177
43 -0.00165 0.00154 0.00285 -0.00083 0.00665 -0.00134
44 0.00422 -0.01162 -0.00669 -0.01320 -0.04379 0.01245
45 -0.00267 0.00205 0.00407 -0.00052 0.01265 -0.00176
46 -0.00060 0.00072 0.00081 -0.00043 0.00203 -0.00069
47 -0.00290 0.00410 -0.00115 0.01639 0.01559 -0.00576
48 -0.00390 0.00237 -0.00415 0.02513 0.02909 -0.01122
49 0.00997 0.07519 0.09585 -0.15647 0.02295 -0.09834
50 -0.03573 0.07974 0.11120 -0.15345 -0.00319 -0.14115
51 0.01280 -0.02495 -0.01680 -0.01748 0.03945 0.01161
52 -0.04879 -0.39468 0.05138 -0.22260 0.16180 0.08022
53 0.00106 -0.04610 -0.00576 -0.01418 0.00544 -0.00676
54 0.25847 0.18437 0.07548 -0.27314 0.37204 0.32505
55 -0.11868 -0.58879 -0.04395 -0.08407 -0.03054 -0.06084
56 0.00010 0.02152 0.00353 0.00300 0.00033 0.00116
57 0.06918 0.32932 0.02516 0.04606 0.02883 0.04474
58 -0.26930 0.08986 -0.25487 -0.12237 0.01714 0.03384
59 0.23880 -0.08794 0.27190 0.13524 -0.01145 -0.02568
60 0.18879 -0.06800 0.18621 0.09503 -0.01513 -0.02186
61 -0.05770 0.01450 -0.01378 0.00591 0.01660 0.01776
62 -0.13054 0.07049 -0.25208 -0.15326 -0.00260 -0.01582
63 -0.03107 0.03816 -0.16867 -0.11768 -0.01452 -0.02695
64 0.02497 0.00034 -0.01568 -0.01191 0.00982 0.01387
65 -0.12855 0.05379 -0.17934 -0.10795 -0.01956 -0.03850
66 -0.15986 0.06850 -0.21924 -0.12694 -0.00318 -0.01360
49 50 51 52 53 54
Frequency 1359.73 1368.54 1384.98 1458.13 1485.81 1496.08
1 0.02206 0.01163 -0.00080 0.00509 -0.00040 0.01355
2 -0.01627 -0.00877 0.00008 -0.00457 0.00072 -0.01465
3 0.03871 0.02077 -0.00145 0.00973 -0.00110 0.02763
4 -0.03090 -0.03270 0.00308 -0.01235 -0.00013 -0.01811
5 -0.00972 -0.01594 0.00196 -0.00271 -0.00265 0.01275
6 -0.02875 -0.02738 0.00327 -0.01344 0.00206 -0.03176
7 0.00691 0.01167 -0.00221 0.00258 0.00047 0.00488
8 0.01353 0.02055 -0.00345 0.00483 0.00134 0.00622
9 -0.00240 -0.00188 -0.00012 -0.00063 -0.00052 0.00087
10 -0.02094 0.01383 0.00022 0.00591 -0.00025 -0.06877
11 0.06658 -0.00755 0.00965 0.01678 0.00113 -0.03977
12 -0.08370 0.02367 -0.01164 -0.00570 -0.00100 -0.05724
13 0.04096 0.00701 0.01389 -0.00639 0.00048 0.07455
14 0.03838 -0.01060 0.00741 -0.01264 -0.00096 0.08108
15 0.01432 0.01110 0.00187 0.00265 0.00041 0.01066
16 0.01457 -0.03128 -0.04228 -0.00242 -0.00007 -0.01919
17 -0.03061 -0.00741 -0.06268 -0.00475 0.00093 -0.01132
18 0.05884 -0.04801 0.04165 -0.00003 -0.00057 -0.01965
19 -0.00270 0.00245 0.00688 -0.00066 -0.00001 0.00031
20 -0.00525 0.01177 0.04924 -0.00187 -0.00111 0.00201
21 -0.00087 0.00083 -0.00143 0.00259 0.00017 -0.00057
22 0.01356 -0.00158 0.00814 0.01517 -0.00275 -0.03058
23 0.04720 -0.01350 0.01443 0.04092 -0.00216 -0.07406
24 -0.07398 0.05732 -0.03973 -0.03553 -0.00423 0.03967
25 -0.00295 -0.00492 -0.00018 -0.00926 0.00589 0.00313
26 -0.01009 -0.00703 0.00525 0.01944 0.01126 0.01291
27 0.00165 -0.01277 0.00916 0.02036 0.00087 0.00428
28 0.00268 0.00113 0.00137 -0.04480 0.02233 -0.01273
29 -0.00026 0.00354 0.00081 0.05248 0.05120 0.00625
30 0.00138 0.00314 -0.00165 0.04689 -0.01891 -0.00284
31 0.03944 -0.00022 -0.00279 -0.03459 -0.00056 -0.00393
32 0.01494 0.04055 -0.02781 -0.06318 -0.00274 0.04869
33 0.08512 -0.05762 0.02484 -0.00148 -0.00034 -0.07092
34 -0.03417 -0.00146 -0.00306 0.01755 0.00058 0.07007
35 -0.06347 0.00122 0.00007 0.01552 0.00052 -0.00104
36 -0.01290 -0.00606 -0.00677 0.01736 0.00040 0.12158
37 0.05165 -0.03072 0.03751 0.02959 0.00013 -0.17376
38 -0.06280 0.00591 0.00043 0.01615 0.00057 -0.02945
39 0.14829 -0.02875 0.05307 0.03338 -0.00151 -0.28838
40 0.00037 0.02699 -0.00524 0.00495 -0.00056 -0.00521
41 -0.00895 -0.07859 0.01629 -0.03676 0.02224 0.01914
42 0.05667 0.14881 -0.02688 -0.00560 0.00725 -0.00976
43 -0.00263 -0.01276 0.00225 -0.00362 0.00110 0.00231
44 0.03113 0.09472 -0.01506 0.02697 -0.01150 -0.02404
45 -0.00836 -0.02494 0.00411 -0.00512 0.00084 0.00425
46 -0.00234 -0.00591 0.00107 0.00021 -0.00073 0.00145
47 -0.02772 -0.03797 0.00518 0.00885 -0.00665 0.00318
48 -0.04917 -0.08048 0.01360 0.01074 -0.00713 0.00680
49 -0.30640 0.07344 -0.09098 0.00951 0.00174 -0.18053
50 -0.34120 0.09066 -0.07869 0.00306 0.00138 -0.17669
51 -0.05053 0.04393 0.00410 0.00485 0.00144 -0.03375
52 -0.24994 0.26648 0.62578 -0.01370 -0.01837 -0.04241
53 -0.02255 -0.02171 -0.15077 0.00595 0.00365 -0.01742
54 -0.04371 0.02208 -0.41827 0.09673 0.01751 -0.08692
55 0.02586 -0.07989 -0.38145 0.00846 0.00677 -0.01569
56 -0.00473 0.01132 0.04755 -0.00114 -0.00106 0.00116
57 -0.02074 0.04813 0.19548 -0.00958 -0.00393 0.01439
58 -0.01893 0.00400 -0.00047 0.37048 0.12686 -0.01645
59 0.02171 -0.00506 -0.01374 -0.19485 -0.53264 -0.03068
60 0.00673 0.00612 0.01421 -0.21171 0.37526 0.04287
61 -0.01788 -0.02227 0.00542 0.23960 -0.38780 0.11672
62 0.00754 -0.01611 -0.01280 -0.19133 -0.47417 -0.00673
63 0.02201 0.00184 -0.01415 -0.36576 -0.21011 -0.09573
64 -0.01420 -0.01800 0.01716 0.13805 -0.05367 0.11560
65 0.01974 0.00819 -0.00931 -0.47834 0.25489 -0.07392
66 0.00032 -0.01471 0.01054 -0.16906 0.08762 0.08141
55 56 57 58 59 60
Frequency 1499.25 1504.71 1514.50 1544.47 1580.45 3001.40
1 -0.02459 0.00562 0.01361 0.00443 -0.00832 0.00005
2 0.03521 -0.00783 -0.02674 -0.01410 0.02017 -0.00003
3 -0.05734 0.01288 0.03738 0.01659 -0.02591 0.00007
4 0.00885 -0.00175 0.01581 0.00901 0.00772 -0.00018
5 -0.09742 0.02078 0.11058 0.06327 -0.06354 -0.00005
6 0.08946 -0.01869 -0.06813 -0.03815 0.05811 -0.00015
7 0.01916 -0.00355 -0.02536 -0.00998 0.00415 0.00007
8 0.05105 -0.00985 -0.06497 -0.03069 0.02161 0.00008
9 -0.01705 0.00342 0.02040 0.01208 -0.01173 0.00001
10 -0.00719 -0.00998 0.02387 -0.00219 0.01457 0.00014
11 -0.06897 0.00603 0.03210 -0.07403 0.12631 0.00034
12 0.05413 -0.01946 -0.00098 0.06255 -0.09767 -0.00012
13 0.02489 0.00642 -0.04490 0.01370 -0.04246 -0.00016
14 0.05467 0.00161 -0.05615 0.04692 -0.08907 -0.00030
15 -0.01881 0.00549 0.00278 -0.02312 0.03268 -0.00006
16 0.01193 -0.00481 0.01705 0.01592 0.00694 0.00016
17 0.00090 -0.00092 0.02369 0.00092 0.02735 -0.00175
18 0.02697 -0.00713 0.00871 0.03243 -0.01052 0.00055
19 -0.00265 0.00095 0.00118 -0.00214 0.00362 -0.00005
20 -0.00005 0.00142 -0.00066 0.00027 -0.00025 -0.00006
21 -0.00408 0.00016 -0.00115 -0.00332 -0.00073 0.00001
22 -0.03523 -0.00647 -0.03510 -0.04164 -0.04153 -0.00095
23 -0.06118 -0.01531 -0.06547 -0.06640 -0.07966 -0.00140
24 -0.01039 0.01068 0.00305 -0.02571 0.01073 -0.00104
25 0.00318 0.00862 -0.00025 0.00734 0.00329 -0.00117
26 0.01472 0.00223 0.00960 0.01126 0.00950 0.00264
27 0.01117 0.00728 0.00435 0.01274 0.00509 0.00218
28 -0.01094 0.03499 -0.01686 0.00370 -0.00184 -0.03010
29 0.01403 -0.00118 0.01195 0.00844 0.00663 0.04099
30 0.01866 0.04316 0.00719 0.00819 0.00606 -0.01491
31 0.03871 -0.00284 0.04308 0.05035 0.04843 0.00009
32 0.06093 0.00475 0.06379 0.08519 0.09383 0.00026
33 0.01309 -0.01519 0.01527 0.02982 0.00488 0.00004
34 -0.03632 0.01630 -0.02755 -0.03732 -0.00523 0.00012
35 0.00325 -0.00198 -0.02067 -0.00212 -0.05569 0.00000
36 -0.06802 0.02980 -0.03028 -0.06359 0.04237 0.00020
37 0.00221 -0.03180 0.01955 0.01218 -0.04533 0.00038
38 0.00781 -0.00704 -0.01011 0.00248 -0.06100 0.00060
39 -0.00192 -0.05331 0.05163 0.01706 0.00430 0.00004
40 -0.00125 -0.00228 -0.00469 -0.00368 -0.00863 -0.00001
41 0.06987 0.03458 0.10215 -0.13027 -0.05599 -0.00030
42 0.04755 0.00315 0.04574 -0.05812 -0.04178 -0.00001
43 0.00404 0.00188 0.00577 -0.00330 0.00019 -0.00002
44 -0.03536 -0.02139 -0.05668 0.05832 0.01516 0.00012
45 0.00233 0.00251 0.00424 0.00151 0.00385 -0.00001
46 -0.00203 0.00009 -0.00218 0.00442 0.00340 0.00006
47 -0.02890 -0.00685 -0.03437 0.04188 0.02293 -0.00010
48 -0.03940 -0.00513 -0.04405 0.04578 0.02528 0.00004
49 -0.03453 -0.01572 0.09828 -0.04470 0.06195 0.00057
50 -0.01546 -0.01906 0.08973 -0.00911 0.02703 -0.00046
51 -0.03390 0.00232 0.02393 -0.03544 0.06725 0.00128
52 -0.07195 0.01928 0.04966 -0.06769 0.09920 0.00101
53 -0.00861 -0.00476 0.01391 -0.01009 0.01506 0.02567
54 -0.14761 -0.01708 -0.07401 -0.14830 -0.03057 -0.00207
55 0.00874 -0.01107 0.01045 0.00709 0.00277 0.00041
56 -0.00123 0.00135 -0.00042 -0.00099 0.00094 -0.00029
57 0.00562 0.00532 -0.00708 0.00447 -0.00571 -0.00001
58 0.11384 0.30518 0.02779 0.06121 0.03444 -0.21950
59 -0.02252 0.04965 -0.02177 -0.04160 -0.02113 -0.16552
60 -0.09413 -0.34831 -0.00693 -0.01708 -0.00925 -0.19749
61 0.06978 -0.37333 0.13739 -0.05023 0.00508 0.37561
62 -0.03536 -0.05250 -0.01197 -0.05447 -0.02528 -0.51603
63 -0.08372 0.23537 -0.11471 -0.02016 -0.03327 0.55883
64 0.02014 -0.45101 0.10893 -0.04187 0.00190 0.22610
65 -0.15970 0.01600 -0.13608 -0.01099 -0.03392 0.16543
66 -0.08405 -0.50800 0.03562 -0.05725 -0.02099 -0.21238
61 62 63 64 65 66
Frequency 3057.42 3071.87 3103.37 3225.72 3281.97 3811.25
1 0.00008 0.00002 0.00002 -0.00015 0.00011 -0.00001
2 0.00001 -0.00001 -0.00000 -0.00072 0.00015 -0.00003
3 0.00009 0.00003 0.00002 0.00038 0.00002 0.00001
4 -0.00015 -0.00008 -0.00007 -0.00043 -0.00027 0.00010
5 0.00005 -0.00002 -0.00004 0.00082 -0.00103 0.00010
6 -0.00006 -0.00007 -0.00003 -0.00119 0.00047 -0.00001
7 0.00007 0.00003 0.00003 0.00014 -0.00020 -0.00003
8 0.00004 0.00003 0.00004 0.00000 0.00030 -0.00004
9 0.00000 0.00001 -0.00000 0.00020 -0.00050 -0.00000
10 -0.00040 0.00004 0.00003 -0.00168 -0.00104 0.00000
11 -0.00063 0.00008 0.00013 -0.00269 0.00088 0.00002
12 0.00049 -0.00004 -0.00007 0.00022 -0.00248 0.00012
13 0.00088 -0.00015 -0.00007 -0.03158 0.00008 -0.00007
14 -0.00149 0.00009 -0.00014 0.04229 0.00166 0.00023
15 0.00120 -0.00020 0.00002 -0.06327 -0.00112 -0.00002
16 0.00754 -0.00025 0.00024 0.00202 -0.00014 -0.00061
17 0.07988 -0.00268 0.00119 0.00213 0.00033 -0.00220
18 -0.00767 0.00018 -0.00020 0.00070 0.00006 0.00027
19 -0.00171 -0.00001 -0.00012 0.00008 0.00014 -0.00216
20 -0.00039 0.00002 -0.00002 0.00010 0.00021 -0.06022
21 0.00083 0.00000 0.00005 -0.00012 -0.00004 -0.00499
22 0.00083 -0.00035 -0.00026 0.00009 0.00046 -0.00012
23 0.00092 -0.00003 -0.00019 0.00006 0.00110 0.00007
24 0.00022 -0.00082 0.00000 0.00036 -0.00036 -0.00001
25 -0.00004 -0.00024 0.00052 -0.00006 -0.00012 0.00005
26 -0.00035 0.00059 -0.00003 0.00001 -0.00009 0.00003
27 -0.00007 0.00089 -0.00026 -0.00010 -0.00004 0.00006
28 -0.00179 0.00946 0.07288 0.00001 -0.00004 0.00001
29 -0.00042 -0.02378 0.05175 0.00001 -0.00005 -0.00003
30 0.00192 0.07884 0.00538 -0.00014 -0.00010 -0.00001
31 -0.00059 0.00006 -0.00023 -0.00032 0.00134 -0.00004
32 -0.00061 -0.00004 -0.00023 -0.00049 0.00107 0.00005
33 0.00008 0.00006 -0.00016 -0.00010 0.00182 -0.00005
34 0.00015 0.00008 0.00008 0.00087 -0.02728 -0.00010
35 0.00060 0.00003 -0.00008 0.00112 -0.07550 -0.00019
36 -0.00016 0.00010 0.00017 0.00080 0.02145 0.00006
37 -0.00175 0.00049 0.00024 -0.00483 0.31517 0.00084
38 -0.00469 0.00136 0.00076 -0.01430 0.86668 0.00263
39 0.00132 -0.00005 -0.00037 0.00277 -0.24290 -0.00068
40 -0.00003 0.00003 0.00003 0.00001 -0.00011 0.00001
41 0.00005 0.00015 -0.00010 0.00010 -0.00098 0.00004
42 0.00033 0.00041 0.00000 -0.00001 0.00010 -0.00009
43 -0.00000 -0.00001 0.00000 -0.00001 0.00020 0.00000
44 0.00008 -0.00010 0.00008 -0.00001 0.00042 -0.00003
45 -0.00010 -0.00007 -0.00001 0.00000 0.00022 0.00003
46 -0.00001 0.00007 -0.00013 -0.00002 0.00001 0.00000
47 -0.00010 -0.00039 0.00031 -0.00006 0.00014 -0.00001
48 -0.00014 -0.00027 0.00002 -0.00008 -0.00010 0.00003
49 -0.00593 0.00086 -0.00019 0.37880 0.00338 0.00052
50 0.01214 -0.00143 0.00017 -0.47028 -0.00760 -0.00064
51 -0.01851 0.00202 -0.00059 0.73871 0.01230 0.00024
52 -0.06705 0.00242 -0.00083 -0.00440 -0.00037 0.00191
53 -0.94943 0.03034 -0.01359 -0.02219 -0.00600 0.01462
54 0.07764 -0.00320 0.00134 0.00087 0.00041 -0.00158
55 0.00319 -0.00000 0.00023 0.00028 -0.00017 0.04013
56 0.01654 -0.00030 0.00025 -0.00029 -0.00271 0.96253
57 -0.00063 -0.00003 -0.00008 -0.00026 -0.00029 0.07645
58 -0.01018 -0.35397 -0.46590 0.00074 0.00085 0.00014
59 -0.00892 -0.28778 -0.36160 0.00052 0.00087 0.00011
60 -0.00915 -0.29022 -0.40751 0.00056 0.00093 0.00013
61 0.00409 -0.20079 0.00474 0.00013 0.00003 -0.00011
62 -0.00549 0.27284 0.02946 -0.00016 -0.00019 0.00005
63 0.00490 -0.29427 -0.01770 0.00021 0.00002 0.00001
64 0.02679 0.44776 -0.40810 -0.00104 -0.00019 -0.00017
65 0.01771 0.29452 -0.28343 -0.00099 -0.00016 -0.00003
66 -0.02201 -0.35839 0.36684 0.00102 0.00018 0.00014
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -23.823 || 0.117 -0.099 -0.230
2 -17.765 || -0.097 0.082 -0.058
3 8.053 || 0.144 0.035 0.135
4 14.849 || -0.251 -0.061 -0.076
5 23.001 || 0.050 -0.170 -0.032
6 34.696 || 0.045 0.232 -0.141
7 46.016 || 0.067 -0.000 -0.150
8 54.480 || 0.020 0.027 -0.067
9 65.413 || 0.013 -0.018 0.013
10 103.598 || -0.017 0.111 0.185
11 134.394 || -0.045 0.217 -0.201
12 141.695 || 0.088 0.098 -0.010
13 160.241 || -0.102 -0.090 0.024
14 166.767 || 0.156 0.215 -0.029
15 189.134 || 0.290 0.093 -0.010
16 249.648 || 0.386 -0.121 0.636
17 256.936 || -0.196 0.058 -0.304
18 316.010 || 0.032 0.073 -0.020
19 335.092 || -0.047 -0.110 0.015
20 349.479 || 0.119 -0.092 0.027
21 357.961 || -0.062 0.016 0.186
22 400.010 || -0.177 -0.123 -0.253
23 459.498 || -0.064 -0.068 0.024
24 516.438 || -0.018 -0.085 -0.221
25 571.877 || 0.588 0.417 0.210
26 591.026 || -0.352 -0.320 -0.273
27 602.108 || -0.010 -0.266 0.136
28 649.719 || 1.512 0.419 -0.536
29 685.937 || 0.114 -0.512 0.647
30 718.434 || -0.056 0.448 0.318
31 724.595 || -0.261 -0.058 -0.418
32 767.173 || 1.876 -0.516 -1.340
33 792.009 || -0.507 0.174 0.311
34 801.667 || -0.592 0.059 0.163
35 817.554 || -0.495 0.217 0.220
36 840.749 || 0.126 0.418 -0.026
37 919.708 || 0.217 -0.054 0.674
38 1011.002 || 0.912 -0.492 -0.540
39 1046.718 || 0.597 0.412 1.092
40 1059.748 || 0.118 0.178 0.035
41 1124.258 || 0.476 0.329 0.440
42 1162.911 || -0.090 -0.093 0.095
43 1179.754 || -0.737 -1.415 -0.369
44 1209.167 || -0.832 0.199 0.203
45 1218.251 || 0.352 0.891 0.213
46 1221.431 || 0.343 0.645 0.551
47 1324.133 || -1.349 0.096 -1.582
48 1341.134 || 2.127 1.426 2.483
49 1359.726 || -0.458 0.006 -0.126
50 1368.539 || -0.025 -1.297 2.222
51 1384.977 || -1.134 0.044 0.043
52 1458.126 || 0.013 0.424 0.303
53 1485.806 || -0.148 0.015 0.264
54 1496.079 || -0.262 0.112 -0.063
55 1499.248 || -0.056 0.618 -1.962
56 1504.708 || 0.193 -0.657 0.446
57 1514.502 || 0.206 2.578 -0.464
58 1544.467 || 0.122 -1.337 -0.980
59 1580.454 || 0.285 -1.111 -0.576
60 3001.398 || -0.316 1.356 0.407
61 3057.419 || 0.286 1.039 -0.062
62 3071.870 || 0.181 0.193 1.085
63 3103.365 || 0.752 0.585 0.304
64 3225.725 || 0.080 0.180 -0.030
65 3281.968 || 0.151 0.386 -0.137
66 3811.252 || -0.154 0.419 0.198
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -23.823 || 0.003318 0.077 3.234 0.714
2 -17.765 || 0.000848 0.020 0.826 0.182
3 8.053 || 0.001745 0.040 1.701 0.376
4 14.849 || 0.003138 0.072 3.060 0.675
5 23.001 || 0.001405 0.032 1.370 0.302
6 34.696 || 0.003291 0.076 3.208 0.708
7 46.016 || 0.001167 0.027 1.137 0.251
8 54.480 || 0.000246 0.006 0.240 0.053
9 65.413 || 0.000029 0.001 0.028 0.006
10 103.598 || 0.002036 0.047 1.985 0.438
11 134.394 || 0.003875 0.089 3.777 0.834
12 141.695 || 0.000757 0.017 0.738 0.163
13 160.241 || 0.000822 0.019 0.801 0.177
14 166.767 || 0.003089 0.071 3.011 0.665
15 189.134 || 0.004028 0.093 3.926 0.867
16 249.648 || 0.024628 0.568 24.008 5.300
17 256.936 || 0.005814 0.134 5.667 1.251
18 316.010 || 0.000292 0.007 0.285 0.063
19 335.092 || 0.000636 0.015 0.620 0.137
20 349.479 || 0.001012 0.023 0.987 0.218
21 357.961 || 0.001686 0.039 1.643 0.363
22 400.010 || 0.004794 0.111 4.674 1.032
23 459.498 || 0.000402 0.009 0.392 0.087
24 516.438 || 0.002452 0.057 2.390 0.528
25 571.877 || 0.024411 0.563 23.797 5.253
26 591.026 || 0.013021 0.300 12.694 2.802
27 602.108 || 0.003885 0.090 3.787 0.836
28 649.719 || 0.119057 2.747 116.062 25.620
29 685.937 || 0.030065 0.694 29.309 6.470
30 718.434 || 0.013196 0.304 12.864 2.840
31 724.595 || 0.010672 0.246 10.403 2.296
32 767.173 || 0.241943 5.582 235.858 52.064
33 792.009 || 0.016620 0.383 16.202 3.577
34 801.667 || 0.016479 0.380 16.064 3.546
35 817.554 || 0.014750 0.340 14.379 3.174
36 840.749 || 0.008297 0.191 8.088 1.785
37 919.708 || 0.021858 0.504 21.308 4.704
38 1011.002 || 0.059212 1.366 57.723 12.742
39 1046.718 || 0.074500 1.719 72.627 16.032
40 1059.748 || 0.002026 0.047 1.975 0.436
41 1124.258 || 0.022910 0.529 22.334 4.930
42 1162.911 || 0.001110 0.026 1.082 0.239
43 1179.754 || 0.116196 2.681 113.273 25.004
44 1209.167 || 0.033491 0.773 32.649 7.207
45 1218.251 || 0.041735 0.963 40.685 8.981
46 1221.431 || 0.036287 0.837 35.374 7.809
47 1324.133 || 0.187775 4.332 183.052 40.407
48 1341.134 || 0.551416 12.722 537.547 118.659
49 1359.726 || 0.009807 0.226 9.560 2.110
50 1368.539 || 0.286942 6.620 279.726 61.747
51 1384.977 || 0.055913 1.290 54.506 12.032
52 1458.126 || 0.011806 0.272 11.509 2.541
53 1485.806 || 0.003975 0.092 3.875 0.855
54 1496.079 || 0.003690 0.085 3.598 0.794
55 1499.248 || 0.183531 4.234 178.915 39.494
56 1504.708 || 0.028987 0.669 28.258 6.238
57 1514.502 || 0.299279 6.905 291.752 64.402
58 1544.467 || 0.119806 2.764 116.793 25.781
59 1580.454 || 0.071425 1.648 69.628 15.370
60 3001.398 || 0.091193 2.104 88.899 19.624
61 3057.419 || 0.050535 1.166 49.264 10.875
62 3071.870 || 0.054050 1.247 52.691 11.631
63 3103.365 || 0.043387 1.001 42.296 9.336
64 3225.725 || 0.001718 0.040 1.674 0.370
65 3281.968 || 0.008261 0.191 8.053 1.778
66 3811.252 || 0.010333 0.238 10.073 2.223
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.1680D-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 8.52617D+00
2 -2.97067D+00 1.46970D+01
3 1.03080D+01 -1.35875D+01 2.48269D+01
4 -1.07228D+01 2.72654D+00 -8.56625D+00 3.15339D+01
5 2.73706D+00 -1.24628D+01 8.96539D+00 8.71231D+00 4.92513D+01
6 -8.49383D+00 8.94114D+00 -2.26334D+01 1.06438D+01 -1.49388D+01 4.21147D+01
7 2.47569D+00 8.49931D-01 2.72314D-01 -1.05344D+01 -9.18350D+00 6.63175D-01 8.40072D+00
8 8.57399D-02 -3.94719D+00 4.49304D+00 -8.89591D+00 -2.62373D+01 5.42914D+00 1.07412D+01 3.05075D+01
9 8.10581D-01 5.34249D+00 -1.42172D+00 5.44373D-01 5.37454D+00 -8.85864D+00 -2.84742D-01 -9.26796D+00 8.76273D+00
10 -7.39740D-01 2.63793D-01 -2.81415D+00 -6.97046D+00 -3.28537D-01 -5.52506D-01 -7.97431D-01 -2.85664D+00 -3.60108D-01 2.69458D+01
11 7.16001D-01 1.07678D+00 1.02939D+00 -2.43011D-01 -7.44998D+00 3.39319D-01 -3.13811D+00 -2.66139D+00 -6.09943D-01 1.10750D+01
12 -3.10135D+00 6.88732D-01 -2.90328D+00 -5.73661D-01 5.59265D-01 -6.99514D+00 -2.57676D-01 -4.16168D-01 1.32733D+00 1.07263D+01
13 1.03247D-02 -4.97157D-01 2.11411D-01 -2.02095D+00 -2.13134D+00 3.64109D-02 -5.21922D-02 -1.65253D-01 -3.42080D-01 -9.06749D+00
14 1.19039D-01 -4.72428D-01 5.02677D-01 -2.30891D+00 -1.23506D+00 -1.10783D+00 2.31308D-01 4.90840D-01 -7.78283D-02 -7.68109D+00
15 -2.57552D-01 -1.91236D-01 -2.60147D-02 -3.77280D-01 -1.44397D+00 4.94677D-01 -3.79713D-01 -2.24965D-01 -1.15293D-01 9.37301D-01
16 6.50069D-02 8.29607D-02 1.33159D-01 3.21866D-01 -3.12519D-01 -1.84422D-01 3.89439D-02 1.14443D-01 7.37793D-02 -1.08921D+00
17 4.54317D-02 1.33952D-01 -8.91201D-02 -2.92461D-01 -2.72556D-01 5.74754D-01 -1.28632D-01 -1.78698D-01 -1.10036D-01 -2.12738D+00
18 -8.42847D-02 7.03824D-04 -8.26096D-02 2.11700D-01 2.00028D-01 2.28220D-01 -1.16510D-01 -1.20536D-01 3.29963D-02 4.81844D-01
19 -8.76762D-02 -3.98019D-02 -1.04482D-01 1.82765D-01 8.01925D-02 3.44060D-02 -5.03397D-02 -3.28396D-02 -4.40903D-02 4.13310D-02
20 -5.24664D-03 1.40006D-02 -2.27974D-02 2.16430D-02 3.06080D-02 7.64183D-03 2.14084D-02 4.72019D-03 1.70826D-02 -1.46638D-01
21 8.40895D-02 -9.10783D-02 1.68981D-01 -1.76039D-01 1.66418D-01 -2.56998D-01 8.45086D-02 3.64535D-02 5.32033D-02 -6.98913D-02
22 2.36023D-02 -7.73971D-02 6.37806D-02 -2.63982D-01 -1.07195D-01 -1.36220D-01 9.46818D-02 1.71598D-01 -3.94730D-02 8.44381D-02
23 7.35960D-02 -1.96476D-01 2.68390D-01 -5.13350D-01 -2.77029D-01 -5.16092D-01 7.68212D-02 2.50247D-01 -9.27744D-02 6.65278D-01
24 -2.29227D-02 1.58233D-01 -1.27815D-01 2.19739D-01 -5.10234D-02 2.84431D-01 1.85210D-02 -1.11530D-02 2.25464D-02 -5.09871D-01
25 -4.36597D-02 5.99225D-02 -9.24658D-02 2.30726D-01 7.66198D-02 2.09979D-01 -1.04576D-01 -1.29408D-01 1.58939D-03 -2.36673D-01
26 -6.17866D-02 7.60087D-02 -1.07515D-01 2.43401D-01 -2.09786D-01 3.16403D-01 -2.97532D-02 1.01348D-01 -8.01065D-02 -8.52557D-02
27 -7.22737D-02 1.95457D-02 -9.21157D-02 2.67998D-01 1.52373D-01 1.76171D-01 -1.44059D-01 -1.96908D-01 1.42625D-03 -1.70744D-01
28 -2.37665D-02 1.10538D-02 -3.14883D-02 9.56382D-02 2.35130D-02 7.26696D-02 -4.24758D-02 -5.42593D-02 -1.11536D-02 -4.87515D-02
29 4.29481D-02 -2.64164D-02 5.71768D-02 -1.59687D-01 -5.91456D-02 -1.17471D-01 6.77903D-02 7.92708D-02 2.94585D-03 1.11332D-01
30 3.08097D-02 -1.75787D-02 5.03725D-02 -1.42854D-01 -8.08166D-02 -1.07270D-01 6.14347D-02 8.60013D-02 -1.07431D-03 7.98920D-02
31 -1.38813D-01 1.10931D-01 -1.61361D-01 8.60334D-01 3.54023D-01 7.49908D-02 -1.63229D-01 -3.29292D-01 1.40417D-01 -9.83106D-01
32 7.98459D-02 2.35537D-01 -1.07256D-01 6.95294D-01 3.29914D-01 9.24864D-01 -2.11271D-01 -4.36362D-01 8.68405D-02 -2.77487D-01
33 -2.09457D-01 -1.18903D-01 -1.89218D-01 2.52651D-01 9.49012D-01 4.26727D-02 -2.78848D-02 -2.83587D-01 1.57792D-01 -2.08922D+00
34 -5.03103D-02 -2.82702D-01 -1.57656D-01 -1.69786D+00 2.13032D-01 -2.16963D+00 6.10480D-02 4.21811D-01 -4.75086D-01 -7.24172D+00
35 -4.90577D-01 3.80828D-02 -4.00378D-01 -2.12325D-01 8.60949D-01 -1.12869D+00 -1.06556D-01 5.55170D-02 -1.44992D-01 1.64098D+00
36 7.80666D-02 -2.78031D-01 5.75279D-01 -1.96236D+00 -9.41149D-01 -2.65356D+00 1.09916D-01 8.64933D-01 -3.69997D-01 -5.40185D+00
37 1.14427D-01 -1.28300D-01 1.25961D-01 -3.72752D-01 6.35301D-01 5.36465D-01 -5.06092D-01 -3.00285D-01 -3.96424D-01 1.30772D+00
38 1.55212D-02 2.24055D-01 -1.27447D-01 -1.24025D-01 -1.17627D+00 -5.73681D-02 -3.88406D-01 2.81466D-01 -7.92356D-01 -8.21222D-01
39 -1.39489D-02 -2.54368D-01 2.46438D-01 8.49389D-01 4.70036D-01 -2.56677D-01 -3.39149D-01 -5.69008D-01 -7.40017D-03 3.14397D+00
40 -2.08419D-02 1.20981D-02 7.77537D-02 4.04293D-02 -9.07985D-02 -2.08533D-01 1.75949D-02 4.36859D-02 1.52632D-02 2.15669D-01
41 -9.36589D-02 -8.21552D-02 -5.04002D-02 1.99251D-01 5.36784D-01 2.88557D-02 -1.39340D-01 -3.21946D-01 9.43574D-02 -6.32091D-01
42 1.47744D-01 -4.77670D-03 1.65708D-01 -4.47917D-01 -1.49257D-01 -2.74450D-01 1.27996D-01 1.37327D-01 3.31326D-02 -7.64773D-03
43 -2.06177D-04 1.06750D-02 -1.82509D-02 -9.48121D-03 -9.08086D-03 3.07227D-02 -1.14974D-02 -7.03846D-03 -8.30182D-03 2.68565D-02
44 6.08756D-02 7.50132D-02 -6.19656D-03 -1.64616D-01 -3.04961D-01 -4.69955D-03 8.95234D-02 1.88343D-01 -4.08345D-02 7.62958D-02
45 -4.86648D-02 2.67909D-03 -4.75881D-02 1.00124D-01 3.90811D-02 7.86418D-02 -4.77658D-02 -5.07115D-02 -1.27154D-02 2.98887D-02
46 5.09958D-03 -3.46541D-03 -2.74104D-02 -1.41927D-03 6.26945D-02 5.26977D-02 -8.14098D-03 -2.83955D-02 4.72524D-03 -1.00508D-01
47 -9.34206D-03 1.47350D-02 -2.72707D-02 1.49464D-02 -4.66028D-02 1.25572D-02 1.20261D-02 4.33704D-02 -2.00950D-02 4.14246D-02
48 -8.19810D-02 2.69533D-02 -1.52368D-01 1.40479D-01 8.04105D-02 1.44095D-01 -4.00830D-02 -2.52696D-02 -3.25369D-02 -2.14187D-01
49 -5.61194D-01 -3.99713D-01 -2.57266D-01 -1.98098D-01 6.57665D-01 2.94982D-01 -1.13894D-02 1.78791D-02 8.84358D-03 1.46157D+00
50 -2.03995D-01 2.98902D-01 -4.52276D-01 9.42344D-01 -5.38342D-01 5.08814D-01 -1.19969D-02 3.20262D-01 -2.00429D-01 3.79036D+00
51 -3.62112D-01 -9.51368D-01 2.52207D-01 -3.89363D-02 -7.24294D-02 -1.33933D+00 1.04251D-01 1.03544D-01 1.33405D-01 -5.77321D-01
52 -3.07415D-02 4.61737D-03 -8.67058D-02 -2.28487D-01 -3.41287D-01 2.60027D-01 -9.81301D-02 -1.84610D-02 -9.72943D-02 -1.50964D-01
53 -7.48282D-02 2.90610D-02 -1.22639D-01 1.15902D-01 -9.14292D-02 1.85514D-01 -1.19161D-01 -1.10896D-01 -2.71657D-02 -1.62548D-01
54 8.58821D-03 6.52839D-03 -2.55512D-02 -2.25338D-01 -1.52268D-01 1.94861D-01 3.35223D-02 2.56581D-02 -7.19958D-02 -6.71856D-01
55 5.35139D-02 8.04937D-02 4.62776D-02 -1.95948D-01 -2.59742D-01 -1.27764D-01 3.22510D-02 7.14610D-02 2.62089D-02 -9.68813D-03
56 -1.77305D-02 -7.70023D-02 2.95975D-02 2.07266D-01 2.65901D-01 -6.75513D-02 -5.66912D-02 -9.88375D-02 6.58091D-03 -5.84887D-02
57 -5.61406D-02 7.68700D-02 -1.59775D-01 1.83871D-01 -4.55788D-03 2.93907D-01 -6.50127D-02 -6.67821D-02 -4.81510D-02 -1.42385D-02
58 1.94733D-02 -2.76281D-02 2.94975D-02 5.59942D-03 4.96663D-03 2.54543D-02 7.30312D-03 2.20605D-02 -2.08723D-02 -3.24274D-02
59 -4.20177D-02 2.23450D-02 -4.78369D-02 1.44385D-01 7.28237D-02 5.11795D-02 -8.13784D-02 -1.22480D-01 3.90757D-04 -5.97737D-02
60 -2.36077D-02 8.52217D-03 -3.54899D-02 8.79679D-02 -1.77008D-02 8.57578D-02 -3.08274D-02 -7.79993D-03 -1.87634D-02 -4.26417D-02
61 3.62590D-02 -3.76912D-02 6.72231D-02 -1.44037D-01 -6.49377D-02 -7.76967D-02 6.93539D-02 1.03472D-01 -1.24547D-02 6.92432D-02
62 -1.61568D-02 2.10926D-02 -2.30660D-02 1.02322D-01 4.70527D-02 4.01274D-02 -4.64261D-02 -7.01482D-02 2.19197D-03 -7.15713D-02
63 3.28807D-02 -2.58271D-03 3.13503D-02 -3.93939D-02 -3.20109D-02 -2.38000D-02 2.28300D-02 5.17339D-02 3.51191D-03 2.21854D-02
64 3.54036D-02 -1.97044D-02 4.33748D-02 -9.33726D-02 -2.71204D-02 -5.46929D-02 4.37237D-02 6.41496D-02 -7.42560D-03 5.31467D-02
65 1.76210D-02 -2.08026D-02 4.50764D-02 -1.74196D-02 8.24922D-02 -9.64811D-02 -2.11850D-02 -7.27871D-02 2.10877D-02 -6.64511D-03
66 1.07724D-02 -1.54104D-02 1.60367D-02 -4.87614D-03 -3.35191D-02 1.89809D-02 4.48030D-03 4.17824D-02 -1.39731D-02 -1.03308D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 4.67297D+01
12 -1.73617D+01 4.16538D+01
13 -6.97761D+00 2.29347D-01 3.57848D+01
14 -2.28021D+01 6.77599D+00 1.10280D+01 4.48324D+01
15 8.57838D+00 -9.44013D+00 1.50482D+01 -1.88498D+01 3.73155D+01
16 -1.53741D+00 4.01293D-01 -1.36220D+01 -3.39463D+00 -5.71542D+00 2.65936D+01
17 -1.37836D+00 -1.14366D+00 -4.02557D+00 -9.17717D+00 -6.31400D-01 7.58506D+00 5.24756D+01
18 -1.45785D+00 1.43721D+00 -6.59523D+00 4.25052D-01 -9.14931D+00 8.46666D+00 -3.37246D+00 3.60377D+01
19 8.15596D-01 -3.56176D-01 -3.67491D+00 -2.74227D-01 2.20654D-01 -3.90929D+00 -8.82392D-01 2.23609D-01 9.76006D+00
20 3.21370D-02 -2.92948D-02 -2.98399D-01 7.40199D-01 3.11142D-01 9.56546D-01 -6.05489D+00 -6.64182D-01 1.13353D+00 3.67983D+01
21 3.26047D-01 -2.29655D-01 2.40638D-01 -1.39177D-01 1.03779D+00 4.91154D-01 2.14770D-01 -3.37930D+00 -3.68380D+00 2.93834D+00
22 -1.95978D-01 2.65539D-01 -9.77126D-01 4.72928D-01 -1.28533D+00 -3.95475D+00 -7.73869D-01 2.59973D-01 -8.95803D-01 -2.81009D-01
23 -2.26837D-04 1.39536D+00 5.31299D-02 5.10538D-01 -1.62233D+00 -1.43985D+00 -8.42648D+00 2.25915D+00 -3.84013D-01 6.05510D-01
24 -4.09521D-01 -7.47726D-01 -1.98291D-01 -1.22212D-01 -8.58657D-01 -6.05766D-01 3.74030D+00 -1.56821D+01 1.95675D+00 -5.09579D-02
25 -4.39058D-01 9.95057D-02 4.85520D-01 3.86390D-01 -3.08841D-02 -3.31375D-01 -4.73869D-01 -1.09838D+00 2.91831D-01 1.68455D-03
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54 -9.04008D-01 -9.04635D-02 -1.40860D+00 1.24124D-01 4.22304D-02 2.21597D-01 -1.19030D-01 7.50962D-02 1.42459D-01 4.39678D-01
55 1.88557D-01 3.47885D-01 1.47977D-01 -3.77335D-01 -1.21688D-01 -5.67223D-02 9.98271D-02 -7.70230D-02 -9.95800D-02 9.07787D-02
56 -1.26182D-01 2.09670D-02 -5.44938D-02 -4.88690D-03 -4.72957D-02 3.82762D-02 6.78872D-02 3.57073D-01 -6.96842D-02 4.02261D-02
57 1.18605D-01 4.17255D-01 -1.49124D-02 4.71744D-02 2.07671D-01 -2.32741D-01 -3.99537D-02 1.10785D-01 -5.55122D-02 -3.93831D-03
58 9.00277D-02 1.89370D-01 1.49943D-01 -2.29948D-02 2.80043D-02 -5.38206D-02 1.00830D-01 1.49866D-02 -3.51418D-02 -1.98575D-02
59 1.08708D-01 6.13133D-02 -3.83951D-02 -2.12813D-01 -9.50789D-02 -1.70655D-01 -6.58738D-02 2.01010D-02 -3.64908D-02 6.64437D-03
60 1.92763D-01 1.30281D-01 -1.02162D-01 -2.17869D-01 -1.46946D-01 -1.43029D-01 -9.54606D-02 4.84132D-02 9.46681D-05 -1.45174D-02
61 2.43078D-02 1.51581D-01 -7.73242D-02 7.72687D-02 1.61972D-02 1.07479D-01 6.83425D-02 6.01732D-02 2.23298D-02 5.92809D-02
62 -2.34125D-01 -2.88173D-01 -3.95138D-02 3.51861D-03 4.42274D-02 -3.66785D-02 -4.92884D-02 -1.60224D-02 -7.39884D-03 1.02675D-02
63 -1.90873D-01 -2.87448D-02 -3.26401D-03 3.15524D-02 -3.32352D-02 6.48076D-02 -5.46138D-02 -6.22997D-02 -2.29402D-02 -3.93952D-02
64 1.32270D-01 5.20786D-02 6.05669D-02 6.99821D-02 1.95934D-01 9.30451D-02 3.67605D-02 9.01701D-02 1.02633D-01 7.27589D-02
65 1.92624D-03 -5.36564D-02 2.40934D-01 -3.05418D-02 -4.91703D-02 -1.00053D-01 1.21969D-02 -3.58465D-02 -3.79017D-05 -6.37881D-02
66 -1.16710D-01 -1.44804D-01 4.15925D-02 -2.89371D-02 -1.00551D-01 -3.00367D-02 -1.49965D-02 -5.53344D-02 -1.59787D-02 2.95183D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 5.78427D+01
42 5.94692D+00 4.82778D+01
43 2.68231D+00 -1.06088D+00 2.33012D+00
44 -3.11669D+01 3.21605D+00 -3.43767D+00 3.76177D+01
45 3.55349D+00 -9.21802D+00 1.14701D+00 -1.67057D+00 7.96319D+00
46 -8.50826D-01 -1.54302D+00 1.66754D+00 5.61912D-01 3.57505D-01 2.06239D+00
47 -1.59052D+01 -1.07583D+01 9.09120D-02 -5.82092D+00 -4.67307D+00 4.64293D-01 2.02728D+01
48 -1.11339D+01 -2.52382D+01 4.51908D-01 -3.40883D+00 1.32633D+00 1.73248D+00 1.51122D+01 2.61689D+01
49 7.47383D-01 1.00092D-01 1.97459D-02 -3.86542D-01 5.46820D-02 -4.18338D-02 -1.79467D-01 -2.62319D-01 8.87116D+01
50 -3.68211D-02 3.01482D-01 1.63069D-02 8.43836D-03 4.54653D-03 -3.42536D-02 -8.61642D-02 -9.39479D-02 -4.92367D+01 1.19901D+02
51 -2.62747D-01 1.27827D-01 -2.68738D-02 2.11838D-01 -1.64682D-02 -3.85041D-02 -6.21747D-02 -9.48255D-02 1.09832D+02 -1.30134D+02
52 -6.58568D-02 -8.52301D-02 4.42053D-03 1.16517D-02 5.07521D-02 -3.90787D-03 3.56450D-02 8.23773D-02 -1.18047D-01 1.40135D+00
53 -6.12413D-02 -2.61444D-01 1.56573D-02 -1.16155D-01 1.07552D-01 3.29714D-02 8.11334D-02 1.31278D-01 -2.28442D-01 9.05061D-01
54 2.02049D-01 1.51275D-02 -9.50254D-02 1.04115D-01 -1.34658D-01 -1.03048D-01 -5.68011D-02 -1.56593D-01 1.17212D+00 -2.99932D-01
55 -2.43247D-01 2.36631D-01 -4.28530D-02 1.87934D-01 -7.66276D-02 -1.84628D-02 1.60696D-02 -8.61005D-02 -1.33594D-01 3.62217D-02
56 1.19018D-01 -1.32854D-01 6.49330D-03 -6.68379D-02 3.97744D-02 2.96464D-03 -2.36317D-02 2.64082D-02 2.01564D-01 -1.99452D-01
57 5.46469D-02 -2.00947D-01 -1.23055D-02 -2.32332D-03 4.02458D-02 3.42607D-02 1.08520D-02 7.10398D-02 -1.81903D-01 1.73328D-01
58 6.90433D-02 1.71195D-02 -2.97655D-03 -3.05811D-02 2.45901D-03 6.80383D-02 -7.86286D-02 3.55445D-02 1.12025D-02 5.39461D-02
59 7.74498D-02 -2.54799D-01 -1.39994D-02 1.75593D-03 5.66858D-02 9.07992D-02 2.03742D-02 1.61798D-01 5.61893D-02 -6.36012D-02
60 -4.09039D-02 -2.57003D-01 1.82590D-02 -1.19906D-02 6.20079D-02 -5.48041D-02 9.39697D-02 8.88741D-02 9.55398D-03 -2.74118D-02
61 -8.81867D-02 3.18948D-01 -1.24162D-02 -1.93005D-02 -7.05790D-02 3.29974D-02 -2.09557D-01 -1.35083D-01 1.23831D-01 -5.70135D-02
62 2.64663D-01 1.47323D-01 4.22703D-03 -1.37942D-01 -4.04183D-02 4.19319D-02 -1.36532D-01 -1.45952D-01 2.57937D-02 -2.17328D-02
63 -1.25422D-01 -3.80854D-01 4.50481D-03 7.73682D-02 8.39882D-02 -1.12019D-02 1.98815D-01 2.12501D-01 2.26100D-02 4.77242D-02
64 1.82530D-01 6.93365D-01 3.18959D-03 -2.49285D-01 -1.64672D-01 4.20536D-02 -4.58262D-01 -4.54828D-01 7.57012D-03 6.19096D-02
65 -3.93469D-01 -6.03936D-01 -1.98177D-03 1.97376D-01 1.06316D-01 1.53663D-01 -2.77990D-01 3.11843D-01 -9.43007D-02 3.78509D-03
66 -1.14004D-01 -4.76263D-02 3.71248D-02 1.56847D-02 1.34860D-02 -2.08206D-01 3.92587D-01 -4.40086D-02 1.02766D-02 -9.36487D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 2.24960D+02
52 1.31863D+00 6.18949D+01
53 1.70652D-02 1.77708D+01 3.25420D+02
54 1.14200D-01 -6.50836D+00 -2.12453D+01 5.81613D+01
55 8.21674D-02 -4.96029D+00 3.04065D+00 3.27593D+00 3.89684D+01
56 -1.38596D-01 2.63552D+00 1.50424D+00 -1.65609D+00 1.92842D+01 5.13706D+02
57 5.62179D-02 2.45116D+00 -1.05445D+00 -6.43915D-01 -1.81029D+01 4.16471D+01 1.65534D+01
58 1.10945D-01 -1.06061D-01 2.76858D-02 5.89642D-02 -1.55395D-02 4.01608D-02 2.97609D-02 1.73620D+02
59 -8.92964D-02 2.24324D-01 1.32736D-01 -1.62188D-01 -1.02598D-01 5.80424D-02 -1.39189D-03 9.07068D+01 1.26499D+02
60 -1.60195D-02 -4.02171D-02 2.17793D-01 1.27885D-01 -6.80951D-02 1.25839D-02 2.42570D-02 1.01700D+02 8.59375D+01 1.38730D+02
61 -5.31925D-02 -4.77010D-02 -2.13658D-01 2.84883D-01 6.49899D-02 -5.18069D-02 -2.25854D-02 -8.03790D+00 1.20704D+01 -1.47194D+01
62 -5.25268D-02 3.16218D-01 1.70099D-01 -3.70142D-01 -3.64613D-02 3.67441D-02 1.60813D-02 -6.93830D+00 1.20839D+01 -9.94348D+00
63 2.47041D-02 2.62790D-02 2.14676D-02 -2.83470D-01 2.08417D-02 -1.72478D-02 9.43165D-02 -6.08869D+00 1.05418D+01 -1.09379D+01
64 5.33053D-02 -5.47311D-02 -5.21030D-02 -6.37429D-02 6.00519D-02 -3.20158D-02 -8.73577D-03 -1.24308D+01 -1.07108D+01 1.12396D+01
65 -8.18137D-02 -1.95549D-02 5.48187D-02 5.86276D-02 1.90012D-03 2.97006D-02 -3.32921D-02 -8.81255D+00 -6.06690D+00 9.12133D+00
66 -4.52210D-02 -1.19446D-02 -1.15480D-01 2.18733D-01 1.95362D-02 1.02212D-02 2.18294D-02 -1.27735D+01 -8.09606D+00 1.28679D+01
61 62 63 64 65 66
----- ----- ----- ----- -----
61 1.03532D+02
62 -7.74977D+01 1.51936D+02
63 7.58758D+01 -1.05142D+02 1.70651D+02
64 1.14756D+01 6.16317D+00 -9.08535D+00 1.79367D+02
65 -1.22322D+01 -7.23768D+00 9.58752D+00 8.50072D+01 1.14849D+02
66 1.32595D+01 1.23809D+01 -1.12155D+01 -1.12826D+02 -7.24082D+01 1.44907D+02
center of mass
--------------
x = -0.11441509 y = -0.08254843 z = 0.03893667
moments of inertia (a.u.)
------------------
4215.509473770298 -833.274621610968 -1138.130461218637
-833.274621610968 4202.770353828724 -244.818419263015
-1138.130461218637 -244.818419263015 2946.790579507016
Rotational Constants
--------------------
A= 0.028975 cm-1 ( 0.041688 K)
B= 0.014966 cm-1 ( 0.021532 K)
C= 0.011434 cm-1 ( 0.016451 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 93.493 kcal/mol ( 0.148990 au)
Thermal correction to Energy = 102.341 kcal/mol ( 0.163091 au)
Thermal correction to Enthalpy = 102.933 kcal/mol ( 0.164035 au)
Total Entropy = 119.669 cal/mol-K
- Translational = 41.981 cal/mol-K (mol. weight = 215.0304)
- Rotational = 32.139 cal/mol-K (symmetry # = 1)
- Vibrational = 45.548 cal/mol-K
Total Entropy = 50.927 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 44.968 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 0.01862 -0.00848 -0.01331 0.01820 -0.04503 0.09857
2 0.01341 -0.10747 -0.00417 0.02125 -0.03332 -0.04890
3 -0.03462 0.04163 -0.02341 0.02661 -0.02138 -0.06939
4 0.00128 0.00768 0.01083 0.01590 -0.05029 0.07855
5 0.01444 -0.08712 -0.01323 0.00362 -0.03425 -0.04035
6 -0.02649 0.04719 -0.03942 0.01673 -0.01969 -0.05548
7 -0.00142 0.03211 0.04483 0.01530 -0.06112 0.07284
8 0.01272 -0.09231 -0.03286 -0.00253 -0.02877 -0.03816
9 -0.03560 0.06144 -0.06031 -0.00421 -0.01555 -0.05559
10 -0.01685 -0.00261 -0.00145 0.01380 -0.04335 0.06087
11 0.01786 -0.05554 -0.00010 -0.01058 -0.04220 -0.03250
12 -0.00515 0.03639 -0.03330 0.03048 -0.02272 -0.03815
13 -0.01321 -0.02967 -0.03919 0.01455 -0.03143 0.06787
14 0.01991 -0.04941 0.02336 -0.00319 -0.04875 -0.03514
15 0.00565 0.02054 -0.01051 0.05367 -0.02731 -0.03723
16 -0.02788 -0.03826 -0.04950 0.01285 -0.02570 0.05359
17 0.02400 -0.01619 0.04449 -0.01456 -0.05886 -0.02834
18 0.03015 0.01041 -0.00779 0.06592 -0.03013 -0.01561
19 -0.01232 -0.03194 -0.04242 0.01468 -0.03050 0.06907
20 0.02890 0.00218 0.09596 -0.00155 -0.07397 -0.03251
21 0.05495 0.01089 -0.02537 0.06155 -0.02981 0.01438
22 -0.05482 -0.02505 -0.02841 0.00941 -0.02843 0.02391
23 0.02329 0.00048 0.01380 -0.04030 -0.05405 -0.01670
24 0.03007 0.01495 -0.01634 0.05884 -0.02879 -0.01228
25 -0.07482 -0.03901 -0.04557 0.00713 -0.01958 0.00470
26 0.02544 0.02553 0.01574 -0.05567 -0.05833 -0.00879
27 0.04468 0.00320 -0.00389 0.07506 -0.03215 -0.00370
28 -0.09221 -0.05704 -0.06862 0.00520 -0.00920 -0.01129
29 0.02229 0.01732 -0.02157 -0.06843 -0.04815 -0.00407
30 0.02983 -0.00536 0.02233 0.09061 -0.03477 -0.02792
31 -0.05760 0.00202 0.00925 0.00877 -0.04046 0.01780
32 0.02115 -0.00678 -0.00964 -0.04695 -0.04734 -0.01444
33 0.01866 0.03099 -0.03908 0.03544 -0.02414 -0.01378
34 -0.03783 0.01501 0.02509 0.01104 -0.04883 0.03688
35 0.01865 -0.03382 -0.01440 -0.03165 -0.04209 -0.02245
36 0.00217 0.04253 -0.04986 0.01982 -0.02086 -0.02476
37 -0.03970 0.03648 0.05492 0.01058 -0.05841 0.03238
38 0.01724 -0.03814 -0.03043 -0.03662 -0.03759 -0.02069
39 -0.00535 0.05502 -0.06848 0.00140 -0.01723 -0.02431
40 -0.08187 0.01847 0.03453 0.00563 -0.04499 -0.00948
41 0.02132 0.01347 -0.03157 -0.07077 -0.04518 -0.00336
42 0.02301 0.03673 -0.05287 0.02584 -0.02242 -0.00426
43 -0.07927 0.04453 0.07022 0.00565 -0.05722 -0.00985
44 0.02171 0.01710 -0.03003 -0.07238 -0.04610 -0.00246
45 0.02481 0.05044 -0.08008 0.00415 -0.01837 0.00826
46 -0.10385 0.00593 0.01953 0.00308 -0.03655 -0.03091
47 0.02102 0.02587 -0.05093 -0.08823 -0.04243 0.00461
48 0.02449 0.02782 -0.03698 0.03954 -0.02504 -0.00922
49 0.00147 -0.04353 -0.05987 0.01649 -0.02691 0.08484
50 0.01877 -0.06822 0.02892 0.01175 -0.04721 -0.04248
51 -0.00271 0.01600 0.00373 0.06200 -0.02871 -0.05064
52 -0.03011 -0.06136 -0.08115 0.01283 -0.01487 0.05400
53 0.02433 -0.01549 0.04860 -0.01303 -0.05995 -0.02893
54 0.03228 -0.00239 0.01504 0.08560 -0.03388 -0.02273
55 -0.00743 -0.01200 -0.01542 0.01506 -0.04022 0.07181
56 0.02878 0.00037 0.09621 -0.00026 -0.07376 -0.03316
57 0.05356 0.02213 -0.04574 0.04418 -0.02651 0.02120
58 -0.10646 -0.06685 -0.08065 0.00357 -0.00297 -0.02500
59 0.02450 0.03913 -0.01485 -0.07936 -0.05308 0.00181
60 0.04395 -0.01430 0.02978 0.10252 -0.03731 -0.01781
61 -0.08079 -0.07375 -0.09288 0.00678 -0.00297 0.00260
62 0.02086 -0.00122 -0.02074 -0.05595 -0.04553 -0.01039
63 0.02032 -0.01151 0.04038 0.10161 -0.03665 -0.04392
64 -0.10312 -0.04474 -0.05048 0.00373 -0.01348 -0.02414
65 0.01929 0.00907 -0.05661 -0.08005 -0.03852 0.00017
66 0.01487 0.00274 0.01704 0.08015 -0.03249 -0.03966
7 8 9 10 11 12
P.Frequency 42.13 54.65 64.37 104.39 135.27 141.86
1 -0.01546 -0.11446 -0.02498 -0.02679 0.05211 0.03953
2 0.02991 0.07538 0.04225 0.01730 0.02846 -0.01196
3 0.02039 0.09768 0.02863 0.04847 -0.02399 -0.00478
4 -0.00222 0.00327 -0.01717 -0.00511 0.01270 0.02660
5 0.01782 0.00093 0.02731 0.00400 0.01883 0.00768
6 0.00749 0.00071 0.01620 0.03034 -0.01241 0.01306
7 -0.00077 0.12090 -0.03802 -0.03427 0.00860 0.02630
8 0.01480 -0.07396 0.03683 0.02362 0.01071 0.01151
9 0.00199 -0.09450 0.02198 0.05591 -0.04715 0.02827
10 0.01049 0.00552 0.01265 0.04511 -0.02038 0.01385
11 0.00649 -0.00078 -0.00138 -0.02637 0.01485 0.02173
12 -0.00299 -0.00166 -0.00409 -0.01195 0.03206 0.00971
13 0.02333 0.00245 0.02633 0.03675 -0.04264 -0.05227
14 0.00128 0.00166 -0.00692 -0.02302 0.03343 0.06745
15 -0.00750 0.00245 -0.00365 -0.01038 0.06090 0.05633
16 0.03860 0.01049 0.03775 0.01812 -0.01903 0.00386
17 -0.02641 -0.00911 -0.02547 0.01077 -0.00273 0.00971
18 -0.01726 -0.00349 -0.00830 -0.00122 0.03464 -0.01004
19 0.02813 0.00390 0.03133 0.04084 -0.05311 -0.07609
20 -0.09132 -0.02449 -0.06419 0.12123 -0.03233 -0.05933
21 0.00903 -0.00539 0.00797 -0.02635 -0.00289 -0.09893
22 0.00201 0.00828 0.01038 0.04390 0.00334 0.04077
23 0.01338 -0.00517 -0.00752 -0.03267 -0.02359 0.00020
24 -0.00615 -0.00232 -0.00411 -0.01229 0.02646 -0.00716
25 -0.05519 0.01190 -0.02918 -0.00219 -0.00703 0.01653
26 0.06681 -0.00738 0.00705 -0.01270 -0.01745 0.01466
27 -0.01267 -0.00291 0.01653 0.00799 0.03081 -0.00109
28 -0.12827 0.02000 -0.07280 -0.05855 -0.02191 -0.01153
29 -0.02004 0.01002 0.01005 0.00066 0.09115 -0.03935
30 0.02907 -0.01832 -0.03393 -0.07339 -0.14200 0.04755
31 0.00753 0.00263 0.01664 0.05246 0.00529 0.06084
32 0.00831 -0.00164 -0.00985 -0.03769 -0.02455 -0.01147
33 0.00179 -0.00041 -0.01011 -0.01937 0.02102 -0.01607
34 0.01363 0.00837 0.02171 0.05840 -0.00197 0.08135
35 0.00761 -0.00435 -0.01219 -0.03804 -0.01299 -0.01448
36 -0.00418 -0.00426 -0.01108 -0.02420 0.01310 -0.03348
37 0.02336 0.00717 0.02246 0.04441 0.01632 0.11251
38 0.00294 -0.00414 -0.01379 -0.03135 -0.02673 -0.03180
39 -0.00909 -0.00491 -0.01427 -0.01970 -0.01049 -0.05514
40 0.02373 -0.01888 0.01564 -0.01421 0.02116 -0.01309
41 -0.00114 0.00925 -0.00317 -0.02216 -0.02942 0.00249
42 -0.00792 0.00776 -0.00775 0.00101 0.01826 0.00056
43 -0.05712 -0.02649 0.14972 -0.08432 0.00499 -0.04103
44 -0.01037 0.00955 0.00999 -0.02696 -0.03218 0.00197
45 -0.00772 0.02154 -0.02178 0.03487 0.01889 0.03134
46 0.12777 -0.03092 -0.11840 -0.01664 0.05126 -0.06848
47 -0.00328 0.01832 -0.00882 -0.00369 -0.02623 0.01677
48 -0.01091 0.00148 0.00402 -0.01354 0.01344 -0.00655
49 0.01404 -0.00194 0.01866 0.00961 -0.05314 -0.11263
50 0.01734 0.00753 0.00818 -0.01248 0.04774 0.11042
51 0.00734 0.00851 0.00980 0.01014 0.07583 0.11460
52 0.07250 0.02075 0.05811 -0.04130 0.00554 0.04610
53 -0.03149 -0.01016 -0.02832 0.01915 -0.00358 0.00649
54 -0.03908 -0.00650 -0.02174 0.03828 0.04828 0.00382
55 -0.01429 -0.00472 0.01741 0.10211 -0.08977 -0.17452
56 -0.08973 -0.02448 -0.06539 0.12150 -0.02930 -0.04920
57 0.01681 0.00046 0.03405 -0.06972 -0.01860 -0.16631
58 -0.16513 0.02318 -0.10913 -0.10596 -0.04913 -0.02762
59 0.02884 0.00632 0.02396 0.03649 0.15698 -0.06118
60 0.02585 -0.01850 -0.00545 -0.05264 -0.17161 0.08584
61 -0.20488 0.03440 -0.04366 -0.03044 0.03017 -0.01605
62 -0.05147 0.01025 -0.00330 -0.03377 0.01185 -0.01076
63 0.05299 -0.02827 -0.06748 -0.12672 -0.25567 0.07865
64 -0.06966 0.00873 -0.10141 -0.08811 -0.07357 -0.00687
65 -0.10041 0.02603 0.01077 0.00985 0.18567 -0.08919
66 0.03571 -0.01929 -0.06650 -0.09983 -0.12586 0.01281
13 14 15 16 17 18
P.Frequency 158.85 165.83 189.52 250.07 257.11 316.26
1 0.01410 -0.02973 0.00892 -0.00797 -0.04783 0.00336
2 0.02639 -0.05118 -0.03387 -0.02303 -0.05267 -0.00576
3 -0.01202 0.01579 -0.00111 -0.01767 -0.02108 -0.01256
4 -0.00636 0.00638 0.00751 -0.00867 -0.00578 -0.01836
5 0.00670 -0.01350 0.00528 0.00848 0.00508 -0.00145
6 -0.01510 0.02310 0.02220 0.00064 -0.00290 0.00047
7 -0.01791 0.03274 0.06066 0.02299 0.04206 -0.01104
8 0.00276 -0.00969 -0.01531 -0.00119 0.00332 -0.01222
9 -0.04409 0.07152 0.02403 0.00961 0.05130 -0.02316
10 -0.01253 0.01170 -0.03823 -0.03265 -0.01188 -0.03470
11 -0.01104 0.02286 0.05516 0.03519 0.05057 0.01643
12 0.01019 -0.01688 0.03930 0.01154 -0.02698 0.02270
13 -0.00111 -0.00226 0.02416 -0.03314 -0.00250 -0.04275
14 -0.01829 0.03294 0.01344 0.03669 0.06327 0.02575
15 0.00305 -0.00827 -0.01075 0.02859 -0.00165 0.02162
16 -0.00329 0.00490 0.03261 -0.00108 0.01168 -0.03075
17 -0.00975 0.01984 0.00032 0.00800 0.01888 0.00704
18 -0.00486 0.00198 -0.01720 0.00194 0.02625 0.01269
19 -0.00562 0.00821 0.01610 -0.01082 0.02506 0.02469
20 0.01870 -0.03888 0.02256 0.00153 -0.01361 0.00519
21 -0.02671 0.04333 -0.07314 -0.01264 0.07289 0.13493
22 0.00670 -0.01772 0.06008 0.02881 -0.00059 0.02842
23 -0.02412 0.04116 -0.01462 -0.01023 -0.02930 -0.00522
24 -0.01002 0.00802 -0.01473 -0.00943 0.00897 -0.01144
25 -0.00661 -0.00733 0.03477 0.02764 -0.00053 0.06808
26 -0.03663 0.01685 -0.00266 -0.02868 -0.09108 0.06851
27 0.01032 0.02307 -0.00431 0.00930 0.05945 -0.12201
28 -0.03359 0.02603 -0.05432 -0.02495 -0.01906 -0.01099
29 -0.05552 0.06811 -0.04421 -0.04940 -0.04894 -0.05013
30 0.00519 -0.01673 -0.03811 -0.01874 -0.02343 -0.04517
31 -0.00945 0.00538 -0.02368 0.01690 -0.01937 0.04682
32 -0.01194 0.02407 0.03840 -0.00890 -0.01511 -0.00696
33 0.00559 -0.01382 0.02719 -0.01796 -0.02584 -0.00033
34 -0.02838 0.03136 -0.09708 -0.01006 -0.01797 0.01001
35 -0.01031 0.02218 0.08304 0.01172 0.01549 0.00896
36 0.01932 -0.02914 0.06817 -0.00666 -0.04581 0.00243
37 -0.03436 0.04234 -0.12532 -0.01006 -0.03106 0.02530
38 -0.00817 0.01770 0.09621 0.00999 0.01249 0.00234
39 0.02205 -0.03510 0.07529 -0.01323 -0.07642 0.00171
40 0.02044 -0.01330 -0.01413 0.00559 0.00229 0.01132
41 0.02380 -0.01862 -0.00581 0.00597 0.01959 -0.01676
42 0.01873 -0.03417 0.01367 -0.01180 -0.02570 0.00319
43 0.03101 -0.04663 -0.00268 -0.00265 0.01758 -0.00432
44 0.02764 -0.02642 -0.00866 0.00692 0.02552 -0.01650
45 0.05383 -0.07927 -0.05261 0.01430 0.01853 0.02052
46 0.04531 -0.00713 -0.02161 -0.00084 0.02741 -0.03197
47 0.05330 -0.05260 -0.05720 0.02581 0.06363 -0.01018
48 -0.00616 -0.00851 0.05341 -0.02805 -0.06301 0.00241
49 -0.00190 0.00109 0.06464 -0.02983 0.00785 -0.07419
50 -0.02349 0.03869 -0.01073 0.04690 0.09279 0.04981
51 0.00042 -0.00682 -0.04771 0.03265 0.00993 0.05301
52 -0.01691 0.03173 0.03912 0.01715 0.04268 -0.03433
53 -0.00756 0.01507 0.00241 0.00543 0.01948 0.00822
54 0.00603 -0.02408 0.00115 -0.00741 0.05977 0.02525
55 -0.00390 0.00716 -0.02483 0.40764 -0.19224 -0.08618
56 0.02117 -0.04455 0.03178 -0.07687 0.02342 0.02692
57 -0.06119 0.12111 -0.17245 0.75515 -0.27630 -0.07890
58 -0.11776 -0.00399 -0.12089 -0.06254 -0.03173 -0.07335
59 -0.34137 -0.15199 -0.00166 0.00522 0.03637 -0.06951
60 0.36282 0.21944 -0.00178 -0.02612 -0.08750 0.04317
61 0.31777 0.31098 -0.06082 -0.05482 -0.05228 -0.02606
62 0.21080 0.26266 -0.07677 -0.09646 -0.13555 -0.01149
63 0.01216 -0.03191 -0.06464 -0.04278 -0.08254 0.00153
64 -0.32330 -0.20874 -0.05753 -0.00607 0.00415 -0.00373
65 -0.05916 0.12604 -0.09031 -0.07419 -0.01495 -0.16514
66 -0.33737 -0.24443 -0.07714 -0.01652 0.03000 -0.12842
19 20 21 22 23 24
P.Frequency 335.10 349.54 358.18 399.78 459.64 516.34
1 0.09753 0.00103 0.04176 0.00774 -0.03520 -0.05861
2 0.06241 0.02232 0.00422 0.01386 -0.00374 -0.01386
3 0.07772 0.00756 0.01047 0.00853 -0.00936 -0.08418
4 0.05325 0.04984 0.00358 0.00846 0.02506 -0.02048
5 0.00024 0.04123 0.02564 0.00512 -0.00143 0.07722
6 0.05506 -0.00019 0.03935 0.00143 -0.03259 -0.02782
7 0.01533 0.07145 0.04844 0.00820 0.01299 0.08661
8 0.00458 0.05716 0.00002 0.00848 0.02347 0.07057
9 0.02326 0.06788 0.02055 0.00374 0.02967 0.02744
10 0.02694 0.04811 -0.05967 0.00791 0.06093 -0.03803
11 -0.03889 0.02621 0.03571 -0.00116 -0.04825 -0.01956
12 0.03838 -0.04674 0.06016 -0.00342 -0.04886 0.05971
13 -0.01688 0.00850 0.00029 0.04978 0.03284 0.01629
14 -0.02481 0.02079 0.00766 -0.06098 -0.00806 -0.08305
15 0.02761 -0.07602 0.03823 -0.07913 0.06410 0.02992
16 -0.03321 -0.04193 0.02784 -0.04534 0.02587 -0.01235
17 0.00992 0.01065 -0.02636 0.02590 -0.03880 -0.03628
18 -0.00543 -0.02122 -0.00671 0.02809 0.07907 0.01383
19 -0.02041 -0.04311 0.05808 -0.09869 -0.04127 -0.02028
20 -0.00760 -0.00489 0.01806 -0.02205 0.01342 0.00590
21 0.03552 0.00154 -0.02253 0.02150 -0.02117 0.01519
22 -0.04338 -0.07949 -0.03449 0.03358 0.03708 0.00266
23 0.00549 -0.01480 -0.02011 0.01999 -0.04181 -0.02229
24 -0.02481 -0.02309 -0.01376 0.03375 0.06214 -0.00212
25 -0.00090 -0.03268 -0.06763 0.04803 0.05354 -0.01809
26 -0.05327 -0.01760 0.03281 0.02715 0.06875 -0.00019
27 -0.02196 -0.07879 -0.04179 0.04299 -0.03548 -0.00969
28 -0.00561 0.01020 0.02047 -0.01693 -0.00404 0.00265
29 -0.05655 -0.03209 0.04975 0.01064 0.01030 0.00363
30 -0.03451 -0.02836 0.03091 0.01316 -0.00421 0.00360
31 -0.03605 -0.04568 0.00346 0.07147 -0.11190 0.05485
32 0.01855 -0.02171 -0.06001 -0.01355 0.00410 -0.03093
33 -0.00889 0.01992 -0.02186 -0.02245 0.04547 -0.01190
34 -0.00347 -0.00042 -0.06930 -0.03227 -0.03199 0.02115
35 -0.03213 0.00230 -0.00841 0.04178 -0.02529 -0.07608
36 0.03049 -0.03129 0.02768 0.03392 -0.00636 0.03193
37 -0.01683 -0.05240 -0.07868 -0.13649 -0.01069 0.03078
38 -0.01699 0.01062 -0.01001 0.10073 -0.03643 -0.06461
39 0.06033 -0.07243 0.00862 0.10608 -0.01990 0.07718
40 -0.01733 -0.00781 -0.00145 0.02474 -0.06404 0.02759
41 0.04079 -0.02921 -0.05226 -0.03451 -0.01282 0.04095
42 -0.04813 0.04933 -0.04070 -0.03325 -0.01695 -0.00015
43 -0.02356 0.02754 0.01007 -0.00694 0.02669 -0.02571
44 0.03724 -0.02430 -0.04985 -0.03378 -0.00606 0.03739
45 -0.09681 0.07194 0.04247 0.02988 -0.02662 -0.05743
46 -0.00521 0.01301 -0.02082 -0.02183 0.01331 -0.00665
47 0.02551 -0.02926 0.02377 0.01924 0.02815 0.00737
48 -0.03809 0.05005 -0.10360 -0.07823 -0.05370 0.03420
49 -0.03531 0.04345 -0.00876 0.19581 0.00077 0.01780
50 -0.06878 -0.02610 0.01342 -0.18292 0.07782 -0.12465
51 0.01246 -0.12228 0.04573 -0.22941 0.13356 0.00231
52 -0.03866 -0.01587 0.03471 -0.06454 0.00971 -0.05986
53 0.00942 0.01149 -0.02650 0.02706 -0.03336 -0.03306
54 -0.02469 0.01404 0.01084 -0.00064 0.12610 0.00043
55 -0.04244 -0.00963 0.08593 -0.15184 0.02076 -0.00569
56 -0.00564 -0.01345 0.01992 -0.02214 0.00737 0.00848
57 0.02388 0.09376 -0.06999 0.06029 0.02066 -0.02763
58 -0.01643 0.03718 0.09955 -0.06611 -0.04835 0.02401
59 -0.03410 -0.06925 -0.02655 0.04900 0.01081 -0.01549
60 -0.04290 -0.02455 0.01088 0.03445 0.04555 -0.00288
61 -0.01836 0.00557 0.03120 -0.02146 -0.01203 0.00529
62 -0.07707 0.00528 0.11703 -0.01928 0.01912 0.02213
63 -0.04526 0.00959 0.08736 -0.01203 0.00889 0.01892
64 0.00202 0.01585 0.02390 -0.02086 -0.00038 0.00462
65 -0.05984 -0.03702 0.08099 -0.01819 -0.05538 0.01422
66 -0.02865 -0.02575 0.05867 -0.01420 -0.05334 0.01405
25 26 27 28 29 30
P.Frequency 571.95 590.82 601.74 650.06 686.14 718.36
1 0.04538 0.03351 -0.00144 -0.01534 -0.02437 -0.00134
2 0.01559 0.00665 -0.03408 -0.02928 0.00409 -0.02584
3 0.02852 -0.00441 0.01377 -0.00520 0.00411 -0.02210
4 -0.00651 -0.04419 -0.01961 -0.01068 0.04227 -0.03907
5 -0.00675 0.02745 -0.01230 0.00589 -0.02415 0.03786
6 0.03007 0.04032 0.02337 0.01387 -0.03807 0.03766
7 -0.00079 0.02146 -0.04237 -0.01816 -0.01757 0.00942
8 -0.02389 -0.01010 -0.03092 -0.00466 0.01719 0.00370
9 0.00428 -0.00354 -0.03959 -0.02825 0.00132 -0.03221
10 -0.03794 -0.09994 0.00340 0.01709 0.02757 0.04418
11 0.04354 0.05600 0.06909 0.02298 0.00751 -0.00526
12 -0.02050 0.05129 0.03475 0.04471 -0.01218 -0.00239
13 0.00617 0.00898 0.07256 0.10966 -0.02197 0.00158
14 -0.00185 -0.05087 0.05476 -0.02101 0.00913 -0.01468
15 -0.08985 -0.06586 0.02529 -0.00804 -0.02583 -0.04021
16 -0.00123 -0.02227 0.03480 0.11738 -0.07535 0.01229
17 -0.07116 -0.04420 0.01681 0.04118 -0.05656 -0.06816
18 -0.00221 0.00718 0.08837 -0.03165 0.06085 -0.02138
19 -0.05975 0.01612 -0.02034 -0.09008 0.03916 -0.02176
20 0.01849 0.00600 0.00095 0.01832 -0.00934 0.01403
21 0.04234 -0.02221 -0.03107 0.03181 -0.03182 0.00846
22 0.11593 -0.03605 -0.06891 -0.02105 -0.03605 -0.03413
23 -0.12172 0.03030 -0.01828 0.02282 -0.01913 0.01591
24 -0.00483 0.04916 0.03927 -0.02973 0.04348 0.01521
25 -0.04483 0.05949 -0.02694 -0.03164 -0.02940 -0.02176
26 0.00942 0.01121 0.00285 -0.02089 -0.01777 -0.02151
27 -0.00662 0.02254 -0.05424 -0.02120 -0.01755 -0.00040
28 0.00187 -0.00303 0.00740 0.01166 0.00639 0.00644
29 0.03770 -0.01128 -0.02051 -0.02381 -0.02040 -0.02048
30 0.02839 -0.00649 -0.02190 -0.01901 -0.01364 -0.01194
31 0.01425 -0.07275 0.03082 -0.01961 0.05040 0.02046
32 -0.03870 0.04084 -0.05548 0.03009 -0.00175 0.02857
33 -0.00109 0.03847 0.01357 0.00907 0.06985 0.07373
34 -0.01239 0.09358 0.04763 -0.01794 -0.01099 0.09504
35 0.02117 -0.02022 -0.02636 0.00946 0.10104 0.05461
36 -0.04783 -0.05610 -0.03239 0.05188 0.06396 0.02063
37 0.02821 0.29188 -0.21222 0.36974 0.38825 -0.33867
38 -0.01998 -0.12011 0.08206 -0.18418 -0.10414 0.28330
39 -0.14371 -0.15801 0.01570 -0.13483 -0.15133 0.27456
40 -0.01633 -0.04124 -0.00001 0.02424 0.07038 -0.01240
41 0.02767 -0.01688 0.02087 -0.00802 -0.00217 -0.02025
42 0.01202 0.00137 0.00736 -0.01097 0.00550 0.01151
43 0.00132 0.01373 -0.00606 -0.00798 -0.02618 0.00547
44 0.03223 -0.01288 0.02214 -0.01416 -0.01664 -0.03441
45 -0.04205 0.00826 -0.04451 0.01640 -0.03800 -0.01896
46 0.01144 0.01007 0.00123 -0.01265 -0.02828 -0.00224
47 0.01410 0.00779 0.02047 -0.00613 0.04232 0.03077
48 0.02919 -0.02441 0.01970 -0.01590 -0.01963 -0.02912
49 -0.06954 0.06806 0.34628 -0.09822 0.00926 -0.25437
50 0.14333 -0.06222 -0.09041 0.11900 0.03791 0.19916
51 0.04261 -0.10226 -0.20849 0.18558 -0.02323 0.22803
52 -0.04375 -0.02671 0.11262 0.04484 -0.01786 -0.02891
53 -0.05673 -0.04660 0.01747 0.05576 -0.06327 -0.06326
54 0.10895 -0.03133 0.16766 0.00971 0.08704 -0.00780
55 0.01996 0.06584 -0.01515 -0.11772 0.09967 0.08523
56 0.01530 0.00611 -0.00426 0.01681 -0.01246 0.01304
57 0.04115 -0.06143 0.03099 0.08794 -0.04179 -0.04003
58 0.07441 -0.07551 0.02843 0.03474 0.03054 0.01634
59 -0.02051 0.04046 -0.05107 -0.03619 -0.03699 -0.01835
60 -0.00135 0.02899 -0.01781 -0.03285 -0.02627 -0.02434
61 0.01834 -0.01207 -0.00078 0.00872 0.00840 0.01115
62 0.08472 -0.05372 0.01055 -0.00967 -0.00572 -0.02116
63 0.06213 -0.04048 0.01156 -0.00565 -0.00182 -0.01673
64 0.00752 -0.00880 0.01502 0.01244 0.00611 -0.00115
65 0.07665 -0.05508 -0.02705 -0.00355 -0.00080 0.00364
66 0.06436 -0.04766 -0.01882 -0.00106 0.00155 -0.00057
31 32 33 34 35 36
P.Frequency 724.53 767.33 791.88 801.56 817.50 840.69
1 0.03665 -0.00902 0.02004 0.00014 -0.03051 -0.02207
2 0.03334 0.02918 0.02520 0.02078 0.03261 -0.09300
3 0.00123 0.00461 -0.02100 -0.01119 0.01945 0.05126
4 -0.03515 0.04085 -0.05898 -0.00782 0.11166 0.07542
5 -0.00355 -0.03655 0.01018 -0.01153 -0.08151 0.03274
6 0.00994 -0.04836 0.01410 -0.01787 -0.10629 0.04308
7 0.01976 -0.00675 0.01821 0.00372 -0.02820 -0.02218
8 -0.03284 0.00165 -0.02959 -0.00993 0.01232 0.07276
9 0.03236 0.02783 0.01887 0.01681 0.03654 -0.07737
10 -0.03412 -0.03320 -0.01632 -0.02290 -0.10038 0.02826
11 -0.01877 0.00116 -0.02719 -0.01482 0.05485 0.02564
12 -0.07168 -0.01110 -0.03493 -0.00316 0.07060 0.02881
13 0.04270 -0.05502 0.02989 0.03079 0.04888 -0.00399
14 -0.03198 0.02184 -0.02846 -0.03861 -0.03757 -0.00737
15 -0.00776 0.06909 0.05463 0.03263 -0.03134 -0.01261
16 0.02515 0.09962 -0.03708 -0.02465 -0.00829 -0.03977
17 -0.05132 -0.13322 0.00593 0.01434 0.02489 -0.06027
18 0.05346 -0.05947 0.07656 0.04582 0.02151 0.02417
19 -0.01131 -0.06901 0.00550 0.00700 0.00675 0.00034
20 0.00638 0.04236 -0.00852 -0.00842 -0.00587 -0.00032
21 -0.01792 0.04387 -0.00870 -0.00820 -0.00930 -0.00135
22 -0.10471 -0.02332 0.07097 0.00586 0.00535 -0.00659
23 0.05638 0.02693 -0.01386 0.02880 0.00323 -0.00247
24 0.04274 -0.00129 -0.01815 -0.00122 -0.00137 0.00938
25 0.04551 -0.00524 -0.06499 -0.04480 -0.00815 0.01134
26 0.01562 -0.00916 -0.01818 -0.01406 -0.00124 0.00038
27 0.00924 0.00540 -0.02741 -0.01517 -0.00370 0.00242
28 0.00267 0.00210 0.00709 0.01266 0.00246 -0.00407
29 -0.00816 -0.00646 -0.01917 -0.02946 -0.00563 0.00948
30 -0.00918 -0.00281 -0.01683 -0.02305 -0.00476 0.00497
31 0.04541 0.01516 -0.06625 0.09866 -0.01984 -0.00417
32 -0.04413 0.03151 0.09547 0.00165 0.01593 0.00875
33 -0.06731 -0.00693 -0.00280 -0.04693 0.00936 -0.04099
34 -0.07118 0.02296 0.04802 0.01420 0.04445 -0.00863
35 0.01368 0.04487 0.04441 0.07843 -0.02448 0.00460
36 -0.04344 -0.01227 -0.03114 0.01618 -0.02121 -0.00087
37 -0.06186 0.02380 0.00630 0.17384 -0.19917 -0.01415
38 0.00296 0.06071 0.09946 0.02983 0.10300 0.00170
39 -0.06715 0.03925 0.10492 0.04657 0.11864 -0.02408
40 0.05586 0.00292 0.08406 -0.17866 0.02077 -0.01229
41 0.02735 0.00091 0.01161 -0.00491 0.00169 0.03115
42 -0.01335 -0.01343 -0.05526 0.00490 -0.00904 -0.07084
43 -0.01706 0.00046 -0.01908 0.04856 -0.00437 0.00117
44 0.03313 0.00372 0.02143 0.02120 -0.00099 0.07183
45 0.01186 0.01692 0.05577 0.01201 0.00739 0.05563
46 -0.00795 -0.00042 -0.02248 0.04991 -0.00581 0.00643
47 -0.02264 -0.01510 -0.05582 -0.02519 -0.00637 -0.08961
48 0.03658 -0.00465 -0.01372 -0.00490 -0.00316 -0.01452
49 -0.12087 0.25710 0.15197 0.02343 -0.15819 -0.05349
50 0.24688 -0.14675 -0.01398 0.01900 0.14336 0.02291
51 0.25326 -0.19935 0.00271 0.07413 0.19042 0.03419
52 -0.00971 0.03382 -0.03648 -0.04211 -0.01327 -0.03279
53 -0.05156 -0.12078 0.00284 0.01133 0.02373 -0.06288
54 0.02723 -0.04982 0.05501 0.00876 0.01310 0.01982
55 0.06217 0.16574 -0.03154 -0.03752 -0.04520 0.09980
56 0.00490 0.04392 -0.00966 -0.00841 -0.00653 -0.00128
57 -0.04284 -0.11301 0.02371 0.01791 0.02986 -0.05735
58 -0.06732 0.00020 0.09083 0.05425 0.01034 -0.01377
59 0.04102 -0.00311 -0.08215 -0.05776 -0.01054 0.01355
60 0.02595 -0.00305 -0.05541 -0.04445 -0.00924 0.01123
61 -0.00831 0.00334 0.01817 0.01691 0.00375 -0.00063
62 -0.04388 -0.01367 0.03317 -0.00086 0.00097 0.00285
63 -0.03615 -0.00976 0.02375 -0.00090 -0.00017 -0.00257
64 -0.00272 -0.00104 0.01647 0.01335 0.00306 -0.00193
65 -0.05058 -0.00177 0.02664 0.00303 -0.00004 -0.00456
66 -0.04859 -0.00209 0.03121 0.00573 0.00068 -0.00384
37 38 39 40 41 42
P.Frequency 919.82 1010.90 1046.66 1059.82 1124.25 1163.07
1 0.00061 0.00437 -0.00354 0.00519 0.00359 0.00046
2 -0.05888 -0.01163 0.01655 -0.01515 -0.01570 -0.00062
3 0.04843 0.01455 -0.01726 0.01835 0.01660 0.00098
4 0.04971 0.01117 -0.02059 0.01121 0.01530 0.00003
5 0.02460 0.00654 -0.01053 0.00639 0.00917 0.00012
6 0.03442 0.00745 -0.01601 0.00767 0.01181 -0.00012
7 -0.00445 0.00486 -0.00532 0.00995 0.00341 0.00032
8 0.05086 0.01879 -0.02652 0.03081 0.01789 0.00083
9 -0.04318 -0.00823 0.01408 -0.01195 -0.01003 -0.00019
10 -0.05596 -0.02534 0.06882 -0.06320 -0.08038 -0.00149
11 -0.01265 -0.02455 0.05446 -0.05218 -0.03878 -0.00062
12 -0.04165 -0.01878 0.04448 -0.03841 -0.07375 -0.00271
13 0.03270 -0.05765 0.04482 -0.05274 0.02987 -0.00003
14 -0.06139 0.00848 -0.03133 -0.06658 0.04413 0.00304
15 0.08162 -0.05223 0.07080 0.01826 0.00569 -0.00174
16 -0.02188 0.04705 -0.04947 0.08911 -0.01595 0.00076
17 -0.00359 0.01455 -0.00154 0.06873 0.01438 0.00097
18 0.01064 0.00776 -0.07245 -0.02423 -0.05734 -0.00500
19 -0.00396 0.00493 0.00079 0.01961 0.00892 0.00016
20 -0.00183 0.00215 -0.00253 0.00578 0.00486 -0.00013
21 0.00334 -0.00510 0.00467 -0.01092 -0.00194 -0.00021
22 0.02497 0.03562 0.00641 -0.03051 -0.00655 0.00736
23 0.03415 0.02748 -0.00623 -0.04886 -0.01870 0.00662
24 -0.03023 0.07580 0.02294 0.05283 0.01192 0.01747
25 -0.01485 -0.07994 -0.01834 0.01165 -0.00023 -0.01133
26 -0.00053 0.09921 0.03992 -0.01878 0.00797 -0.03977
27 0.00138 0.06204 0.03126 -0.02519 0.00294 0.03391
28 0.00511 0.08085 0.03010 -0.01349 0.00756 0.01096
29 -0.01315 -0.12110 -0.03889 0.02367 -0.00604 0.07640
30 -0.00699 -0.08690 -0.02414 0.01282 0.00490 -0.08779
31 -0.01078 0.00179 0.00584 0.00919 0.01049 0.00321
32 0.02574 0.00652 -0.04717 -0.05254 -0.04823 0.00078
33 -0.05263 -0.00683 0.07207 0.07641 0.08408 0.00498
34 -0.01810 -0.02504 -0.01019 0.02272 0.01105 -0.00256
35 0.04281 -0.04386 0.03476 0.09112 -0.03076 -0.00550
36 -0.08354 -0.00007 -0.03926 -0.04543 0.03502 0.00197
37 -0.03800 -0.01078 -0.21174 -0.01003 0.12137 -0.00573
38 0.04252 -0.03660 0.00192 0.09520 -0.01869 -0.00515
39 -0.11594 0.05388 -0.42713 -0.08657 0.24104 0.00116
40 0.02035 0.00683 0.00263 0.01004 -0.00176 -0.00039
41 -0.02931 -0.00020 0.00855 0.00867 0.00286 -0.00158
42 0.06770 -0.00065 -0.02139 -0.01884 -0.01026 -0.00172
43 0.00076 -0.00159 -0.00277 -0.00515 -0.00311 -0.00010
44 -0.07337 0.00164 0.03201 0.03671 0.03120 0.00059
45 -0.03253 -0.00079 0.00481 0.00210 -0.00118 -0.00045
46 -0.00350 -0.00236 -0.00194 -0.00247 -0.00117 0.00015
47 0.07870 0.00077 -0.02157 -0.02139 -0.01975 0.00180
48 0.03731 0.00106 -0.01314 -0.01223 -0.01850 -0.00021
49 0.10472 -0.08737 -0.00347 -0.19991 0.40614 0.02026
50 -0.01282 -0.04648 -0.08142 -0.26349 0.40434 0.03215
51 0.07955 -0.07663 0.07141 -0.03415 0.03573 0.00589
52 -0.12487 0.07603 -0.23365 0.04919 -0.21651 -0.02788
53 -0.00816 0.01532 -0.01053 0.08468 0.01280 -0.00120
54 -0.14034 0.03072 -0.33346 0.12215 -0.26842 -0.06059
55 -0.02097 -0.00649 0.00102 -0.24520 -0.13932 0.00466
56 -0.00051 0.00227 -0.00146 0.00615 0.00523 -0.00007
57 -0.00471 0.00248 -0.00922 0.14199 0.07491 -0.00247
58 0.02192 0.08471 0.00443 -0.01759 -0.02230 -0.01372
59 -0.02100 -0.11530 -0.01093 0.01697 0.03077 -0.17768
60 -0.01882 -0.08661 -0.01644 0.02136 0.00514 0.17275
61 0.00604 0.05889 0.02683 -0.01849 0.02228 -0.36656
62 -0.00285 -0.05131 -0.03317 0.01047 -0.03581 0.27262
63 0.00148 -0.02487 -0.02340 0.00659 -0.03475 0.36955
64 0.00386 0.05931 0.01293 -0.00554 -0.01811 0.34101
65 0.00659 -0.03917 -0.00994 -0.00826 0.01446 -0.48111
66 0.00750 -0.03441 -0.01585 -0.00618 -0.00803 -0.13055
43 44 45 46 47 48
P.Frequency 1179.70 1209.07 1218.15 1221.65 1324.57 1340.91
1 -0.00196 -0.00096 0.00024 0.00007 0.03019 -0.03755
2 0.00175 0.00294 -0.00182 0.00365 -0.02459 0.02634
3 -0.00356 -0.00303 0.00164 -0.00256 0.05491 -0.06617
4 -0.00148 -0.00497 0.00049 -0.00240 -0.07742 0.10626
5 -0.00186 -0.00462 0.00154 -0.00292 -0.04281 0.06821
6 -0.00132 -0.00556 0.00043 -0.00258 -0.05709 0.07827
7 -0.00294 0.00014 0.00565 -0.00563 0.02955 -0.04176
8 -0.00435 -0.00127 0.00929 -0.01145 0.05518 -0.08108
9 -0.00025 0.00180 -0.00031 0.00218 -0.00775 0.01163
10 0.01105 0.03703 -0.01795 0.03790 0.00727 -0.03614
11 0.01416 0.02314 -0.03622 0.04893 -0.00641 -0.00830
12 0.00763 0.02708 0.00003 0.01285 0.01767 -0.03561
13 0.01547 -0.03934 -0.03056 0.01050 0.05534 0.06236
14 -0.00619 0.00553 -0.00640 0.01861 0.01554 0.02600
15 0.02538 -0.01288 -0.02392 0.00323 0.03073 0.03092
16 -0.01816 0.03590 0.01406 0.00971 -0.06569 -0.05750
17 -0.01965 -0.08800 -0.00888 -0.00793 -0.01678 -0.02852
18 -0.01157 0.00498 0.03104 -0.02008 -0.10295 -0.08004
19 0.00991 0.04616 0.00220 0.00874 0.00430 0.00620
20 0.00064 0.02410 0.00401 0.00321 0.00118 0.00307
21 0.00005 -0.02296 -0.00244 -0.00713 0.00201 0.00011
22 -0.05776 -0.00992 0.04885 0.02686 -0.00273 0.01317
23 -0.08342 0.02592 0.06745 -0.01497 0.00528 0.03046
24 -0.11906 0.00178 -0.01207 0.13742 0.03641 0.03466
25 -0.01468 0.01661 -0.06040 -0.04288 -0.00067 -0.00353
26 0.06320 -0.00187 -0.04166 -0.03359 -0.00223 -0.00546
27 0.06281 0.00388 -0.03982 -0.05408 0.00469 0.00171
28 0.09216 -0.02770 0.06503 0.03457 -0.00268 -0.00400
29 -0.01036 -0.00767 0.03498 0.02852 -0.00068 0.00232
30 -0.00401 -0.00976 0.04394 0.03470 -0.00075 0.00031
31 -0.03258 0.00476 0.04051 -0.02326 0.04189 0.02215
32 -0.02627 0.03967 0.04563 -0.00578 0.03981 0.02117
33 -0.03412 -0.03469 0.04821 -0.07059 0.04602 0.02270
34 0.03008 -0.00402 -0.01054 -0.01642 -0.04654 -0.02183
35 0.04960 -0.01904 -0.03967 0.00394 -0.02241 -0.02404
36 0.00440 0.01190 0.01873 -0.02603 -0.06137 -0.02048
37 0.11020 -0.07483 -0.22959 0.18565 0.05966 0.00922
38 0.06844 -0.02275 -0.07337 0.03779 -0.01211 -0.02366
39 0.15729 -0.09508 -0.36629 0.34637 0.12299 0.03642
40 0.00634 -0.00175 -0.01124 0.00913 -0.01172 0.00195
41 -0.00041 -0.00184 0.00126 0.00027 0.03219 -0.00970
42 0.01803 0.00231 -0.01036 -0.01196 -0.06088 0.01215
43 -0.00174 0.00145 0.00299 -0.00066 0.00662 -0.00139
44 0.00427 -0.01150 -0.00614 -0.01336 -0.04371 0.01291
45 -0.00268 0.00195 0.00410 -0.00025 0.01266 -0.00187
46 -0.00064 0.00071 0.00089 -0.00037 0.00201 -0.00071
47 -0.00278 0.00456 -0.00230 0.01644 0.01531 -0.00566
48 -0.00374 0.00306 -0.00594 0.02506 0.02871 -0.01119
49 0.00987 0.07140 0.10718 -0.14920 0.02092 -0.09420
50 -0.03622 0.07623 0.12321 -0.14552 -0.00491 -0.13664
51 0.01223 -0.02509 -0.01509 -0.01817 0.03927 0.01246
52 -0.05282 -0.39966 0.06089 -0.21055 0.15897 0.08703
53 0.00093 -0.04624 -0.00561 -0.01354 0.00570 -0.00712
54 0.25779 0.17556 0.09812 -0.27128 0.37476 0.32300
55 -0.12159 -0.58916 -0.04883 -0.07632 -0.02995 -0.06318
56 0.00014 0.02156 0.00376 0.00292 0.00016 0.00154
57 0.07167 0.32939 0.02715 0.04162 0.02908 0.04563
58 -0.26841 0.09259 -0.24561 -0.13995 0.01820 0.03279
59 0.23813 -0.09134 0.26106 0.15414 -0.01187 -0.02510
60 0.18801 -0.06933 0.17933 0.10777 -0.01652 -0.02088
61 -0.05715 0.01331 -0.01549 0.00559 0.01540 0.01876
62 -0.12980 0.07382 -0.23957 -0.17128 0.00026 -0.01743
63 -0.03071 0.04105 -0.15845 -0.13024 -0.01117 -0.02914
64 0.02453 0.00164 -0.01327 -0.01326 0.00910 0.01497
65 -0.12793 0.05296 -0.17297 -0.11988 -0.01861 -0.04012
66 -0.15964 0.06945 -0.20978 -0.14179 -0.00320 -0.01373
49 50 51 52 53 54
P.Frequency 1360.02 1368.48 1384.99 1458.14 1486.10 1495.97
1 0.02152 0.01163 -0.00073 0.00524 0.00009 0.01293
2 -0.01587 -0.00879 -0.00003 -0.00476 -0.00012 -0.01376
3 0.03784 0.02083 -0.00127 0.01001 0.00015 0.02618
4 -0.02960 -0.03314 0.00277 -0.01262 -0.00014 -0.01791
5 -0.00894 -0.01618 0.00194 -0.00243 -0.00002 0.01018
6 -0.02771 -0.02774 0.00292 -0.01393 -0.00001 -0.02941
7 0.00635 0.01189 -0.00208 0.00267 -0.00001 0.00543
8 0.01251 0.02096 -0.00325 0.00494 0.00002 0.00762
9 -0.00221 -0.00193 -0.00013 -0.00061 -0.00003 0.00042
10 -0.02133 0.01453 0.00057 0.00603 -0.00001 -0.06915
11 0.06660 -0.00841 0.00902 0.01583 0.00149 -0.04187
12 -0.08420 0.02530 -0.01064 -0.00469 -0.00102 -0.05579
13 0.04166 0.00587 0.01357 -0.00641 -0.00004 0.07549
14 0.03861 -0.01143 0.00711 -0.01248 -0.00161 0.08289
15 0.01473 0.01064 0.00177 0.00250 0.00045 0.01018
16 0.01339 -0.03109 -0.04242 -0.00255 -0.00006 -0.01899
17 -0.03144 -0.00666 -0.06241 -0.00463 0.00098 -0.01134
18 0.05797 -0.04842 0.04117 -0.00055 -0.00079 -0.01912
19 -0.00255 0.00244 0.00690 -0.00063 0.00005 0.00026
20 -0.00451 0.01181 0.04926 -0.00190 -0.00113 0.00201
21 -0.00088 0.00082 -0.00142 0.00259 0.00021 -0.00069
22 0.01399 -0.00198 0.00771 0.01477 -0.00274 -0.03152
23 0.04786 -0.01455 0.01359 0.04011 -0.00202 -0.07571
24 -0.07316 0.05824 -0.03923 -0.03495 -0.00417 0.03960
25 -0.00320 -0.00471 -0.00010 -0.00918 0.00595 0.00335
26 -0.01028 -0.00681 0.00549 0.01950 0.01130 0.01322
27 0.00149 -0.01283 0.00928 0.02042 0.00092 0.00461
28 0.00239 0.00132 0.00114 -0.04492 0.02260 -0.01246
29 0.00032 0.00329 0.00093 0.05257 0.05109 0.00652
30 0.00174 0.00279 -0.00150 0.04706 -0.01876 -0.00209
31 0.03928 -0.00081 -0.00307 -0.03453 -0.00056 -0.00292
32 0.01511 0.04034 -0.02775 -0.06240 -0.00276 0.05050
33 0.08455 -0.05902 0.02405 -0.00220 -0.00028 -0.07076
34 -0.03409 -0.00095 -0.00281 0.01765 0.00062 0.06928
35 -0.06364 0.00236 0.00078 0.01601 0.00043 -0.00090
36 -0.01271 -0.00600 -0.00686 0.01715 0.00052 0.12002
37 0.05133 -0.03143 0.03709 0.02821 0.00024 -0.17400
38 -0.06272 0.00684 0.00123 0.01672 0.00074 -0.02923
39 0.14867 -0.03139 0.05234 0.03186 -0.00071 -0.28881
40 0.00089 0.02695 -0.00531 0.00500 -0.00060 -0.00522
41 -0.01120 -0.07786 0.01688 -0.03645 0.02224 0.02025
42 0.05866 0.14800 -0.02722 -0.00521 0.00679 -0.00886
43 -0.00290 -0.01264 0.00230 -0.00362 0.00112 0.00241
44 0.03331 0.09387 -0.01561 0.02667 -0.01172 -0.02467
45 -0.00882 -0.02480 0.00423 -0.00509 0.00093 0.00432
46 -0.00241 -0.00585 0.00107 0.00014 -0.00073 0.00143
47 -0.02804 -0.03770 0.00528 0.00867 -0.00655 0.00267
48 -0.05013 -0.07989 0.01388 0.01053 -0.00690 0.00610
49 -0.30798 0.07862 -0.08800 0.01203 0.00223 -0.18199
50 -0.34200 0.09704 -0.07552 0.00550 0.00207 -0.17733
51 -0.04936 0.04483 0.00440 0.00476 0.00178 -0.03461
52 -0.24167 0.26913 0.62788 -0.01223 -0.01800 -0.04507
53 -0.02413 -0.02127 -0.15060 0.00606 0.00383 -0.01763
54 -0.04432 0.02017 -0.41829 0.09703 0.01883 -0.09029
55 0.01964 -0.07949 -0.38136 0.00881 0.00622 -0.01545
56 -0.00406 0.01138 0.04755 -0.00119 -0.00104 0.00108
57 -0.01776 0.04726 0.19585 -0.00927 -0.00353 0.01458
58 -0.01704 0.00336 0.00026 0.37170 0.12796 -0.01136
59 0.02029 -0.00530 -0.01419 -0.19538 -0.53232 -0.03110
60 0.00622 0.00675 0.01387 -0.21247 0.37391 0.03821
61 -0.01703 -0.02343 0.00640 0.23987 -0.39069 0.11295
62 0.00556 -0.01524 -0.01322 -0.19147 -0.47410 -0.00815
63 0.01950 0.00336 -0.01532 -0.36628 -0.20801 -0.09431
64 -0.01326 -0.01839 0.01757 0.13763 -0.05614 0.11098
65 0.01700 0.01036 -0.01042 -0.47912 0.25533 -0.07580
66 -0.00061 -0.01364 0.01035 -0.16989 0.08490 0.07482
55 56 57 58 59 60
P.Frequency 1499.19 1504.78 1514.13 1544.40 1580.66 3001.55
1 -0.02491 0.00518 0.01371 0.00449 -0.00828 0.00006
2 0.03548 -0.00721 -0.02690 -0.01418 0.02018 -0.00003
3 -0.05794 0.01192 0.03779 0.01663 -0.02595 0.00008
4 0.00941 -0.00151 0.01550 0.00929 0.00766 -0.00020
5 -0.09751 0.01922 0.11061 0.06394 -0.06373 -0.00008
6 0.09020 -0.01718 -0.06841 -0.03843 0.05814 -0.00013
7 0.01897 -0.00341 -0.02537 -0.01013 0.00422 0.00008
8 0.05065 -0.00929 -0.06492 -0.03114 0.02173 0.00011
9 -0.01700 0.00317 0.02043 0.01216 -0.01178 0.00000
10 -0.00551 -0.00978 0.02342 -0.00182 0.01465 0.00014
11 -0.06778 0.00683 0.03288 -0.07368 0.12630 0.00036
12 0.05533 -0.01985 -0.00212 0.06260 -0.09760 -0.00012
13 0.02311 0.00626 -0.04474 0.01316 -0.04243 -0.00018
14 0.05256 0.00123 -0.05605 0.04622 -0.08923 -0.00031
15 -0.01891 0.00564 0.00305 -0.02314 0.03276 -0.00006
16 0.01242 -0.00496 0.01699 0.01607 0.00680 0.00015
17 0.00120 -0.00110 0.02376 0.00130 0.02719 -0.00183
18 0.02737 -0.00718 0.00838 0.03243 -0.01067 0.00053
19 -0.00264 0.00094 0.00120 -0.00213 0.00365 -0.00005
20 -0.00016 0.00143 -0.00063 0.00031 -0.00030 -0.00008
21 -0.00409 0.00015 -0.00122 -0.00330 -0.00068 0.00001
22 -0.03465 -0.00537 -0.03524 -0.04174 -0.04138 -0.00095
23 -0.05970 -0.01329 -0.06580 -0.06670 -0.07941 -0.00140
24 -0.01119 0.01051 0.00363 -0.02562 0.01071 -0.00104
25 0.00320 0.00850 -0.00013 0.00733 0.00326 -0.00116
26 0.01439 0.00166 0.00948 0.01118 0.00952 0.00265
27 0.01107 0.00700 0.00431 0.01268 0.00514 0.00219
28 -0.01015 0.03533 -0.01647 0.00374 -0.00192 -0.03007
29 0.01433 -0.00189 0.01137 0.00825 0.00676 0.04097
30 0.01868 0.04305 0.00774 0.00835 0.00600 -0.01485
31 0.03904 -0.00363 0.04285 0.05065 0.04822 0.00009
32 0.06015 0.00309 0.06392 0.08560 0.09347 0.00028
33 0.01484 -0.01488 0.01452 0.02997 0.00482 0.00003
34 -0.03811 0.01636 -0.02681 -0.03755 -0.00515 0.00013
35 0.00306 -0.00189 -0.02080 -0.00219 -0.05562 0.00002
36 -0.07095 0.02987 -0.02879 -0.06398 0.04243 0.00021
37 0.00712 -0.03063 0.01826 0.01272 -0.04541 0.00023
38 0.00826 -0.00690 -0.01053 0.00226 -0.06087 0.00043
39 0.00576 -0.05137 0.04997 0.01741 0.00420 0.00010
40 -0.00112 -0.00215 -0.00471 -0.00369 -0.00863 -0.00000
41 0.06978 0.03241 0.10342 -0.12984 -0.05614 -0.00031
42 0.04801 0.00242 0.04594 -0.05789 -0.04181 -0.00003
43 0.00404 0.00175 0.00590 -0.00328 0.00014 -0.00002
44 -0.03503 -0.02001 -0.05744 0.05813 0.01521 0.00010
45 0.00225 0.00235 0.00428 0.00151 0.00386 -0.00000
46 -0.00206 0.00015 -0.00214 0.00440 0.00336 0.00006
47 -0.02915 -0.00621 -0.03463 0.04174 0.02294 -0.00011
48 -0.03974 -0.00436 -0.04431 0.04556 0.02536 0.00004
49 -0.03082 -0.01598 0.09510 -0.04181 0.06306 0.00060
50 -0.01188 -0.01925 0.08798 -0.00717 0.02738 -0.00044
51 -0.03304 0.00281 0.02485 -0.03540 0.06693 0.00129
52 -0.07242 0.01884 0.04567 -0.06565 0.10117 0.00113
53 -0.00793 -0.00474 0.01408 -0.01001 0.01504 0.02648
54 -0.14480 -0.01493 -0.07404 -0.14910 -0.02937 -0.00209
55 0.00943 -0.01147 0.00917 0.00834 0.00315 0.00040
56 -0.00134 0.00137 -0.00041 -0.00104 0.00094 -0.00020
57 0.00523 0.00497 -0.00801 0.00414 -0.00501 0.00002
58 0.11601 0.30275 0.02986 0.06077 0.03464 -0.21974
59 -0.02690 0.05457 -0.01533 -0.03849 -0.02385 -0.16590
60 -0.09190 -0.35045 -0.01496 -0.01940 -0.00698 -0.19774
61 0.05975 -0.37441 0.13405 -0.04926 0.00526 0.37551
62 -0.04036 -0.04855 -0.00768 -0.05253 -0.02687 -0.51583
63 -0.08153 0.24042 -0.10768 -0.01867 -0.03522 0.55858
64 0.01447 -0.45359 0.10253 -0.04331 0.00338 0.22641
65 -0.15434 0.01871 -0.13639 -0.01121 -0.03417 0.16551
66 -0.08724 -0.50896 0.02832 -0.05883 -0.01963 -0.21253
61 62 63 64 65 66
P.Frequency 3057.40 3071.93 3103.38 3225.80 3281.98 3811.36
1 0.00008 0.00001 0.00000 -0.00015 0.00013 -0.00001
2 0.00001 -0.00000 0.00001 -0.00071 0.00015 -0.00003
3 0.00008 0.00002 -0.00000 0.00037 0.00001 0.00001
4 -0.00016 -0.00006 -0.00005 -0.00044 -0.00027 0.00011
5 0.00001 0.00003 -0.00005 0.00078 -0.00100 0.00013
6 -0.00003 -0.00009 -0.00001 -0.00117 0.00043 -0.00003
7 0.00008 0.00001 0.00002 0.00015 -0.00020 -0.00004
8 0.00006 -0.00002 0.00004 0.00003 0.00028 -0.00006
9 -0.00000 0.00002 0.00000 0.00020 -0.00051 0.00000
10 -0.00039 0.00004 0.00003 -0.00167 -0.00104 -0.00001
11 -0.00061 0.00007 0.00014 -0.00269 0.00087 0.00000
12 0.00049 -0.00003 -0.00008 0.00022 -0.00248 0.00012
13 0.00088 -0.00013 -0.00008 -0.03158 0.00008 -0.00006
14 -0.00151 0.00010 -0.00014 0.04228 0.00170 0.00024
15 0.00122 -0.00019 0.00001 -0.06327 -0.00118 -0.00001
16 0.00753 -0.00026 0.00025 0.00203 -0.00012 -0.00060
17 0.07988 -0.00274 0.00127 0.00215 0.00035 -0.00220
18 -0.00769 0.00020 -0.00020 0.00069 0.00006 0.00028
19 -0.00171 -0.00001 -0.00012 0.00008 0.00015 -0.00216
20 -0.00039 0.00004 -0.00003 0.00008 0.00016 -0.06022
21 0.00083 -0.00001 0.00005 -0.00010 -0.00004 -0.00499
22 0.00082 -0.00034 -0.00026 0.00008 0.00047 -0.00012
23 0.00093 -0.00003 -0.00018 0.00005 0.00108 0.00007
24 0.00022 -0.00081 0.00001 0.00036 -0.00037 -0.00002
25 -0.00004 -0.00024 0.00052 -0.00005 -0.00012 0.00004
26 -0.00034 0.00055 -0.00002 0.00003 -0.00010 0.00003
27 -0.00007 0.00089 -0.00026 -0.00010 -0.00004 0.00005
28 -0.00188 0.00963 0.07287 0.00000 -0.00007 0.00002
29 -0.00045 -0.02370 0.05179 0.00000 -0.00007 -0.00004
30 0.00197 0.07886 0.00522 -0.00013 -0.00009 -0.00000
31 -0.00060 0.00005 -0.00022 -0.00033 0.00133 -0.00003
32 -0.00061 -0.00005 -0.00022 -0.00048 0.00106 0.00006
33 0.00006 0.00006 -0.00016 -0.00011 0.00182 -0.00004
34 0.00018 0.00009 0.00006 0.00090 -0.02728 -0.00009
35 0.00065 0.00006 -0.00014 0.00119 -0.07550 -0.00017
36 -0.00017 0.00009 0.00018 0.00078 0.02144 0.00005
37 -0.00193 0.00049 0.00036 -0.00516 0.31509 0.00076
38 -0.00517 0.00120 0.00119 -0.01502 0.86666 0.00230
39 0.00149 -0.00002 -0.00044 0.00300 -0.24302 -0.00064
40 -0.00003 0.00003 0.00003 0.00000 -0.00012 0.00002
41 0.00004 0.00015 -0.00010 0.00010 -0.00100 0.00006
42 0.00030 0.00044 -0.00000 -0.00004 0.00011 -0.00007
43 0.00000 -0.00001 0.00000 -0.00001 0.00018 0.00000
44 0.00007 -0.00008 0.00007 -0.00001 0.00044 -0.00003
45 -0.00009 -0.00008 -0.00001 0.00001 0.00021 0.00002
46 -0.00001 0.00007 -0.00013 -0.00002 0.00000 0.00000
47 -0.00010 -0.00039 0.00030 -0.00005 0.00015 -0.00001
48 -0.00014 -0.00027 0.00002 -0.00008 -0.00009 0.00001
49 -0.00601 0.00083 -0.00015 0.37891 0.00395 0.00040
50 0.01224 -0.00132 0.00008 -0.47031 -0.00799 -0.00051
51 -0.01867 0.00192 -0.00049 0.73862 0.01280 0.00004
52 -0.06704 0.00245 -0.00086 -0.00426 -0.00015 0.00188
53 -0.94936 0.03110 -0.01451 -0.02240 -0.00659 0.01467
54 0.07763 -0.00333 0.00140 0.00086 0.00042 -0.00161
55 0.00321 -0.00001 0.00022 0.00039 -0.00002 0.04012
56 0.01657 -0.00042 0.00039 -0.00005 -0.00240 0.96253
57 -0.00065 -0.00013 -0.00002 -0.00014 -0.00021 0.07642
58 -0.01025 -0.35472 -0.46513 0.00075 0.00107 0.00020
59 -0.00900 -0.28834 -0.36104 0.00053 0.00086 0.00019
60 -0.00919 -0.29099 -0.40685 0.00056 0.00099 0.00012
61 0.00422 -0.20101 0.00509 0.00017 0.00026 -0.00015
62 -0.00573 0.27331 0.02894 -0.00012 -0.00029 0.00015
63 0.00514 -0.29471 -0.01722 0.00012 -0.00000 -0.00011
64 0.02773 0.44672 -0.40900 -0.00093 0.00016 -0.00008
65 0.01834 0.29382 -0.28408 -0.00085 0.00004 0.00003
66 -0.02282 -0.35747 0.36760 0.00087 -0.00018 0.00006
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.165 -0.086 -0.058
2 -0.000 || -0.010 0.137 -0.148
3 0.000 || -0.031 -0.009 0.221
4 0.000 || -0.079 0.081 -0.178
5 0.000 || -0.200 -0.222 -0.094
6 0.000 || -0.199 0.093 0.089
7 42.126 || -0.045 0.119 -0.008
8 54.652 || 0.019 0.013 -0.055
9 64.374 || 0.006 -0.009 -0.012
10 104.388 || -0.018 0.115 0.181
11 135.268 || -0.041 0.203 -0.192
12 141.860 || 0.091 0.108 -0.022
13 158.855 || -0.120 -0.112 0.029
14 165.835 || 0.149 0.210 -0.019
15 189.523 || 0.278 0.095 -0.031
16 250.068 || 0.380 -0.110 0.618
17 257.108 || -0.226 0.065 -0.353
18 316.264 || 0.027 0.077 -0.027
19 335.104 || -0.047 -0.112 0.013
20 349.536 || 0.122 -0.091 0.027
21 358.178 || -0.059 0.014 0.191
22 399.777 || -0.176 -0.122 -0.253
23 459.638 || -0.062 -0.068 0.028
24 516.340 || -0.019 -0.085 -0.220
25 571.952 || 0.588 0.413 0.209
26 590.815 || -0.358 -0.316 -0.280
27 601.740 || -0.010 -0.268 0.132
28 650.064 || 1.508 0.422 -0.542
29 686.138 || 0.115 -0.506 0.645
30 718.359 || -0.056 0.447 0.321
31 724.531 || -0.263 -0.055 -0.417
32 767.334 || 1.881 -0.515 -1.340
33 791.881 || -0.503 0.173 0.310
34 801.559 || -0.584 0.056 0.156
35 817.503 || -0.491 0.212 0.220
36 840.694 || 0.121 0.420 -0.024
37 919.816 || 0.214 -0.053 0.676
38 1010.900 || 0.912 -0.491 -0.541
39 1046.661 || 0.603 0.414 1.093
40 1059.817 || 0.123 0.178 0.044
41 1124.252 || 0.477 0.332 0.440
42 1163.073 || -0.096 -0.087 0.096
43 1179.700 || -0.740 -1.417 -0.368
44 1209.074 || -0.820 0.199 0.215
45 1218.153 || 0.304 0.843 0.173
46 1221.651 || 0.376 0.699 0.550
47 1324.573 || -1.346 0.101 -1.582
48 1340.912 || 2.134 1.417 2.502
49 1360.016 || -0.431 -0.003 -0.054
50 1368.477 || -0.037 -1.301 2.202
51 1384.987 || -1.143 0.044 0.034
52 1458.144 || 0.016 0.423 0.300
53 1486.102 || -0.151 0.047 0.228
54 1495.975 || -0.262 0.086 -0.016
55 1499.192 || -0.063 0.614 -1.966
56 1504.779 || 0.186 -0.623 0.440
57 1514.126 || 0.199 2.599 -0.475
58 1544.402 || 0.128 -1.323 -0.984
59 1580.664 || 0.284 -1.117 -0.574
60 3001.555 || -0.316 1.355 0.408
61 3057.400 || 0.285 1.039 -0.061
62 3071.931 || 0.183 0.193 1.086
63 3103.380 || 0.753 0.586 0.302
64 3225.796 || 0.080 0.179 -0.030
65 3281.978 || 0.151 0.387 -0.137
66 3811.357 || -0.154 0.419 0.199
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.001657 0.038 1.615 0.356
2 -0.000 || 0.001763 0.041 1.719 0.379
3 0.000 || 0.002159 0.050 2.105 0.465
4 0.000 || 0.001929 0.044 1.880 0.415
5 0.000 || 0.004248 0.098 4.141 0.914
6 0.000 || 0.002441 0.056 2.379 0.525
7 42.126 || 0.000707 0.016 0.690 0.152
8 54.652 || 0.000154 0.004 0.150 0.033
9 64.374 || 0.000011 0.000 0.011 0.002
10 104.388 || 0.002012 0.046 1.961 0.433
11 135.268 || 0.003447 0.080 3.361 0.742
12 141.860 || 0.000884 0.020 0.862 0.190
13 158.855 || 0.001202 0.028 1.171 0.259
14 165.835 || 0.002903 0.067 2.830 0.625
15 189.523 || 0.003779 0.087 3.684 0.813
16 250.068 || 0.023341 0.539 22.754 5.023
17 257.108 || 0.007792 0.180 7.596 1.677
18 316.264 || 0.000322 0.007 0.314 0.069
19 335.104 || 0.000645 0.015 0.629 0.139
20 349.536 || 0.001037 0.024 1.011 0.223
21 358.178 || 0.001735 0.040 1.692 0.373
22 399.777 || 0.004758 0.110 4.639 1.024
23 459.638 || 0.000397 0.009 0.387 0.086
24 516.340 || 0.002427 0.056 2.366 0.522
25 571.952 || 0.024280 0.560 23.670 5.225
26 590.815 || 0.013285 0.306 12.951 2.859
27 601.740 || 0.003871 0.089 3.773 0.833
28 650.064 || 0.119011 2.746 116.018 25.610
29 686.138 || 0.029714 0.686 28.967 6.394
30 718.359 || 0.013260 0.306 12.927 2.854
31 724.531 || 0.010692 0.247 10.423 2.301
32 767.334 || 0.242623 5.598 236.521 52.210
33 791.881 || 0.016443 0.379 16.029 3.538
34 801.559 || 0.015971 0.368 15.569 3.437
35 817.503 || 0.014519 0.335 14.154 3.124
36 840.694 || 0.008325 0.192 8.116 1.791
37 919.816 || 0.021920 0.506 21.369 4.717
38 1010.900 || 0.059155 1.365 57.667 12.730
39 1046.661 || 0.074979 1.730 73.094 16.135
40 1059.817 || 0.002114 0.049 2.061 0.455
41 1124.252 || 0.022986 0.530 22.408 4.946
42 1163.073 || 0.001132 0.026 1.103 0.244
43 1179.700 || 0.116564 2.689 113.632 25.083
44 1209.074 || 0.032855 0.758 32.029 7.070
45 1218.153 || 0.036118 0.833 35.209 7.772
46 1221.651 || 0.040408 0.932 39.392 8.695
47 1324.573 || 0.187539 4.327 182.822 40.356
48 1340.912 || 0.555823 12.823 541.844 119.608
49 1360.016 || 0.008193 0.189 7.987 1.763
50 1368.477 || 0.283560 6.542 276.428 61.019
51 1384.987 || 0.056738 1.309 55.311 12.209
52 1458.144 || 0.011677 0.269 11.383 2.513
53 1486.102 || 0.003346 0.077 3.262 0.720
54 1495.975 || 0.003296 0.076 3.213 0.709
55 1499.192 || 0.183997 4.245 179.369 39.594
56 1504.779 || 0.026684 0.616 26.013 5.742
57 1514.126 || 0.304370 7.022 296.715 65.497
58 1544.402 || 0.118586 2.736 115.604 25.519
59 1580.664 || 0.071799 1.656 69.993 15.450
60 3001.555 || 0.091088 2.101 88.798 19.601
61 3057.400 || 0.050504 1.165 49.234 10.868
62 3071.931 || 0.054160 1.250 52.798 11.655
63 3103.380 || 0.043391 1.001 42.300 9.337
64 3225.796 || 0.001704 0.039 1.661 0.367
65 3281.978 || 0.008286 0.191 8.078 1.783
66 3811.357 || 0.010341 0.239 10.081 2.225
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 8860.0s wall: 9384.7s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
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: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 7.000 2.126
3 8.000 1.576
4 6.000 1.635
5 6.000 1.635
6 6.000 2.096
7 8.000 1.576
8 6.000 1.635
9 8.000 1.576
10 6.000 2.096
11 6.000 1.635
12 6.000 1.635
13 1.000 1.172
14 7.000 2.126
15 8.000 1.576
16 8.000 1.576
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
20 1.000 1.172
21 1.000 1.172
22 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 4.36434053 0.70033422 5.72801455 1.576
2 3.56018859 1.84767695 3.86568508 2.126
3 4.37527371 3.93652904 3.22901018 1.576
4 1.55631828 0.67731247 2.35113589 1.635
5 0.58602825 -1.62698557 3.11641758 1.635
6 -1.72513269 -2.59753226 1.89511224 2.096
7 -4.10926578 -1.81205575 3.23484572 1.576
8 -1.73659593 -1.85204215 -0.80902412 1.635
9 -3.09041993 -3.37088583 -2.43884559 1.576
10 -1.62735127 -5.20491729 -3.76259588 2.096
11 -0.70827477 0.46621040 -1.49534622 1.635
12 0.82706574 1.89708430 0.12886627 1.635
13 1.49715966 3.74015015 -0.38469534 1.172
14 -1.14973509 1.53447861 -4.00321587 2.126
15 -1.38068475 3.84552949 -4.17556498 1.576
16 -1.25424060 0.10918900 -5.83873142 1.576
17 1.40761778 -2.61381408 4.69592689 1.172
18 -1.87592685 -4.64492743 2.05482106 1.172
19 -4.02269486 0.00009272 3.37196191 1.172
20 -2.94582861 -6.27548430 -4.92653541 1.172
21 -0.68839982 -6.48918564 -2.44074831 1.172
22 -0.22508627 -4.29722297 -4.96776256 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 63, 0 ) 0
2 ( 61, 0 ) 0
3 ( 64, 0 ) 0
4 ( 14, 0 ) 0
5 ( 25, 0 ) 0
6 ( 46, 0 ) 0
7 ( 61, 0 ) 0
8 ( 14, 0 ) 0
9 ( 32, 0 ) 0
10 ( 88, 0 ) 0
11 ( 12, 0 ) 0
12 ( 30, 0 ) 0
13 ( 56, 0 ) 0
14 ( 60, 0 ) 0
15 ( 63, 0 ) 0
16 ( 54, 0 ) 0
17 ( 62, 0 ) 0
18 ( 31, 0 ) 0
19 ( 56, 0 ) 0
20 ( 33, 0 ) 0
21 ( 33, 0 ) 0
22 ( 30, 0 ) 0
number of -cosmo- surface points = 988
molecular surface = 217.349 angstrom**2
molecular volume = 128.072 angstrom**3
G(cav/disp) = 1.947 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 505
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
N 0.65 49 19.0 434
C 0.70 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.81359E-07
Largest S eigenvalue : 6.12106E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.81D-07 1.55D-06 2.25D-06 5.54D-06 6.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 13380.9
Time prior to 1st pass: 13380.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243566
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -831.8995592544 -1.86D+03 3.07D-06 3.01D-07 13390.7
d= 0,ls=0.0,diis 2 -831.8995590227 2.32D-07 8.17D-06 2.08D-06 13400.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62239510
Stack Space remaining (MW): 62.26 62255908
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -831.9830163930 -8.35D-02 2.27D-03 1.16D-02 13414.8
d= 0,ls=0.0,diis 2 -831.9859344762 -2.92D-03 2.11D-04 7.47D-03 13429.1
d= 0,ls=0.0,diis 3 -831.9864024419 -4.68D-04 1.09D-04 3.63D-03 13443.5
d= 0,ls=0.0,diis 4 -831.9866953257 -2.93D-04 2.82D-05 1.22D-04 13457.8
d= 0,ls=0.0,diis 5 -831.9866960649 -7.39D-07 1.13D-05 6.59D-05 13472.2
d= 0,ls=0.0,diis 6 -831.9867021699 -6.10D-06 4.88D-06 1.06D-05 13486.5
d= 0,ls=0.0,diis 7 -831.9867041483 -1.98D-06 1.80D-06 1.53D-06 13500.9
d= 0,ls=0.0,diis 8 -831.9867042793 -1.31D-07 7.48D-07 1.90D-07 13515.3
Total DFT energy = -831.986704279319
One electron energy = -3212.868455222817
Coulomb energy = 1442.487932389829
Exchange-Corr. energy = -106.137333222131
Nuclear repulsion energy = 1029.206614454783
Numeric. integr. density = 112.000025330424
Total iterative time = 134.4s
COSMO solvation results
-----------------------
gas phase energy = -831.8995590227
sol phase energy = -831.9867042793
(electrostatic) solvation energy = 0.0871452566 ( 54.68 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 15 Occ=2.000000D+00 E=-1.017196D+01
MO Center= 3.1D-01, -8.6D-01, 1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565195 5 C s 118 0.452645 5 C s
Vector 16 Occ=2.000000D+00 E=-1.247657D+00
MO Center= -6.5D-01, 9.2D-01, -2.4D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.389521 14 N s 422 0.268862 16 O s
393 0.267089 15 O s 368 0.159130 14 N s
426 0.158730 16 O s 397 0.155811 15 O s
Vector 17 Occ=2.000000D+00 E=-1.242754D+00
MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390414 2 N s 6 0.268390 1 O s
64 0.267596 3 O s 10 0.159535 1 O s
68 0.158286 3 O s
Vector 18 Occ=2.000000D+00 E=-1.074404D+00
MO Center= -7.8D-01, 5.3D-01, -2.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 0.333052 15 O s 422 -0.323157 16 O s
397 0.235090 15 O s 426 -0.223830 16 O s
238 -0.201274 9 O s 366 0.174560 14 N py
Vector 19 Occ=2.000000D+00 E=-1.067882D+00
MO Center= 2.2D+00, 1.1D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357380 1 O s 64 -0.357783 3 O s
10 0.267465 1 O s 68 -0.268084 3 O s
37 -0.164058 2 N py
Vector 20 Occ=2.000000D+00 E=-1.063951D+00
MO Center= -1.3D+00, -1.3D+00, -1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457268 9 O s 242 0.299496 9 O s
422 -0.158863 16 O s 234 -0.153712 9 O s
Vector 21 Occ=2.000000D+00 E=-1.006480D+00
MO Center= -1.9D+00, -8.8D-01, 1.6D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.503223 7 O s 184 0.359803 7 O s
176 -0.171536 7 O s 151 0.165535 6 C s
Vector 22 Occ=2.000000D+00 E=-8.830908D-01
MO Center= 1.2D-01, 2.2D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.252245 11 C s 93 0.243814 4 C s
325 0.211752 12 C s
Vector 23 Occ=2.000000D+00 E=-8.296995D-01
MO Center= 3.5D-01, 4.3D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246911 4 C s 296 -0.242719 11 C s
372 0.150169 14 N s
Vector 24 Occ=2.000000D+00 E=-7.756981D-01
MO Center= -3.8D-01, -5.8D-01, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.271818 6 C s 209 0.200242 8 C s
122 0.168299 5 C s
Vector 25 Occ=2.000000D+00 E=-7.232199D-01
MO Center= -1.2D-01, -9.0D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.290976 10 C s 35 -0.187034 2 N s
325 0.180215 12 C s
Vector 26 Occ=2.000000D+00 E=-7.093900D-01
MO Center= -1.8D-01, -1.1D-01, -3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.245404 12 C s 364 -0.216174 14 N s
122 -0.192368 5 C s 267 -0.153318 10 C s
Vector 27 Occ=2.000000D+00 E=-6.641593D-01
MO Center= -1.8D-02, -8.7D-01, -4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.245857 10 C s 35 0.192451 2 N s
122 -0.186277 5 C s 209 0.167589 8 C s
238 -0.161470 9 O s
Vector 28 Occ=2.000000D+00 E=-6.329086D-01
MO Center= -4.7D-01, -3.5D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.241000 6 C s 325 0.174756 12 C s
Vector 29 Occ=2.000000D+00 E=-5.966211D-01
MO Center= 3.8D-02, 4.4D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.213203 16 O s 422 0.196927 16 O s
364 -0.179837 14 N s 397 0.165103 15 O s
393 0.151637 15 O s
Vector 30 Occ=2.000000D+00 E=-5.849273D-01
MO Center= 9.9D-01, 8.0D-01, 7.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.192394 1 O s 68 0.178087 3 O s
6 0.175123 1 O s 64 0.161456 3 O s
35 -0.150287 2 N s
Vector 31 Occ=2.000000D+00 E=-5.541192D-01
MO Center= -3.9D-01, 6.8D-01, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.284360 14 N px 361 0.187043 14 N px
369 0.177592 14 N px 394 0.157225 15 O px
423 0.156796 16 O px 220 0.154006 8 C pz
Vector 32 Occ=2.000000D+00 E=-5.484014D-01
MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.234681 2 N px 38 -0.191919 2 N pz
32 0.153985 2 N px
Vector 33 Occ=2.000000D+00 E=-5.433851D-01
MO Center= -1.6D-01, 1.1D+00, -1.6D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.223923 15 O s 426 0.205395 16 O s
366 0.204288 14 N py 395 -0.195051 15 O py
393 -0.185499 15 O s 425 -0.169061 16 O pz
422 0.163572 16 O s
Vector 34 Occ=2.000000D+00 E=-5.360323D-01
MO Center= 1.2D+00, 8.7D-01, 8.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.209987 3 O s 10 0.191506 1 O s
37 0.175777 2 N py 64 -0.171578 3 O s
66 -0.170011 3 O py 6 0.150802 1 O s
Vector 35 Occ=2.000000D+00 E=-5.303868D-01
MO Center= -3.0D-01, -9.5D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.157832 9 O pz
Vector 36 Occ=2.000000D+00 E=-5.133199D-01
MO Center= 2.3D-02, -3.1D-01, 3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.186159 4 C s
Vector 37 Occ=2.000000D+00 E=-5.001916D-01
MO Center= -1.2D+00, -7.2D-01, 6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.232342 7 O py 186 0.167648 7 O py
178 0.162173 7 O py
Vector 38 Occ=2.000000D+00 E=-4.838855D-01
MO Center= -2.9D-01, -6.0D-01, -6.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.110772 9 O pz 269 0.108577 10 C py
123 -0.107995 5 C px 328 0.105111 12 C pz
95 0.104201 4 C py 298 -0.102124 11 C py
152 0.101290 6 C px
Vector 39 Occ=2.000000D+00 E=-4.711870D-01
MO Center= -1.1D+00, -1.7D+00, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.189540 9 O px 243 0.161752 9 O px
270 0.158848 10 C pz
Vector 40 Occ=2.000000D+00 E=-4.422559D-01
MO Center= -6.3D-01, -1.3D+00, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.150733 10 C py
Vector 41 Occ=2.000000D+00 E=-4.333205D-01
MO Center= -2.2D-01, -2.3D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.174140 12 C py
Vector 42 Occ=2.000000D+00 E=-4.311642D-01
MO Center= -8.4D-01, -1.7D+00, -1.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.164242 7 O px
Vector 43 Occ=2.000000D+00 E=-3.933165D-01
MO Center= -1.7D-01, -6.1D-01, 1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 0.164082 17 H s 125 0.161109 5 C pz
Vector 44 Occ=2.000000D+00 E=-3.694757D-01
MO Center= -1.0D+00, -9.8D-01, 7.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.170544 7 O py 184 -0.165481 7 O s
Vector 45 Occ=2.000000D+00 E=-3.654375D-01
MO Center= -9.2D-01, -1.7D+00, -9.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.176334 9 O px 477 0.162298 20 H s
268 -0.159895 10 C px 243 0.156446 9 O px
Vector 46 Occ=2.000000D+00 E=-3.522660D-01
MO Center= -2.9D-01, 5.2D-03, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.143537 12 C px
Vector 47 Occ=2.000000D+00 E=-3.415105D-01
MO Center= -5.7D-01, 8.0D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.256138 15 O px 398 0.234230 15 O px
423 -0.202860 16 O px 427 -0.186701 16 O px
390 0.176688 15 O px 425 0.158960 16 O pz
Vector 48 Occ=2.000000D+00 E=-3.377165D-01
MO Center= 2.3D-01, 7.5D-01, -5.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.187113 16 O px 7 0.176602 1 O px
427 -0.171279 16 O px 11 0.162257 1 O px
Vector 49 Occ=2.000000D+00 E=-3.372936D-01
MO Center= 1.7D+00, 1.1D+00, 1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.236759 3 O px 69 0.218472 3 O px
9 0.176092 1 O pz 61 0.163706 3 O px
8 0.159475 1 O py 13 0.159166 1 O pz
12 0.150002 1 O py
Vector 50 Occ=2.000000D+00 E=-3.343618D-01
MO Center= 1.3D+00, 1.1D+00, 1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.181602 3 O pz 71 0.177564 3 O pz
7 0.173322 1 O px 11 0.158176 1 O px
396 0.158500 15 O pz 65 0.154831 3 O px
Vector 51 Occ=2.000000D+00 E=-3.192397D-01
MO Center= -4.2D-01, 7.3D-01, -1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.258664 15 O pz 424 0.256287 16 O py
400 0.248299 15 O pz 428 0.230982 16 O py
392 0.179114 15 O pz 420 0.179635 16 O py
Vector 52 Occ=2.000000D+00 E=-3.143064D-01
MO Center= 1.8D+00, 9.5D-01, 1.8D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.253283 1 O py 67 -0.243399 3 O pz
12 0.232850 1 O py 71 -0.225462 3 O pz
7 0.180102 1 O px 4 0.177333 1 O py
11 0.175800 1 O px 63 -0.169484 3 O pz
Vector 53 Occ=2.000000D+00 E=-3.089620D-01
MO Center= -1.3D+00, -1.1D+00, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.232348 7 O pz 187 0.229054 7 O pz
179 0.161692 7 O pz 181 0.160545 7 O px
185 0.156312 7 O px
Vector 54 Occ=2.000000D+00 E=-2.777754D-01
MO Center= -1.4D+00, -1.3D+00, -7.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.222256 7 O pz 245 -0.222634 9 O pz
241 -0.221309 9 O pz 183 0.218125 7 O pz
244 0.172267 9 O py 240 0.168790 9 O py
237 -0.154441 9 O pz 179 0.152599 7 O pz
Vector 55 Occ=2.000000D+00 E=-2.652934D-01
MO Center= -6.9D-02, -9.5D-02, 4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.184056 11 C px 302 -0.159466 11 C py
Vector 56 Occ=2.000000D+00 E=-1.824788D-01
MO Center= -2.1D-01, -3.7D-01, 5.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.192499 8 C px 330 -0.190104 12 C px
210 0.182129 8 C px 326 -0.175633 12 C px
129 -0.159509 5 C pz
Vector 57 Occ=0.000000D+00 E=-1.062989D-01
MO Center= 1.3D+00, 9.5D-01, 1.2D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.245869 2 N px 220 -0.215499 8 C pz
36 0.209999 2 N px 42 -0.201014 2 N pz
369 0.182522 14 N px 38 -0.172692 2 N pz
69 -0.162765 3 O px 11 -0.160493 1 O px
41 -0.154141 2 N py 365 0.153651 14 N px
Vector 58 Occ=0.000000D+00 E=-1.013405D-01
MO Center= -3.2D-01, 5.1D-01, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.351476 14 N px 365 0.299630 14 N px
427 -0.233533 16 O px 398 -0.231007 15 O px
423 -0.203155 16 O px 361 0.199831 14 N px
394 -0.199932 15 O px 373 0.183064 14 N px
271 0.161369 10 C s 214 -0.159183 8 C px
Vector 59 Occ=0.000000D+00 E=-7.055255D-03
MO Center= -3.2D-01, -1.0D+00, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.920518 10 C s 352 -1.442600 13 H s
449 -1.427380 17 H s 220 1.117565 8 C pz
102 -1.036321 4 C px 133 1.030264 5 C pz
335 1.016390 12 C py 459 -0.968123 18 H s
219 0.961283 8 C py 43 0.879149 2 N s
Vector 60 Occ=0.000000D+00 E= 3.160066D-03
MO Center= -4.2D-01, -7.6D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.333724 10 C s 479 -1.250963 20 H s
352 0.847615 13 H s 220 0.823353 8 C pz
449 0.701173 17 H s 104 0.692917 4 C pz
305 0.655737 11 C px 334 -0.653357 12 C px
130 -0.604609 5 C s 133 -0.591556 5 C pz
Vector 61 Occ=0.000000D+00 E= 9.582603D-03
MO Center= -4.9D-01, -1.1D+00, -6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.204022 10 C s 352 1.710934 13 H s
161 -1.451687 6 C py 459 -1.354882 18 H s
489 -1.186597 21 H s 335 -1.177051 12 C py
499 -1.133332 22 H s 469 1.046277 19 H s
336 0.686958 12 C pz 372 -0.639822 14 N s
Vector 62 Occ=0.000000D+00 E= 1.432932D-02
MO Center= 1.7D-01, -4.8D-01, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 3.769703 13 H s 335 -3.401494 12 C py
449 -2.804104 17 H s 131 2.154054 5 C px
133 2.074106 5 C pz 275 -1.924930 10 C s
459 -1.909685 18 H s 219 -1.624925 8 C py
220 1.366078 8 C pz 217 1.354282 8 C s
Vector 63 Occ=0.000000D+00 E= 1.634700D-02
MO Center= -5.3D-01, -5.1D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.824811 17 H s 352 1.799182 13 H s
43 -1.724981 2 N s 133 -1.675768 5 C pz
102 1.475033 4 C px 479 -1.466891 20 H s
130 -1.457195 5 C s 220 1.457300 8 C pz
103 1.425413 4 C py 335 -1.411247 12 C py
Vector 64 Occ=0.000000D+00 E= 3.177345D-02
MO Center= -3.1D-01, -1.1D+00, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 4.365206 18 H s 161 3.167856 6 C py
352 3.005583 13 H s 275 2.770353 10 C s
43 2.429951 2 N s 499 -2.189607 22 H s
307 -2.005026 11 C pz 335 -1.850739 12 C py
104 -1.776554 4 C pz 449 -1.551743 17 H s
Vector 65 Occ=0.000000D+00 E= 3.551509D-02
MO Center= -2.7D-01, -1.0D+00, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.719672 10 C s 449 2.832131 17 H s
372 -2.804303 14 N s 133 -2.528190 5 C pz
352 -2.458530 13 H s 131 -2.159121 5 C px
219 2.121497 8 C py 43 -2.030445 2 N s
307 -1.841844 11 C pz 306 1.814756 11 C py
Vector 66 Occ=0.000000D+00 E= 3.830619D-02
MO Center= -5.6D-01, -2.0D+00, -9.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 3.662922 20 H s 161 -2.934365 6 C py
459 -2.603469 18 H s 307 2.020172 11 C pz
449 2.030212 17 H s 372 2.000991 14 N s
219 1.916353 8 C py 131 -1.668456 5 C px
104 1.655415 4 C pz 217 -1.555157 8 C s
Vector 67 Occ=0.000000D+00 E= 4.232316D-02
MO Center= 3.7D-01, -1.1D+00, -2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.499346 17 H s 43 2.833345 2 N s
104 -2.750484 4 C pz 132 2.535424 5 C py
130 -2.124408 5 C s 499 2.105430 22 H s
489 -1.835783 21 H s 307 -1.660025 11 C pz
102 -1.589896 4 C px 101 -1.548174 4 C s
Vector 68 Occ=0.000000D+00 E= 5.440853D-02
MO Center= 1.0D-01, -7.0D-01, -2.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.758109 6 C py 459 3.548244 18 H s
102 2.410910 4 C px 499 2.402094 22 H s
489 -2.298568 21 H s 449 -2.205602 17 H s
43 -1.914754 2 N s 188 -1.501126 7 O s
132 -1.455542 5 C py 104 1.306826 4 C pz
Vector 69 Occ=0.000000D+00 E= 6.522216D-02
MO Center= 2.2D-02, -8.4D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 3.998731 18 H s 489 -3.402802 21 H s
131 2.928490 5 C px 372 2.713959 14 N s
449 -2.597067 17 H s 103 2.258999 4 C py
161 2.162345 6 C py 217 2.123607 8 C s
219 -1.987232 8 C py 160 1.911721 6 C px
Vector 70 Occ=0.000000D+00 E= 7.105453D-02
MO Center= 2.5D-01, -4.2D-01, -9.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 3.465235 20 H s 220 3.041966 8 C pz
372 -2.264199 14 N s 449 2.246611 17 H s
275 2.174912 10 C s 352 2.156163 13 H s
489 -2.095089 21 H s 130 -1.945250 5 C s
276 1.943215 10 C px 307 -1.939912 11 C pz
Vector 71 Occ=0.000000D+00 E= 7.797533D-02
MO Center= -1.0D-01, -3.6D-02, 4.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.878557 1 O s 307 2.788406 11 C pz
43 -2.735160 2 N s 161 -2.473908 6 C py
352 2.416774 13 H s 306 -2.364714 11 C py
160 2.197998 6 C px 372 2.180581 14 N s
130 -2.139952 5 C s 46 -2.079333 2 N pz
Vector 72 Occ=0.000000D+00 E= 8.234350D-02
MO Center= -5.1D-01, -2.2D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.658350 2 N s 220 -4.399532 8 C pz
307 3.748692 11 C pz 103 -3.099417 4 C py
217 -2.877203 8 C s 102 -2.721178 4 C px
72 -2.604377 3 O s 372 2.519403 14 N s
275 -2.300304 10 C s 304 -2.292403 11 C s
Vector 73 Occ=0.000000D+00 E= 8.515357D-02
MO Center= -3.6D-01, -1.5D+00, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.070846 2 N s 459 -3.815451 18 H s
161 -2.844258 6 C py 449 2.681331 17 H s
499 2.693341 22 H s 102 -2.031742 4 C px
103 -2.004519 4 C py 306 -1.925183 11 C py
131 -1.793031 5 C px 479 -1.700971 20 H s
Vector 74 Occ=0.000000D+00 E= 9.151155D-02
MO Center= -1.1D+00, -6.8D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.496254 14 N s 459 -4.886578 18 H s
275 4.509155 10 C s 220 4.401135 8 C pz
489 3.710273 21 H s 161 -3.403263 6 C py
219 3.131676 8 C py 277 3.022485 10 C py
430 -2.439570 16 O s 307 2.216858 11 C pz
Vector 75 Occ=0.000000D+00 E= 9.914936D-02
MO Center= -3.0D-01, -1.2D+00, 9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.504997 8 C s 162 6.274382 6 C pz
219 -5.080439 8 C py 275 -5.023649 10 C s
103 3.407946 4 C py 161 3.396718 6 C py
132 3.226609 5 C py 131 3.207342 5 C px
160 3.101954 6 C px 305 -2.924363 11 C px
Vector 76 Occ=0.000000D+00 E= 1.013160D-01
MO Center= -4.6D-02, -4.2D-01, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.749785 10 C s 161 5.427824 6 C py
459 5.023762 18 H s 372 4.978929 14 N s
43 -4.599844 2 N s 219 -4.505781 8 C py
102 4.176564 4 C px 352 3.193545 13 H s
220 -3.166393 8 C pz 133 -3.120979 5 C pz
Vector 77 Occ=0.000000D+00 E= 1.063774D-01
MO Center= -5.2D-01, -6.4D-01, 9.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.614283 14 N s 307 6.346233 11 C pz
401 -5.254126 15 O s 104 4.852724 4 C pz
220 -4.367883 8 C pz 459 -3.533238 18 H s
43 -3.465449 2 N s 374 3.322801 14 N py
160 -3.076942 6 C px 101 3.040071 4 C s
Vector 78 Occ=0.000000D+00 E= 1.116424D-01
MO Center= -6.7D-02, -2.7D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.826158 2 N s 275 6.572437 10 C s
220 6.465846 8 C pz 104 -4.959717 4 C pz
131 4.317088 5 C px 307 -4.165018 11 C pz
133 3.633587 5 C pz 160 3.562117 6 C px
130 -3.527826 5 C s 161 -3.431770 6 C py
Vector 79 Occ=0.000000D+00 E= 1.180317D-01
MO Center= 1.9D-01, -6.2D-01, -4.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.243553 5 C py 217 4.248149 8 C s
220 4.251562 8 C pz 275 4.071543 10 C s
162 3.752273 6 C pz 219 -3.404599 8 C py
14 -3.358906 1 O s 130 -3.206262 5 C s
159 3.172489 6 C s 104 -2.971806 4 C pz
Vector 80 Occ=0.000000D+00 E= 1.217920D-01
MO Center= 1.1D-01, -9.2D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.864086 8 C py 335 5.769032 12 C py
305 5.123974 11 C px 131 -4.953680 5 C px
352 -4.510002 13 H s 459 4.417344 18 H s
217 -4.360254 8 C s 133 -3.825659 5 C pz
479 3.691840 20 H s 159 -3.247802 6 C s
Vector 81 Occ=0.000000D+00 E= 1.267331D-01
MO Center= -6.7D-02, -1.9D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.159895 2 N s 102 -4.779202 4 C px
220 4.046557 8 C pz 131 3.855540 5 C px
430 -2.780766 16 O s 499 -2.782398 22 H s
14 -2.635889 1 O s 161 2.553344 6 C py
160 -2.444096 6 C px 103 2.266548 4 C py
Vector 82 Occ=0.000000D+00 E= 1.301748D-01
MO Center= 5.4D-02, -1.8D+00, -1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.533284 10 C s 219 7.548265 8 C py
217 -6.191248 8 C s 131 -5.474648 5 C px
449 5.107269 17 H s 133 -4.817880 5 C pz
335 4.390239 12 C py 499 -4.193540 22 H s
307 -3.958082 11 C pz 103 -3.756379 4 C py
Vector 83 Occ=0.000000D+00 E= 1.316227D-01
MO Center= 2.8D-02, 3.3D-02, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.482154 12 C py 352 -6.733224 13 H s
218 5.932871 8 C px 275 -5.536926 10 C s
43 4.732150 2 N s 160 -3.852244 6 C px
161 3.661087 6 C py 499 3.422342 22 H s
305 -3.275432 11 C px 334 2.900653 12 C px
Vector 84 Occ=0.000000D+00 E= 1.402319D-01
MO Center= -2.4D-01, -5.8D-01, 8.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.513535 17 H s 133 -5.995493 5 C pz
459 -4.893191 18 H s 275 4.660240 10 C s
335 -3.899141 12 C py 352 3.876836 13 H s
131 -3.579740 5 C px 217 -3.538724 8 C s
132 3.445571 5 C py 306 3.219622 11 C py
Vector 85 Occ=0.000000D+00 E= 1.444155D-01
MO Center= -8.7D-01, -1.5D+00, -8.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.848783 6 C py 219 -7.102442 8 C py
217 6.159805 8 C s 103 5.730933 4 C py
479 -5.664513 20 H s 459 5.426753 18 H s
336 -4.719384 12 C pz 160 4.089071 6 C px
162 3.694926 6 C pz 277 -3.487348 10 C py
Vector 86 Occ=0.000000D+00 E= 1.460555D-01
MO Center= -2.1D-01, -8.4D-01, 8.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.366789 6 C pz 217 11.361222 8 C s
131 8.045835 5 C px 459 -7.589167 18 H s
220 7.453814 8 C pz 103 7.157208 4 C py
159 7.120075 6 C s 130 -7.005250 5 C s
306 -5.617769 11 C py 101 -5.585854 4 C s
Vector 87 Occ=0.000000D+00 E= 1.493914D-01
MO Center= -7.8D-02, -1.9D+00, 6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.412976 5 C px 449 -9.253850 17 H s
162 8.933865 6 C pz 133 7.838525 5 C pz
104 -6.719914 4 C pz 43 6.301587 2 N s
101 -6.097784 4 C s 217 6.077916 8 C s
161 5.745985 6 C py 459 5.567052 18 H s
Vector 88 Occ=0.000000D+00 E= 1.537362D-01
MO Center= -4.3D-01, -3.6D-01, -5.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 8.417191 11 C px 131 -7.103834 5 C px
162 -6.548956 6 C pz 219 6.512430 8 C py
217 -6.351583 8 C s 275 6.144178 10 C s
103 -5.367125 4 C py 130 4.460992 5 C s
102 4.218947 4 C px 132 -4.135962 5 C py
Vector 89 Occ=0.000000D+00 E= 1.566741D-01
MO Center= -2.8D-01, -7.1D-01, -2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 8.225583 18 H s 372 6.112469 14 N s
489 -5.789412 21 H s 275 5.661849 10 C s
161 4.804638 6 C py 43 4.661923 2 N s
160 4.099314 6 C px 430 -3.231177 16 O s
103 -2.938289 4 C py 218 -2.941324 8 C px
Vector 90 Occ=0.000000D+00 E= 1.618194D-01
MO Center= -3.6D-01, -4.2D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 6.194165 14 N s 307 6.066269 11 C pz
133 -4.539885 5 C pz 218 -4.383900 8 C px
220 -4.114282 8 C pz 162 4.085760 6 C pz
489 -3.933835 21 H s 430 -3.130541 16 O s
43 -3.017538 2 N s 336 -2.938017 12 C pz
Vector 91 Occ=0.000000D+00 E= 1.661437D-01
MO Center= 8.0D-01, 2.9D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.269045 2 N s 102 -6.704766 4 C px
335 5.998102 12 C py 352 -5.749867 13 H s
161 -4.815646 6 C py 334 4.808668 12 C px
307 4.338261 11 C pz 103 -4.236310 4 C py
72 -4.067236 3 O s 219 3.966216 8 C py
Vector 92 Occ=0.000000D+00 E= 1.691990D-01
MO Center= 4.9D-01, 1.2D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.887650 1 O s 132 6.723621 5 C py
43 -6.366724 2 N s 162 6.221712 6 C pz
45 5.948436 2 N py 336 -5.945679 12 C pz
401 5.310643 15 O s 374 -5.222281 14 N py
104 4.912015 4 C pz 46 -4.679697 2 N pz
Vector 93 Occ=0.000000D+00 E= 1.742102D-01
MO Center= 3.2D-01, 3.3D-02, 4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 17.197210 5 C px 220 17.016800 8 C pz
132 16.808877 5 C py 217 16.742845 8 C s
104 -14.958750 4 C pz 160 14.329331 6 C px
162 13.910539 6 C pz 130 -12.796762 5 C s
307 -12.785826 11 C pz 101 -12.317249 4 C s
Vector 94 Occ=0.000000D+00 E= 1.802946D-01
MO Center= -4.1D-01, -1.3D+00, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.221065 14 N s 307 14.029500 11 C pz
220 -10.385098 8 C pz 161 -9.401874 6 C py
219 7.903943 8 C py 217 -7.428281 8 C s
104 6.815069 4 C pz 459 -6.178195 18 H s
131 -5.843524 5 C px 159 -5.604429 6 C s
Vector 95 Occ=0.000000D+00 E= 1.822891D-01
MO Center= -2.5D-01, -5.8D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 11.865355 8 C pz 103 9.028273 4 C py
307 -7.866182 11 C pz 162 6.659310 6 C pz
217 6.605111 8 C s 130 -5.952360 5 C s
131 5.977019 5 C px 101 -5.338354 4 C s
161 4.748020 6 C py 159 4.723589 6 C s
Vector 96 Occ=0.000000D+00 E= 1.877365D-01
MO Center= -1.3D-01, -1.9D-01, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.541553 2 N s 219 -12.956021 8 C py
102 -10.348695 4 C px 104 -10.234725 4 C pz
275 -7.684968 10 C s 14 -6.756435 1 O s
307 -5.772507 11 C pz 220 -5.282218 8 C pz
306 5.237909 11 C py 161 5.031882 6 C py
Vector 97 Occ=0.000000D+00 E= 1.931949D-01
MO Center= -2.7D-01, -5.3D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.589268 5 C px 372 11.789879 14 N s
307 11.688364 11 C pz 162 10.404912 6 C pz
336 -8.584698 12 C pz 217 7.550467 8 C s
130 -6.701363 5 C s 219 -6.486460 8 C py
132 5.816895 5 C py 101 -5.653881 4 C s
Vector 98 Occ=0.000000D+00 E= 1.976165D-01
MO Center= 5.4D-01, -2.7D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.940562 2 N s 307 7.542280 11 C pz
372 6.742740 14 N s 161 -5.758076 6 C py
306 -4.756027 11 C py 219 3.919940 8 C py
336 -3.861775 12 C pz 103 -3.273859 4 C py
459 -3.213086 18 H s 130 -3.186657 5 C s
Vector 99 Occ=0.000000D+00 E= 2.075099D-01
MO Center= 3.4D-01, -5.6D-01, 5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.029467 2 N s 372 -7.212447 14 N s
459 -5.045955 18 H s 102 -3.933503 4 C px
489 3.324343 21 H s 161 -3.106751 6 C py
133 -2.960240 5 C pz 306 2.950071 11 C py
103 -2.836172 4 C py 307 -2.442495 11 C pz
Vector 100 Occ=0.000000D+00 E= 2.114919D-01
MO Center= -5.4D-01, -6.5D-01, 6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.156211 8 C py 275 9.154811 10 C s
162 -7.669078 6 C pz 217 -6.988578 8 C s
43 -6.763055 2 N s 160 -6.626444 6 C px
336 6.456721 12 C pz 130 6.109750 5 C s
132 -5.601575 5 C py 307 -5.169811 11 C pz
Vector 101 Occ=0.000000D+00 E= 2.165271D-01
MO Center= 3.5D-01, 4.6D-01, 9.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.134098 2 N s 372 -10.799224 14 N s
104 -9.384891 4 C pz 102 -8.735411 4 C px
307 -7.895024 11 C pz 103 -4.135679 4 C py
132 3.674839 5 C py 305 -3.621946 11 C px
131 3.362979 5 C px 14 -3.339970 1 O s
Vector 102 Occ=0.000000D+00 E= 2.215688D-01
MO Center= 1.2D-04, -8.2D-01, 7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.895994 8 C s 219 -19.505156 8 C py
162 17.215681 6 C pz 131 15.955431 5 C px
103 14.797100 4 C py 160 13.120610 6 C px
130 -12.800487 5 C s 101 -11.114650 4 C s
161 10.420454 6 C py 43 -9.947258 2 N s
Vector 103 Occ=0.000000D+00 E= 2.272434D-01
MO Center= -8.0D-01, -4.0D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.356351 14 N s 307 7.506417 11 C pz
43 6.098990 2 N s 217 -5.642071 8 C s
401 -5.597296 15 O s 132 -4.653638 5 C py
219 4.623760 8 C py 131 -4.552863 5 C px
159 -4.530070 6 C s 304 -4.183351 11 C s
Vector 104 Occ=0.000000D+00 E= 2.345836D-01
MO Center= -3.1D-01, 8.6D-02, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.637361 4 C pz 336 -5.431512 12 C pz
43 -4.989036 2 N s 162 4.286540 6 C pz
133 -3.977916 5 C pz 103 3.490856 4 C py
217 3.419725 8 C s 305 3.027696 11 C px
306 -2.655880 11 C py 372 -2.503918 14 N s
Vector 105 Occ=0.000000D+00 E= 2.455964D-01
MO Center= -3.8D-01, 2.5D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.249862 14 N s 307 4.595421 11 C pz
220 -4.527872 8 C pz 401 -3.630886 15 O s
102 -3.544558 4 C px 374 3.437096 14 N py
305 -3.400203 11 C px 275 -3.274246 10 C s
188 2.948996 7 O s 218 2.883521 8 C px
Vector 106 Occ=0.000000D+00 E= 2.458203D-01
MO Center= -2.5D-01, -7.1D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 20.625768 8 C pz 307 -11.486287 11 C pz
131 11.274169 5 C px 275 11.221226 10 C s
104 -10.528190 4 C pz 101 -9.850284 4 C s
132 9.386988 5 C py 130 -8.893071 5 C s
160 8.479598 6 C px 217 7.432345 8 C s
Vector 107 Occ=0.000000D+00 E= 2.507537D-01
MO Center= 1.5D-01, 1.6D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 13.120648 14 N s 131 -9.658046 5 C px
217 -9.259115 8 C s 220 -9.163239 8 C pz
132 -8.508604 5 C py 307 7.454026 11 C pz
162 -7.393581 6 C pz 159 -6.223526 6 C s
101 5.639704 4 C s 160 -5.196084 6 C px
Vector 108 Occ=0.000000D+00 E= 2.581346D-01
MO Center= 4.5D-01, 4.5D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.804200 11 C pz 336 -7.282183 12 C pz
219 -6.212602 8 C py 220 -6.229470 8 C pz
104 5.155532 4 C pz 374 -5.116880 14 N py
161 5.045841 6 C py 335 -4.299925 12 C py
43 4.276583 2 N s 275 -4.292689 10 C s
Vector 109 Occ=0.000000D+00 E= 2.597885D-01
MO Center= 4.6D-02, 8.1D-02, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.782265 5 C px 220 10.107040 8 C pz
217 8.881866 8 C s 336 -8.324572 12 C pz
101 -7.514811 4 C s 162 7.049434 6 C pz
130 -6.901598 5 C s 103 6.207503 4 C py
133 5.948508 5 C pz 334 -5.640774 12 C px
Vector 110 Occ=0.000000D+00 E= 2.651890D-01
MO Center= 2.9D-01, 2.4D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.655461 6 C py 132 -5.730783 5 C py
459 5.072312 18 H s 372 4.748696 14 N s
14 -4.458796 1 O s 72 3.819730 3 O s
217 -3.822766 8 C s 45 -3.741510 2 N py
155 -3.705085 6 C s 131 -3.565056 5 C px
Vector 111 Occ=0.000000D+00 E= 2.683324D-01
MO Center= -4.9D-01, 8.4D-02, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 17.441157 8 C pz 131 15.323686 5 C px
130 -14.537265 5 C s 162 14.234341 6 C pz
132 11.870286 5 C py 101 -11.690863 4 C s
217 11.670677 8 C s 160 11.594389 6 C px
104 -9.716520 4 C pz 306 -9.631678 11 C py
Vector 112 Occ=0.000000D+00 E= 2.743406D-01
MO Center= 6.0D-02, -1.0D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.345835 8 C py 335 5.677769 12 C py
130 5.359996 5 C s 305 5.381756 11 C px
275 5.317429 10 C s 43 -4.854936 2 N s
217 -4.741195 8 C s 352 -4.594707 13 H s
101 4.286502 4 C s 103 -4.072581 4 C py
Vector 113 Occ=0.000000D+00 E= 2.782321D-01
MO Center= 2.9D-01, -6.8D-02, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.962651 10 C s 334 6.947537 12 C px
46 6.467868 2 N pz 336 6.420145 12 C pz
218 6.143684 8 C px 131 -6.007981 5 C px
335 5.866644 12 C py 217 -5.723176 8 C s
72 5.376155 3 O s 45 -5.191395 2 N py
Vector 114 Occ=0.000000D+00 E= 2.873271D-01
MO Center= -4.4D-01, -9.7D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 21.750702 10 C s 220 8.926981 8 C pz
219 8.827934 8 C py 161 -7.675540 6 C py
305 7.264136 11 C px 218 -6.112038 8 C px
499 -4.664548 22 H s 352 4.625932 13 H s
335 -4.546486 12 C py 130 -4.315559 5 C s
Vector 115 Occ=0.000000D+00 E= 2.921869D-01
MO Center= -5.6D-01, -3.6D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.785874 11 C pz 220 -12.710897 8 C pz
372 8.665561 14 N s 104 8.488350 4 C pz
103 -8.044794 4 C py 162 -8.008435 6 C pz
130 7.568746 5 C s 161 -7.099734 6 C py
101 6.886368 4 C s 217 -6.870164 8 C s
Vector 116 Occ=0.000000D+00 E= 2.971903D-01
MO Center= 2.0D-01, -1.9D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.669636 8 C s 103 9.101086 4 C py
220 6.707187 8 C pz 130 -6.541626 5 C s
45 -6.383094 2 N py 160 6.404022 6 C px
162 6.170538 6 C pz 131 5.604406 5 C px
374 5.088157 14 N py 372 -4.981586 14 N s
Vector 117 Occ=0.000000D+00 E= 2.989148D-01
MO Center= -3.4D-01, -3.0D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.329406 10 C s 217 -9.122818 8 C s
103 -7.784291 4 C py 335 7.677272 12 C py
219 7.366610 8 C py 305 7.217471 11 C px
131 -7.172665 5 C px 104 7.019944 4 C pz
133 -6.369071 5 C pz 130 5.632806 5 C s
Vector 118 Occ=0.000000D+00 E= 3.074753D-01
MO Center= -1.1D+00, -7.0D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 13.422500 6 C py 307 -11.239635 11 C pz
220 10.192736 8 C pz 459 8.596484 18 H s
219 -5.625263 8 C py 372 -5.016742 14 N s
334 -4.518929 12 C px 306 4.450187 11 C py
102 3.973764 4 C px 101 -3.541709 4 C s
Vector 119 Occ=0.000000D+00 E= 3.116397D-01
MO Center= -3.0D-01, 2.9D-02, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.484408 8 C s 374 9.195195 14 N py
306 -7.543325 11 C py 104 -6.769104 4 C pz
131 6.657283 5 C px 162 6.352644 6 C pz
401 -5.888499 15 O s 219 -5.737541 8 C py
218 -5.051900 8 C px 430 4.745519 16 O s
Vector 120 Occ=0.000000D+00 E= 3.199275D-01
MO Center= -4.2D-01, -2.0D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.670442 12 C py 132 6.025883 5 C py
372 5.507846 14 N s 162 4.711941 6 C pz
306 -4.690717 11 C py 46 -4.273874 2 N pz
305 -4.155786 11 C px 336 -4.045939 12 C pz
102 3.715859 4 C px 14 3.676601 1 O s
Vector 121 Occ=0.000000D+00 E= 3.204308D-01
MO Center= 4.8D-01, 1.5D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.569490 6 C py 132 -5.271096 5 C py
459 5.253648 18 H s 336 4.891505 12 C pz
307 -4.517989 11 C pz 375 4.473235 14 N pz
373 4.419402 14 N px 449 -4.159528 17 H s
305 -3.743813 11 C px 131 3.327546 5 C px
Vector 122 Occ=0.000000D+00 E= 3.255260D-01
MO Center= -2.8D-01, -7.6D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.122227 5 C py 162 13.612021 6 C pz
219 -10.186739 8 C py 131 9.913913 5 C px
217 9.306259 8 C s 220 8.935993 8 C pz
161 -8.214566 6 C py 130 -7.723257 5 C s
372 7.015149 14 N s 459 -6.989881 18 H s
Vector 123 Occ=0.000000D+00 E= 3.291792D-01
MO Center= 1.8D-01, 2.6D-01, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 9.714385 8 C pz 372 8.232356 14 N s
335 -8.134751 12 C py 104 -7.943647 4 C pz
430 -6.827937 16 O s 374 -6.717961 14 N py
219 -6.635824 8 C py 43 -6.550385 2 N s
133 6.488922 5 C pz 275 6.477828 10 C s
Vector 124 Occ=0.000000D+00 E= 3.299653D-01
MO Center= -7.6D-01, -2.1D-01, -7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.432795 10 C s 219 8.557427 8 C py
218 -7.500591 8 C px 220 7.306318 8 C pz
336 -6.836482 12 C pz 305 6.588066 11 C px
104 5.955546 4 C pz 160 5.857461 6 C px
375 -5.408743 14 N pz 306 -5.367867 11 C py
Vector 125 Occ=0.000000D+00 E= 3.346492D-01
MO Center= -1.4D+00, -6.4D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.085398 8 C pz 217 7.650704 8 C s
307 -7.363133 11 C pz 159 6.470708 6 C s
162 4.414970 6 C pz 188 -4.239063 7 O s
213 4.098962 8 C s 103 3.994718 4 C py
373 -3.931812 14 N px 304 3.907042 11 C s
Vector 126 Occ=0.000000D+00 E= 3.380348D-01
MO Center= -5.1D-01, -3.0D-01, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 15.006739 8 C pz 307 -8.592048 11 C pz
275 7.527573 10 C s 104 -6.679523 4 C pz
102 6.332362 4 C px 43 6.127468 2 N s
160 5.714957 6 C px 188 -5.679563 7 O s
14 -5.351353 1 O s 218 -4.797071 8 C px
Vector 127 Occ=0.000000D+00 E= 3.436229D-01
MO Center= 6.0D-01, 2.5D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 10.684020 4 C py 219 -9.854267 8 C py
217 9.492064 8 C s 45 -6.962720 2 N py
131 6.175395 5 C px 130 -5.848942 5 C s
300 4.852572 11 C s 101 -4.620835 4 C s
335 -4.568380 12 C py 336 -4.339304 12 C pz
Vector 128 Occ=0.000000D+00 E= 3.494900D-01
MO Center= -7.5D-01, -3.2D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.218853 8 C py 372 -9.934455 14 N s
162 -9.004182 6 C pz 131 -6.476772 5 C px
401 5.986281 15 O s 161 -5.690790 6 C py
335 5.480942 12 C py 103 -5.360472 4 C py
217 -5.198047 8 C s 449 4.557100 17 H s
Vector 129 Occ=0.000000D+00 E= 3.513218D-01
MO Center= 5.0D-02, -4.4D-01, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.211505 5 C px 43 13.451268 2 N s
217 13.179692 8 C s 220 13.233344 8 C pz
162 10.199418 6 C pz 133 8.742345 5 C pz
101 -8.611043 4 C s 336 -7.950788 12 C pz
159 7.681372 6 C s 103 7.122648 4 C py
Vector 130 Occ=0.000000D+00 E= 3.588661D-01
MO Center= -1.7D-01, 1.0D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 16.271005 8 C pz 104 -12.462834 4 C pz
372 10.863319 14 N s 217 10.038529 8 C s
131 9.692879 5 C px 130 -9.329681 5 C s
307 -8.996068 11 C pz 101 -8.183326 4 C s
306 -7.626972 11 C py 160 7.533585 6 C px
Vector 131 Occ=0.000000D+00 E= 3.603588D-01
MO Center= -3.3D-01, -2.5D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 14.147134 14 N s 220 -9.584875 8 C pz
43 9.042446 2 N s 307 7.186373 11 C pz
161 6.214103 6 C py 430 -6.153289 16 O s
159 -5.537626 6 C s 103 -5.109434 4 C py
217 -5.120412 8 C s 131 -5.057338 5 C px
Vector 132 Occ=0.000000D+00 E= 3.685465D-01
MO Center= 2.0D-01, -1.0D-01, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 18.482797 5 C px 160 18.547175 6 C px
217 17.808112 8 C s 220 15.965419 8 C pz
132 14.160915 5 C py 101 -13.080023 4 C s
162 13.055415 6 C pz 130 -12.049551 5 C s
133 10.465592 5 C pz 334 -10.427788 12 C px
Vector 133 Occ=0.000000D+00 E= 3.748537D-01
MO Center= -7.0D-01, -4.8D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 7.637890 8 C px 133 7.401205 5 C pz
188 7.296808 7 O s 220 -6.900883 8 C pz
372 6.039261 14 N s 162 -5.998885 6 C pz
307 5.695384 11 C pz 449 -5.324312 17 H s
305 -5.040015 11 C px 375 -5.022902 14 N pz
Vector 134 Occ=0.000000D+00 E= 3.810854D-01
MO Center= 1.9D-01, 1.8D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 21.290716 14 N s 43 12.984345 2 N s
217 -10.610763 8 C s 103 -9.946705 4 C py
401 -9.631169 15 O s 162 -8.653743 6 C pz
72 -8.379491 3 O s 430 -8.331840 16 O s
160 -7.797544 6 C px 307 7.272711 11 C pz
Vector 135 Occ=0.000000D+00 E= 3.929945D-01
MO Center= 1.4D-02, -5.6D-02, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.323775 2 N s 131 9.198909 5 C px
102 -9.066886 4 C px 218 -8.136797 8 C px
104 -7.564083 4 C pz 160 7.299638 6 C px
130 -6.374454 5 C s 188 6.086199 7 O s
44 6.054295 2 N px 132 6.048134 5 C py
Vector 136 Occ=0.000000D+00 E= 4.005649D-01
MO Center= -1.3D-01, 2.4D-01, -7.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 28.406791 14 N s 307 23.362432 11 C pz
104 18.233934 4 C pz 43 -15.615491 2 N s
220 -15.662602 8 C pz 401 -13.279525 15 O s
131 -13.110948 5 C px 132 -11.352498 5 C py
102 10.997776 4 C px 159 -10.971694 6 C s
Vector 137 Occ=0.000000D+00 E= 4.093330D-01
MO Center= 1.6D-01, -4.1D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.319820 8 C s 130 -11.049793 5 C s
131 10.837045 5 C px 103 10.387915 4 C py
101 -9.019565 4 C s 160 8.685795 6 C px
336 -8.673834 12 C pz 220 8.215711 8 C pz
306 -7.576950 11 C py 246 -7.322935 9 O s
Vector 138 Occ=0.000000D+00 E= 4.176486D-01
MO Center= 4.7D-01, 2.4D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.356718 2 N s 372 -17.918257 14 N s
72 -12.398182 3 O s 14 -10.438814 1 O s
307 -9.885519 11 C pz 246 6.838710 9 O s
430 6.642034 16 O s 102 -6.036380 4 C px
375 5.716469 14 N pz 104 -5.562564 4 C pz
Vector 139 Occ=0.000000D+00 E= 4.235098D-01
MO Center= -1.5D+00, -4.3D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 19.531430 8 C py 162 -12.536175 6 C pz
43 -11.275859 2 N s 131 -10.200681 5 C px
188 -10.244504 7 O s 217 -9.561098 8 C s
160 -7.100114 6 C px 334 7.046139 12 C px
132 -6.830376 5 C py 336 6.654333 12 C pz
Vector 140 Occ=0.000000D+00 E= 4.316699D-01
MO Center= -1.3D-01, -2.5D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.452751 5 C s 155 -8.780798 6 C s
213 8.428934 8 C s 103 7.329240 4 C py
336 -7.341965 12 C pz 217 6.513396 8 C s
14 5.957932 1 O s 219 -5.541343 8 C py
220 5.207033 8 C pz 162 5.156081 6 C pz
Vector 141 Occ=0.000000D+00 E= 4.458722D-01
MO Center= -7.3D-01, -1.4D+00, -1.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 7.823720 15 O s 430 -6.522220 16 O s
131 6.199588 5 C px 220 5.813484 8 C pz
104 -4.664316 4 C pz 130 -4.608673 5 C s
218 -4.310883 8 C px 14 -4.264594 1 O s
374 -4.083063 14 N py 101 -3.867470 4 C s
Vector 142 Occ=0.000000D+00 E= 4.517341D-01
MO Center= -2.6D-01, -5.2D-01, 5.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.151381 6 C s 219 11.210875 8 C py
161 -11.096487 6 C py 217 -9.707729 8 C s
131 -9.453015 5 C px 130 9.025608 5 C s
220 -8.946264 8 C pz 101 8.377558 4 C s
162 -8.329851 6 C pz 160 -8.169453 6 C px
Vector 143 Occ=0.000000D+00 E= 4.617888D-01
MO Center= -2.8D-01, 3.7D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 18.192663 14 N s 430 -18.225532 16 O s
307 17.977105 11 C pz 220 -12.537019 8 C pz
217 -10.481302 8 C s 374 -10.383032 14 N py
72 9.785275 3 O s 375 -8.958992 14 N pz
401 8.518256 15 O s 131 -7.720035 5 C px
Vector 144 Occ=0.000000D+00 E= 4.699019D-01
MO Center= -1.1D-01, -1.1D+00, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.960664 3 O s 14 12.017854 1 O s
46 -9.057339 2 N pz 45 8.748045 2 N py
213 -7.938868 8 C s 336 -7.436513 12 C pz
430 -6.126626 16 O s 307 5.867059 11 C pz
104 4.569719 4 C pz 161 4.286118 6 C py
Vector 145 Occ=0.000000D+00 E= 4.759405D-01
MO Center= 2.2D-01, 2.5D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.031230 1 O s 401 15.707043 15 O s
43 -15.241849 2 N s 372 -13.476576 14 N s
329 11.284915 12 C s 374 -11.211920 14 N py
104 10.689485 4 C pz 45 9.217336 2 N py
430 -9.054597 16 O s 46 -8.682975 2 N pz
Vector 146 Occ=0.000000D+00 E= 4.923926D-01
MO Center= 2.1D-01, 1.3D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.781061 2 N s 126 -9.910938 5 C s
102 -8.076860 4 C px 104 -7.470287 4 C pz
401 6.511546 15 O s 14 -6.351527 1 O s
336 5.669528 12 C pz 103 -5.552064 4 C py
430 -5.412130 16 O s 307 -5.356774 11 C pz
Vector 147 Occ=0.000000D+00 E= 4.955008D-01
MO Center= 3.2D-01, -1.6D-02, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.730755 3 O s 329 10.278695 12 C s
430 10.221486 16 O s 103 9.860013 4 C py
43 -9.421253 2 N s 45 -9.450212 2 N py
300 -7.745431 11 C s 374 7.557574 14 N py
130 -7.049255 5 C s 217 6.955248 8 C s
Vector 148 Occ=0.000000D+00 E= 5.032835D-01
MO Center= 7.1D-01, -4.4D-01, 8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.650156 3 O s 14 19.871952 1 O s
45 17.781416 2 N py 46 -12.645593 2 N pz
103 -10.236744 4 C py 219 8.885489 8 C py
161 -7.363362 6 C py 213 7.217308 8 C s
217 -7.213645 8 C s 220 -6.578626 8 C pz
center of mass
--------------
x = -0.11441509 y = -0.08254843 z = 0.03893667
moments of inertia (a.u.)
------------------
4215.509473770298 -833.274621610968 -1138.130461218637
-833.274621610968 4202.770353828724 -244.818419263015
-1138.130461218637 -244.818419263015 2946.790579507016
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 0.159344 7.933479 7.933479 -15.707613
1 0 1 0 -1.412725 8.834339 8.834339 -19.081402
1 0 0 1 -0.731196 -1.814336 -1.814336 2.897475
2 2 0 0 -85.398200 -418.452011 -418.452011 751.505822
2 1 1 0 -9.049327 -221.959969 -221.959969 434.870611
2 1 0 1 -10.356579 -290.986391 -290.986391 571.616202
2 0 2 0 -71.367255 -441.354429 -441.354429 811.341603
2 0 1 1 4.774827 -69.770240 -69.770240 144.315306
2 0 0 2 -90.924720 -752.591076 -752.591076 1414.257433
Task times cpu: 134.9s wall: 136.9s
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-C7H7N2O6-55388.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 56 is plotted
max element 0.221793818460636
Task times cpu: 4.2s wall: 482.1s
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-C7H7N2O6-55388.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 57 is plotted
max element 0.313195475039186
Task times cpu: 1.3s wall: 496.3s
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: 3.10e+04 3.11e+04 1.61e+07 5.14e+05 2.74e+06 0 0 2.35e+05
number of processes/call 1.35e+00 4.19e+00 1.33e+00 0.00e+00 0.00e+00
bytes total: 1.55e+11 7.12e+09 1.74e+10 0.00e+00 0.00e+00 1.88e+06
bytes remote: 1.44e+11 5.43e+09 1.55e+10 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3875328 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 168936 56722936
maximum total K-bytes 169 56723
maximum total M-bytes 1 57
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 13521.0s wall: 15235.3s
##################### 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.